Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11460. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,phase=(1,7)) pm6 geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,101=1,102=7/1,23; 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=200,44=3,71=1,101=1,102=7/23(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=200,44=3,71=1,101=1,102=7/23(-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 -0.65607 0.73012 -0.64512 C -0.65593 -0.72973 -0.64541 C -1.80143 -1.41363 -0.05904 C -2.85271 -0.72425 0.4463 C -2.85287 0.72373 0.44655 C -1.80176 1.41354 -0.05853 C 0.48504 1.41359 -0.9906 C 0.48537 -1.41281 -0.99118 H -1.78355 -2.50337 -0.05936 H -3.71939 -1.23226 0.86805 H -3.71969 1.23139 0.86845 H -1.78414 2.50329 -0.05849 H 1.17758 1.09279 -1.76301 H 1.17763 -1.09159 -1.76369 H 0.60135 2.46592 -0.75796 H 0.60187 -2.46523 -0.75902 S 1.81072 -0.0001 0.37052 O 3.12568 0.00008 -0.18041 O 1.4217 -0.00043 1.74027 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 = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656067 0.730116 -0.645120 2 6 0 -0.655930 -0.729731 -0.645407 3 6 0 -1.801430 -1.413626 -0.059039 4 6 0 -2.852705 -0.724248 0.446303 5 6 0 -2.852873 0.723734 0.446554 6 6 0 -1.801756 1.413536 -0.058529 7 6 0 0.485036 1.413592 -0.990604 8 6 0 0.485369 -1.412807 -0.991175 9 1 0 -1.783548 -2.503371 -0.059355 10 1 0 -3.719390 -1.232258 0.868045 11 1 0 -3.719689 1.231394 0.868452 12 1 0 -1.784136 2.503285 -0.058486 13 1 0 1.177581 1.092789 -1.763013 14 1 0 1.177625 -1.091585 -1.763689 15 1 0 0.601353 2.465920 -0.757962 16 1 0 0.601867 -2.465233 -0.759021 17 16 0 1.810718 -0.000099 0.370516 18 8 0 3.125678 0.000083 -0.180409 19 8 0 1.421696 -0.000427 1.740267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459847 0.000000 3 C 2.500195 1.457295 0.000000 4 C 2.851596 2.453096 1.354914 0.000000 5 C 2.453110 2.851578 2.435049 1.447982 0.000000 6 C 1.457311 2.500187 2.827162 2.435050 1.354911 7 C 1.374269 2.452508 3.753519 4.216109 3.699049 8 C 2.452499 1.374304 2.469479 3.699080 4.216128 9 H 3.474158 2.181921 1.089892 2.136367 3.437093 10 H 3.940118 3.453673 2.137978 1.089534 2.180461 11 H 3.453688 3.940101 3.396482 2.180460 1.089535 12 H 2.181927 3.474150 3.916949 3.437095 2.136367 13 H 2.177954 2.816449 4.249724 4.942257 4.611176 14 H 2.816419 2.177939 3.447363 4.611134 4.942213 15 H 2.146358 3.435930 4.616572 4.853653 4.051882 16 H 3.435932 2.146376 2.715085 4.051901 4.853674 17 S 2.765820 2.765649 3.902588 4.719920 4.720042 18 O 3.879497 3.879357 5.127348 6.054625 6.054736 19 O 3.246670 3.246514 3.952616 4.524242 4.524383 6 7 8 9 10 6 C 0.000000 7 C 2.469450 0.000000 8 C 3.753530 2.826399 0.000000 9 H 3.916949 4.621287 2.684325 0.000000 10 H 3.396481 5.303989 4.601010 2.494651 0.000000 11 H 2.137975 4.600978 5.304010 4.307892 2.463652 12 H 1.089891 2.684291 4.621292 5.006656 4.307894 13 H 3.447404 1.085886 2.711624 4.960151 6.025665 14 H 4.249696 2.711688 1.085900 3.696815 5.561166 15 H 2.715079 1.083995 3.887462 5.556047 5.915170 16 H 4.616594 3.887488 1.084005 2.486200 4.779208 17 S 3.902872 2.368249 2.367804 4.401126 5.687517 18 O 5.127603 3.102807 3.102391 5.512026 7.033696 19 O 3.952923 3.214722 3.214390 4.447129 5.358073 11 12 13 14 15 11 H 0.000000 12 H 2.494652 0.000000 13 H 5.561211 3.696847 0.000000 14 H 6.025619 4.960125 2.184374 0.000000 15 H 4.779192 2.486206 1.796568 3.741580 0.000000 16 H 5.915198 5.556072 3.741519 1.796598 4.931153 17 S 5.687699 4.401585 2.479357 2.479310 2.969390 18 O 7.033867 5.512455 2.737467 2.737412 3.575771 19 O 5.358291 4.447634 3.678000 3.678030 3.605132 16 17 18 19 16 H 0.000000 17 S 2.968848 0.000000 18 O 3.575220 1.425706 0.000000 19 O 3.604695 1.423923 2.567596 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0052514 0.7011476 0.6546649 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7135355618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400174217589E-02 A.U. after 22 cycles NFock= 21 Conv=0.34D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=7.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=5.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.64D-05 Max=8.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.98D-06 Max=7.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.04D-08 Max=7.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.33D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17910 -1.10952 -1.09180 -1.03168 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53271 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32946 -0.32941 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28955 0.29296 Alpha virt. eigenvalues -- 0.30124 0.30213 0.33744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948774 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948820 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172165 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125513 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125511 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172173 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412615 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412617 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844515 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844513 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824301 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824292 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834116 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834116 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659658 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672864 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 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.643892 Mulliken charges: 1 1 C 0.051226 2 C 0.051180 3 C -0.172165 4 C -0.125513 5 C -0.125511 6 C -0.172173 7 C -0.412615 8 C -0.412617 9 H 0.155485 10 H 0.150227 11 H 0.150227 12 H 0.155487 13 H 0.175699 14 H 0.175708 15 H 0.165884 16 H 0.165884 17 S 1.340342 18 O -0.672864 19 O -0.643892 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051226 2 C 0.051180 3 C -0.016680 4 C 0.024714 5 C 0.024716 6 C -0.016686 7 C -0.071031 8 C -0.071025 17 S 1.340342 18 O -0.672864 19 O -0.643892 APT charges: 1 1 C 0.051226 2 C 0.051180 3 C -0.172165 4 C -0.125513 5 C -0.125511 6 C -0.172173 7 C -0.412615 8 C -0.412617 9 H 0.155485 10 H 0.150227 11 H 0.150227 12 H 0.155487 13 H 0.175699 14 H 0.175708 15 H 0.165884 16 H 0.165884 17 S 1.340342 18 O -0.672864 19 O -0.643892 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051226 2 C 0.051180 3 C -0.016680 4 C 0.024714 5 C 0.024716 6 C -0.016686 7 C -0.071031 8 C -0.071025 17 S 1.340342 18 O -0.672864 19 O -0.643892 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2221 Y= 0.0002 Z= -1.9529 Tot= 3.7677 N-N= 3.377135355618D+02 E-N=-6.035259303002D+02 KE=-3.434131031355D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.064 0.007 83.333 -27.284 -0.001 56.606 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001101 0.000006082 -0.000005216 2 6 0.000016634 -0.000011295 -0.000010046 3 6 -0.000004669 -0.000001364 0.000004165 4 6 0.000002551 -0.000004852 0.000000002 5 6 0.000000945 0.000004897 -0.000000126 6 6 -0.000002558 0.000000845 0.000001926 7 6 -0.000001679 -0.000004379 0.000000111 8 6 -0.000026012 0.000001569 -0.000006216 9 1 -0.000000421 0.000000037 -0.000001011 10 1 -0.000000257 -0.000000158 -0.000000372 11 1 0.000000209 -0.000000022 -0.000000110 12 1 -0.000000254 -0.000000073 -0.000000048 13 1 -0.000001544 0.000001254 -0.000001180 14 1 0.000001206 -0.000002023 0.000003232 15 1 -0.000001322 0.000002268 0.000001451 16 1 0.000001333 0.000001812 0.000002817 17 16 0.000010054 0.000008426 0.000002618 18 8 0.000007507 -0.000000823 0.000000039 19 8 -0.000000621 -0.000002203 0.000007963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026012 RMS 0.000005567 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 1 7 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2444 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701749 0.727322 -0.663344 2 6 0 -0.701613 -0.726928 -0.663630 3 6 0 -1.843762 -1.412942 -0.080521 4 6 0 -2.896644 -0.723057 0.425887 5 6 0 -2.896811 0.722554 0.426138 6 6 0 -1.844087 1.412863 -0.080010 7 6 0 0.453808 1.404906 -0.998103 8 6 0 0.454143 -1.404114 -0.998664 9 1 0 -1.826157 -2.502554 -0.080687 10 1 0 -3.762482 -1.232659 0.847373 11 1 0 -3.762781 1.231806 0.847780 12 1 0 -1.826743 2.502480 -0.079817 13 1 0 1.125793 1.095757 -1.794118 14 1 0 1.125836 -1.094546 -1.794786 15 1 0 0.572025 2.455587 -0.758168 16 1 0 0.572531 -2.454900 -0.759228 17 16 0 1.758931 -0.000091 0.341493 18 8 0 3.080134 0.000088 -0.198827 19 8 0 1.379206 -0.000421 1.716078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454250 0.000000 3 C 2.494916 1.454350 0.000000 4 C 2.847383 2.450556 1.356817 0.000000 5 C 2.450570 2.847365 2.434329 1.445610 0.000000 6 C 1.454366 2.494908 2.825805 2.434330 1.356813 7 C 1.380759 2.447772 3.749806 4.216812 3.704149 8 C 2.447763 1.380797 2.474557 3.704182 4.216832 9 H 3.469277 2.181117 1.089755 2.137562 3.435767 10 H 3.935973 3.450770 2.138920 1.089505 2.179376 11 H 3.450786 3.935956 3.396921 2.179375 1.089506 12 H 2.181124 3.469269 3.915458 3.435769 2.137563 13 H 2.180436 2.817729 4.248322 4.941306 4.609790 14 H 2.817699 2.180419 3.443630 4.609744 4.941259 15 H 2.149044 3.429212 4.610937 4.851539 4.054480 16 H 3.429215 2.149062 2.717497 4.054498 4.851561 17 S 2.755681 2.755511 3.892767 4.712132 4.712252 18 O 3.879082 3.878944 5.124002 6.052692 6.052802 19 O 3.243707 3.243552 3.951013 4.524344 4.524485 6 7 8 9 10 6 C 0.000000 7 C 2.474526 0.000000 8 C 3.749819 2.809020 0.000000 9 H 3.915459 4.616074 2.692401 0.000000 10 H 3.396920 5.304680 4.606211 2.494652 0.000000 11 H 2.138917 4.606177 5.304704 4.307902 2.464466 12 H 1.089755 2.692365 4.616080 5.005034 4.307903 13 H 3.443677 1.086636 2.707991 4.959607 6.024470 14 H 4.248293 2.708059 1.086652 3.692544 5.558393 15 H 2.717493 1.084193 3.868982 5.549182 5.913449 16 H 4.610962 3.869013 1.084203 2.493269 4.781985 17 S 3.893051 2.339206 2.338754 4.392427 5.679890 18 O 5.124256 3.083820 3.083399 5.508980 7.031045 19 O 3.951318 3.193444 3.193104 4.445603 5.358173 11 12 13 14 15 11 H 0.000000 12 H 2.494652 0.000000 13 H 5.558443 3.692583 0.000000 14 H 6.024421 4.959580 2.190303 0.000000 15 H 4.781972 2.493281 1.796938 3.739616 0.000000 16 H 5.913477 5.549210 3.739554 1.796967 4.910487 17 S 5.680071 4.392884 2.482455 2.482404 2.940809 18 O 7.031216 5.509407 2.750435 2.750380 3.554286 19 O 5.358391 4.446106 3.686095 3.686118 3.578465 16 17 18 19 16 H 0.000000 17 S 2.940275 0.000000 18 O 3.553742 1.427418 0.000000 19 O 3.578034 1.426069 2.561252 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0207076 0.7030011 0.6561176 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0044387790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.082131 0.000010 -0.037864 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.370030831277E-02 A.U. after 17 cycles NFock= 16 Conv=0.26D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=6.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=2.86D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=5.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.12D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=8.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=7.63D-08 Max=7.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.61D-08 Max=2.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=4.02D-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 -0.001049045 -0.000966513 0.000632790 2 6 -0.001031544 0.000960702 0.000628533 3 6 0.000518165 0.000138186 -0.000488990 4 6 -0.000228702 0.000522296 -0.000002706 5 6 -0.000230083 -0.000522329 -0.000002967 6 6 0.000520500 -0.000138465 -0.000491035 7 6 0.003552098 -0.002008489 0.002773409 8 6 0.003528209 0.002005121 0.002769155 9 1 0.000017780 0.000016681 -0.000016565 10 1 0.000014703 -0.000004787 -0.000004858 11 1 0.000015172 0.000004617 -0.000004588 12 1 0.000017982 -0.000016714 -0.000015579 13 1 -0.000364976 0.000213367 -0.000129223 14 1 -0.000362171 -0.000214236 -0.000124621 15 1 0.000220107 -0.000200595 0.000295917 16 1 0.000222575 0.000204381 0.000297250 17 16 -0.005017082 0.000009803 -0.005392618 18 8 -0.000658877 -0.000000963 0.000507380 19 8 0.000315191 -0.000002065 -0.001230684 ------------------------------------------------------------------- Cartesian Forces: Max 0.005392618 RMS 0.001403688 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 = 0.000004809 at pt 43 Maximum DWI gradient std dev = 0.055099015 at pt 41 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.24426 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704724 0.724004 -0.661109 2 6 0 -0.704584 -0.723617 -0.661398 3 6 0 -1.842301 -1.412188 -0.082227 4 6 0 -2.897258 -0.721442 0.425722 5 6 0 -2.897425 0.720939 0.425972 6 6 0 -1.842623 1.412109 -0.081716 7 6 0 0.466933 1.396059 -0.985879 8 6 0 0.467233 -1.395296 -0.986456 9 1 0 -1.825194 -2.501636 -0.081659 10 1 0 -3.761826 -1.233106 0.847199 11 1 0 -3.762121 1.232254 0.847613 12 1 0 -1.825768 2.501560 -0.080769 13 1 0 1.114953 1.101217 -1.807201 14 1 0 1.115038 -1.100032 -1.807811 15 1 0 0.583915 2.446003 -0.741446 16 1 0 0.584406 -2.445335 -0.742496 17 16 0 1.750994 -0.000071 0.332963 18 8 0 3.078148 0.000085 -0.197216 19 8 0 1.380240 -0.000428 1.712327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447621 0.000000 3 C 2.488474 1.450507 0.000000 4 C 2.842133 2.447376 1.359439 0.000000 5 C 2.447385 2.842124 2.433472 1.442381 0.000000 6 C 1.450516 2.488471 2.824298 2.433473 1.359438 7 C 1.389213 2.443515 3.746385 4.218318 3.710527 8 C 2.443515 1.389234 2.480295 3.710542 4.218332 9 H 3.463520 2.180187 1.089582 2.139123 3.434001 10 H 3.930795 3.447053 2.140206 1.089460 2.177823 11 H 3.447062 3.930786 3.397556 2.177822 1.089460 12 H 2.180192 3.463517 3.913784 3.434001 2.139123 13 H 2.183355 2.820213 4.247128 4.940229 4.607695 14 H 2.820207 2.183341 3.438159 4.607659 4.940201 15 H 2.152284 3.422445 4.605077 4.849077 4.056900 16 H 3.422454 2.152297 2.718870 4.056910 4.849098 17 S 2.746455 2.746295 3.883070 4.704809 4.704924 18 O 3.879352 3.879210 5.120406 6.050961 6.051071 19 O 3.241153 3.240997 3.949464 4.524622 4.524765 6 7 8 9 10 6 C 0.000000 7 C 2.480285 0.000000 8 C 3.746400 2.791355 0.000000 9 H 3.913784 4.611234 2.701456 0.000000 10 H 3.397556 5.306136 4.612325 2.494492 0.000000 11 H 2.140204 4.612312 5.306154 4.307803 2.465360 12 H 1.089582 2.701450 4.611248 5.003196 4.307804 13 H 3.438198 1.086937 2.706611 4.960091 6.023112 14 H 4.247119 2.706674 1.086948 3.686334 5.554331 15 H 2.718872 1.084350 3.850874 5.542405 5.911438 16 H 4.605103 3.850888 1.084356 2.499209 4.783969 17 S 3.883335 2.310268 2.309884 4.383932 5.672390 18 O 5.120657 3.064176 3.063800 5.505881 7.028286 19 O 3.949771 3.172478 3.172171 4.444011 5.358058 11 12 13 14 15 11 H 0.000000 12 H 2.494493 0.000000 13 H 5.554373 3.686376 0.000000 14 H 6.023083 4.960089 2.201249 0.000000 15 H 4.783965 2.499230 1.796186 3.740801 0.000000 16 H 5.911464 5.542435 3.740736 1.796192 4.891338 17 S 5.672560 4.384354 2.489515 2.489431 2.915426 18 O 7.028455 5.506298 2.767432 2.767323 3.535520 19 O 5.358275 4.444504 3.697442 3.697409 3.555300 16 17 18 19 16 H 0.000000 17 S 2.914937 0.000000 18 O 3.534991 1.429135 0.000000 19 O 3.554867 1.428322 2.555238 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0359738 0.7047052 0.6575261 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2784772847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= 0.000056 0.000000 0.000048 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.263660881677E-02 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.45D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.34D-09 Max=3.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002108877 -0.001976877 0.001445252 2 6 -0.002109358 0.001974236 0.001445261 3 6 0.001054853 0.000385414 -0.001120565 4 6 -0.000484894 0.001129192 -0.000035539 5 6 -0.000484228 -0.001129173 -0.000035841 6 6 0.001056399 -0.000385250 -0.001119922 7 6 0.007997616 -0.004964091 0.006700673 8 6 0.007992551 0.004957541 0.006702726 9 1 0.000045706 0.000042664 -0.000039352 10 1 0.000035942 -0.000017550 -0.000003927 11 1 0.000036010 0.000017602 -0.000003920 12 1 0.000045928 -0.000042685 -0.000039203 13 1 -0.000714204 0.000392894 -0.000446996 14 1 -0.000713118 -0.000392989 -0.000447405 15 1 0.000536759 -0.000453995 0.000726385 16 1 0.000535892 0.000453227 0.000726158 17 16 -0.011907620 0.000011111 -0.012765206 18 8 -0.001565984 -0.000000447 0.001178652 19 8 0.000750626 -0.000000825 -0.002867231 ------------------------------------------------------------------- Cartesian Forces: Max 0.012765206 RMS 0.003290008 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 = 0.000005560 at pt 69 Maximum DWI gradient std dev = 0.025489404 at pt 21 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 0.48848 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708129 0.720642 -0.658619 2 6 0 -0.707991 -0.720259 -0.658907 3 6 0 -1.840659 -1.411456 -0.084132 4 6 0 -2.898019 -0.719564 0.425617 5 6 0 -2.898185 0.719061 0.425866 6 6 0 -1.840978 1.411377 -0.083620 7 6 0 0.480475 1.387291 -0.973913 8 6 0 0.480770 -1.386538 -0.974487 9 1 0 -1.824251 -2.500726 -0.082443 10 1 0 -3.761071 -1.233571 0.847207 11 1 0 -3.761365 1.232720 0.847622 12 1 0 -1.824821 2.500650 -0.081551 13 1 0 1.102869 1.108000 -1.820474 14 1 0 1.102960 -1.106820 -1.821076 15 1 0 0.594814 2.436963 -0.726343 16 1 0 0.595289 -2.436310 -0.727399 17 16 0 1.743231 -0.000065 0.324637 18 8 0 3.076110 0.000085 -0.195705 19 8 0 1.381200 -0.000428 1.708645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440901 0.000000 3 C 2.481633 1.446049 0.000000 4 C 2.836437 2.443853 1.362560 0.000000 5 C 2.443861 2.836428 2.432604 1.438625 0.000000 6 C 1.446059 2.481630 2.822834 2.432605 1.362558 7 C 1.398789 2.439968 3.743308 4.220396 3.717695 8 C 2.439971 1.398810 2.486440 3.717709 4.220412 9 H 3.457589 2.179086 1.089395 2.140944 3.432018 10 H 3.925164 3.442843 2.141732 1.089404 2.175976 11 H 3.442852 3.925156 3.398374 2.175975 1.089404 12 H 2.179091 3.457586 3.912139 3.432018 2.140944 13 H 2.186245 2.823292 4.245810 4.938827 4.604970 14 H 2.823290 2.186231 3.431424 4.604935 4.938801 15 H 2.155923 3.416123 4.599380 4.846705 4.059534 16 H 3.416134 2.155936 2.719919 4.059540 4.846726 17 S 2.737769 2.737614 3.873421 4.697774 4.697886 18 O 3.879943 3.879803 5.116593 6.049310 6.049420 19 O 3.238700 3.238546 3.947838 4.524934 4.525077 6 7 8 9 10 6 C 0.000000 7 C 2.486432 0.000000 8 C 3.743326 2.773829 0.000000 9 H 3.912140 4.606860 2.711140 0.000000 10 H 3.398374 5.308117 4.619002 2.494234 0.000000 11 H 2.141731 4.618991 5.308135 4.307674 2.466291 12 H 1.089395 2.711137 4.606877 5.001377 4.307675 13 H 3.431463 1.087219 2.706552 4.961017 6.021411 14 H 4.245803 2.706615 1.087233 3.678910 5.549288 15 H 2.719927 1.084516 3.833241 5.535997 5.909535 16 H 4.599407 3.833259 1.084522 2.504854 4.785795 17 S 3.873680 2.281566 2.281193 4.375609 5.664977 18 O 5.116841 3.044219 3.043849 5.502766 7.025427 19 O 3.948143 3.151696 3.151393 4.442342 5.357767 11 12 13 14 15 11 H 0.000000 12 H 2.494235 0.000000 13 H 5.549329 3.678953 0.000000 14 H 6.021382 4.961017 2.214820 0.000000 15 H 4.785798 2.504885 1.794822 3.743668 0.000000 16 H 5.909560 5.536030 3.743606 1.794826 4.873273 17 S 5.665143 4.376021 2.497874 2.497787 2.891803 18 O 7.025595 5.503179 2.785863 2.785749 3.518065 19 O 5.357983 4.442833 3.709551 3.709509 3.533899 16 17 18 19 16 H 0.000000 17 S 2.891339 0.000000 18 O 3.517555 1.430847 0.000000 19 O 3.533481 1.430576 2.549367 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0510950 0.7063381 0.6588904 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5427902067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= 0.000010 0.000000 0.000016 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.610770166872E-03 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.92D-06 Max=1.35D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.23D-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 -0.003434887 -0.003030105 0.002535915 2 6 -0.003436108 0.003026734 0.002536794 3 6 0.001726092 0.000671476 -0.001965133 4 6 -0.000843716 0.001954647 -0.000062525 5 6 -0.000842619 -0.001954678 -0.000063110 6 6 0.001728059 -0.000671021 -0.001964313 7 6 0.013393039 -0.008529287 0.011341834 8 6 0.013389436 0.008521416 0.011345975 9 1 0.000077452 0.000073173 -0.000057644 10 1 0.000066480 -0.000036061 0.000007056 11 1 0.000066547 0.000036138 0.000007059 12 1 0.000077731 -0.000073191 -0.000057507 13 1 -0.001153779 0.000664485 -0.000858509 14 1 -0.001153362 -0.000664803 -0.000857940 15 1 0.000859893 -0.000736066 0.001165916 16 1 0.000858705 0.000734872 0.001165428 17 16 -0.019843965 0.000012641 -0.021294922 18 8 -0.002716019 -0.000000270 0.001879837 19 8 0.001181020 -0.000000100 -0.004804211 ------------------------------------------------------------------- Cartesian Forces: Max 0.021294922 RMS 0.005513671 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 = 0.000003322 at pt 70 Maximum DWI gradient std dev = 0.010991459 at pt 15 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73274 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711665 0.717533 -0.655928 2 6 0 -0.711528 -0.717153 -0.656215 3 6 0 -1.838915 -1.410759 -0.086188 4 6 0 -2.898887 -0.717523 0.425538 5 6 0 -2.899052 0.717021 0.425787 6 6 0 -1.839232 1.410681 -0.085674 7 6 0 0.494234 1.378485 -0.962052 8 6 0 0.494526 -1.377740 -0.962621 9 1 0 -1.823350 -2.499852 -0.083092 10 1 0 -3.760233 -1.234067 0.847363 11 1 0 -3.760526 1.233218 0.847777 12 1 0 -1.823917 2.499775 -0.082198 13 1 0 1.090058 1.115724 -1.833201 14 1 0 1.090152 -1.114547 -1.833794 15 1 0 0.605152 2.428210 -0.712228 16 1 0 0.605613 -2.427571 -0.713290 17 16 0 1.735578 -0.000061 0.316415 18 8 0 3.073975 0.000085 -0.194294 19 8 0 1.382073 -0.000428 1.704920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434687 0.000000 3 C 2.474859 1.441188 0.000000 4 C 2.830706 2.440231 1.366008 0.000000 5 C 2.440239 2.830697 2.431759 1.434544 0.000000 6 C 1.441197 2.474856 2.821440 2.431760 1.366007 7 C 1.408816 2.437026 3.740402 4.222786 3.725322 8 C 2.437032 1.408838 2.492825 3.725335 4.222803 9 H 3.451891 2.177759 1.089208 2.142937 3.429921 10 H 3.919489 3.438393 2.143408 1.089344 2.173960 11 H 3.438403 3.919481 3.399337 2.173959 1.089345 12 H 2.177764 3.451889 3.910565 3.429922 2.142937 13 H 2.188774 2.826738 4.244297 4.937041 4.601629 14 H 2.826735 2.188759 3.423640 4.601591 4.937013 15 H 2.159535 3.410292 4.593808 4.844423 4.062350 16 H 3.410307 2.159548 2.720824 4.062353 4.844443 17 S 2.729357 2.729205 3.863827 4.690940 4.691051 18 O 3.880581 3.880443 5.112598 6.047663 6.047772 19 O 3.236172 3.236019 3.946120 4.525224 4.525366 6 7 8 9 10 6 C 0.000000 7 C 2.492818 0.000000 8 C 3.740421 2.756224 0.000000 9 H 3.910565 4.602745 2.721261 0.000000 10 H 3.399337 5.310358 4.625977 2.493887 0.000000 11 H 2.143407 4.625967 5.310377 4.307548 2.467285 12 H 1.089208 2.721261 4.602765 4.999627 4.307550 13 H 3.423681 1.087635 2.707384 4.962179 6.019324 14 H 4.244289 2.707445 1.087650 3.670494 5.543386 15 H 2.720836 1.084729 3.815781 5.529849 5.907722 16 H 4.593838 3.815803 1.084736 2.510426 4.787557 17 S 3.864083 2.252953 2.252586 4.367440 5.657616 18 O 5.112845 3.023987 3.023621 5.499623 7.022434 19 O 3.946424 3.130878 3.130576 4.440590 5.357292 11 12 13 14 15 11 H 0.000000 12 H 2.493888 0.000000 13 H 5.543430 3.670539 0.000000 14 H 6.019294 4.962178 2.230271 0.000000 15 H 4.787564 2.510465 1.792856 3.747567 0.000000 16 H 5.907747 5.529886 3.747510 1.792858 4.855781 17 S 5.657780 4.367846 2.506495 2.506402 2.869228 18 O 7.022602 5.500033 2.804745 2.804624 3.501305 19 O 5.357508 4.441079 3.721473 3.721421 3.513473 16 17 18 19 16 H 0.000000 17 S 2.868784 0.000000 18 O 3.500812 1.432526 0.000000 19 O 3.513069 1.432799 2.543531 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0662158 0.7079424 0.6602255 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8045161269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000016 0.000000 0.000012 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.246343141839E-02 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.59D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.96D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.56D-08 Max=8.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=1.51D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.42D-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 -0.004655763 -0.003725520 0.003769681 2 6 -0.004656885 0.003721225 0.003771218 3 6 0.002406137 0.000908760 -0.002887143 4 6 -0.001251081 0.002830933 -0.000103710 5 6 -0.001249671 -0.002831042 -0.000104563 6 6 0.002408470 -0.000907970 -0.002886311 7 6 0.018854605 -0.012197601 0.016052485 8 6 0.018850396 0.012187589 0.016058830 9 1 0.000104146 0.000098881 -0.000068781 10 1 0.000100953 -0.000058263 0.000024843 11 1 0.000101035 0.000058350 0.000024862 12 1 0.000104478 -0.000098896 -0.000068621 13 1 -0.001601271 0.000976701 -0.001203545 14 1 -0.001600694 -0.000976938 -0.001202679 15 1 0.001175877 -0.001012695 0.001579303 16 1 0.001174389 0.001011165 0.001578649 17 16 -0.027730761 0.000014722 -0.029882339 18 8 -0.004038118 -0.000000066 0.002484449 19 8 0.001503757 0.000000664 -0.006936626 ------------------------------------------------------------------- Cartesian Forces: Max 0.029882339 RMS 0.007753821 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 = 0.000002982 at pt 13 Maximum DWI gradient std dev = 0.007490101 at pt 12 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.97701 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715046 0.714897 -0.653074 2 6 0 -0.714909 -0.714520 -0.653360 3 6 0 -1.837160 -1.410115 -0.088339 4 6 0 -2.899817 -0.715426 0.425447 5 6 0 -2.899981 0.714923 0.425695 6 6 0 -1.837475 1.410037 -0.087825 7 6 0 0.508030 1.369539 -0.950154 8 6 0 0.508319 -1.368802 -0.950720 9 1 0 -1.822510 -2.499039 -0.083642 10 1 0 -3.759334 -1.234608 0.847624 11 1 0 -3.759626 1.233759 0.848039 12 1 0 -1.823074 2.498962 -0.082747 13 1 0 1.077018 1.124036 -1.844748 14 1 0 1.077117 -1.122860 -1.845334 15 1 0 0.615344 2.419523 -0.698545 16 1 0 0.615793 -2.418898 -0.699613 17 16 0 1.727965 -0.000057 0.308190 18 8 0 3.071691 0.000085 -0.192974 19 8 0 1.382850 -0.000427 1.701035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429417 0.000000 3 C 2.468551 1.436157 0.000000 4 C 2.825289 2.436729 1.369602 0.000000 5 C 2.436737 2.825280 2.430969 1.430349 0.000000 6 C 1.436167 2.468548 2.820152 2.430970 1.369601 7 C 1.418706 2.434537 3.737528 4.225255 3.733099 8 C 2.434546 1.418730 2.499335 3.733112 4.225274 9 H 3.446754 2.176204 1.089032 2.145003 3.427816 10 H 3.914123 3.433943 2.145130 1.089290 2.171907 11 H 3.433952 3.914114 3.400405 2.171906 1.089290 12 H 2.176210 3.446752 3.909107 3.427817 2.145003 13 H 2.190656 2.830318 4.242561 4.934838 4.597696 14 H 2.830314 2.190639 3.415048 4.597657 4.934808 15 H 2.162812 3.404974 4.588383 4.842275 4.065353 16 H 3.404992 2.162825 2.721814 4.065352 4.842295 17 S 2.720935 2.720785 3.854298 4.684215 4.684324 18 O 3.880982 3.880845 5.108466 6.045933 6.046041 19 O 3.233370 3.233218 3.944305 4.525438 4.525579 6 7 8 9 10 6 C 0.000000 7 C 2.499329 0.000000 8 C 3.737550 2.738341 0.000000 9 H 3.909107 4.598713 2.731670 0.000000 10 H 3.400405 5.312625 4.633023 2.493457 0.000000 11 H 2.145130 4.633015 5.312646 4.307462 2.468367 12 H 1.089032 2.731673 4.598735 4.998001 4.307463 13 H 3.415090 1.088263 2.708680 4.963409 6.016840 14 H 4.242552 2.708738 1.088280 3.661320 5.536765 15 H 2.721831 1.085030 3.798217 5.523902 5.906024 16 H 4.588415 3.798242 1.085038 2.516180 4.789386 17 S 3.854550 2.224290 2.223927 4.359394 5.650270 18 O 5.108711 3.003512 3.003149 5.496433 7.019274 19 O 3.944607 3.109811 3.109510 4.438746 5.356638 11 12 13 14 15 11 H 0.000000 12 H 2.493459 0.000000 13 H 5.536810 3.661366 0.000000 14 H 6.016809 4.963407 2.246896 0.000000 15 H 4.789397 2.516228 1.790310 3.751911 0.000000 16 H 5.906049 5.523943 3.751859 1.790310 4.838422 17 S 5.650433 4.359794 2.514450 2.514350 2.847070 18 O 7.019441 5.496841 2.823180 2.823052 3.484670 19 O 5.356854 4.439232 3.732362 3.732299 3.493309 16 17 18 19 16 H 0.000000 17 S 2.846645 0.000000 18 O 3.484192 1.434143 0.000000 19 O 3.492919 1.434963 2.537608 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0814927 0.7095606 0.6615478 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0704500325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000024 0.000000 0.000032 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.651235218828E-02 A.U. after 15 cycles NFock= 14 Conv=0.63D-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=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=5.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=1.10D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.33D-07 Max=5.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.82D-08 Max=8.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.41D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005339527 -0.003812728 0.004951081 2 6 -0.005340343 0.003807679 0.004953016 3 6 0.002921629 0.001034583 -0.003704040 4 6 -0.001614984 0.003529827 -0.000189781 5 6 -0.001613311 -0.003530002 -0.000190836 6 6 0.002924270 -0.001033530 -0.003703283 7 6 0.023429686 -0.015512389 0.020252839 8 6 0.023424103 0.015499750 0.020260543 9 1 0.000118863 0.000112734 -0.000074417 10 1 0.000132553 -0.000081073 0.000043318 11 1 0.000132643 0.000081172 0.000043366 12 1 0.000119242 -0.000112762 -0.000074233 13 1 -0.001951495 0.001255500 -0.001365332 14 1 -0.001950649 -0.001255636 -0.001364237 15 1 0.001471300 -0.001260517 0.001947728 16 1 0.001469528 0.001258654 0.001946951 17 16 -0.034571489 0.000017011 -0.037527554 18 8 -0.005415014 0.000000226 0.002908104 19 8 0.001652997 0.000001501 -0.009113231 ------------------------------------------------------------------- Cartesian Forces: Max 0.037527554 RMS 0.009704327 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 = 0.000005113 at pt 27 Maximum DWI gradient std dev = 0.005919619 at pt 24 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.22129 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718065 0.712820 -0.650083 2 6 0 -0.717929 -0.712446 -0.650368 3 6 0 -1.835464 -1.409544 -0.090534 4 6 0 -2.900774 -0.713362 0.425310 5 6 0 -2.900937 0.712859 0.425558 6 6 0 -1.835778 1.409467 -0.090020 7 6 0 0.521722 1.360405 -0.938128 8 6 0 0.522007 -1.359675 -0.938689 9 1 0 -1.821754 -2.498313 -0.084131 10 1 0 -3.758397 -1.235197 0.847949 11 1 0 -3.758689 1.234349 0.848365 12 1 0 -1.822315 2.498236 -0.083235 13 1 0 1.064200 1.132632 -1.854652 14 1 0 1.064305 -1.131457 -1.855229 15 1 0 0.625692 2.410755 -0.684883 16 1 0 0.626128 -2.410142 -0.685956 17 16 0 1.720347 -0.000053 0.299889 18 8 0 3.069221 0.000085 -0.191739 19 8 0 1.383524 -0.000427 1.696903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425265 0.000000 3 C 2.462947 1.431169 0.000000 4 C 2.820405 2.433495 1.373190 0.000000 5 C 2.433503 2.820397 2.430264 1.426222 0.000000 6 C 1.431179 2.462944 2.819012 2.430264 1.373188 7 C 1.428078 2.432334 3.734616 4.227641 3.740795 8 C 2.432345 1.428102 2.505898 3.740808 4.227660 9 H 3.442354 2.174483 1.088874 2.147059 3.425791 10 H 3.909283 3.429675 2.146816 1.089244 2.169926 11 H 3.429684 3.909275 3.401543 2.169924 1.089245 12 H 2.174488 3.442352 3.907809 3.425792 2.147060 13 H 2.191734 2.833831 4.240617 4.932235 4.593243 14 H 2.833827 2.191716 3.405899 4.593203 4.932204 15 H 2.165612 3.400131 4.583146 4.840309 4.068543 16 H 3.400152 2.165624 2.723079 4.068539 4.840330 17 S 2.712285 2.712136 3.844853 4.677531 4.677639 18 O 3.880928 3.880792 5.104237 6.044055 6.044162 19 O 3.230130 3.229978 3.942389 4.525531 4.525671 6 7 8 9 10 6 C 0.000000 7 C 2.505893 0.000000 8 C 3.734640 2.720079 0.000000 9 H 3.907809 4.594659 2.742258 0.000000 10 H 3.401544 5.314757 4.639982 2.492955 0.000000 11 H 2.146816 4.639974 5.314779 4.307439 2.469546 12 H 1.088873 2.742264 4.594684 4.996549 4.307440 13 H 3.405942 1.089118 2.710084 4.964599 6.013994 14 H 4.240606 2.710137 1.089136 3.651633 5.529593 15 H 2.723100 1.085439 3.780384 5.518137 5.904471 16 H 4.583180 3.780412 1.085448 2.522319 4.791390 17 S 3.845101 2.195503 2.195146 4.351465 5.642924 18 O 5.104481 2.982838 2.982479 5.493196 7.015928 19 O 3.942689 3.088358 3.088059 4.436814 5.355813 11 12 13 14 15 11 H 0.000000 12 H 2.492956 0.000000 13 H 5.529639 3.651679 0.000000 14 H 6.013961 4.964595 2.264089 0.000000 15 H 4.791406 2.522374 1.787246 3.756242 0.000000 16 H 5.904496 5.518181 3.756196 1.787243 4.820897 17 S 5.643085 4.351860 2.521022 2.520912 2.824896 18 O 7.016094 5.493601 2.840431 2.840295 3.467759 19 O 5.356028 4.437297 3.741568 3.741493 3.472896 16 17 18 19 16 H 0.000000 17 S 2.824489 0.000000 18 O 3.467297 1.435674 0.000000 19 O 3.472520 1.437045 2.531510 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0970446 0.7112230 0.6628688 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3455008655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000017 0.000000 0.000070 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113500491830E-01 A.U. after 15 cycles NFock= 14 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=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.53D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.32D-04 Max=5.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=9.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=8.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.50D-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 -0.005339004 -0.003367087 0.005964297 2 6 -0.005339489 0.003361496 0.005966323 3 6 0.003190852 0.001030698 -0.004307180 4 6 -0.001876937 0.003932392 -0.000335515 5 6 -0.001875070 -0.003932594 -0.000336676 6 6 0.003193727 -0.001029495 -0.004306542 7 6 0.026662269 -0.018201744 0.023645621 8 6 0.026654813 0.018186209 0.023653785 9 1 0.000119718 0.000113014 -0.000077812 10 1 0.000156523 -0.000101638 0.000057314 11 1 0.000156623 0.000101751 0.000057396 12 1 0.000120136 -0.000113062 -0.000077607 13 1 -0.002147493 0.001457026 -0.001320076 14 1 -0.002146372 -0.001457090 -0.001318865 15 1 0.001733994 -0.001466434 0.002263343 16 1 0.001731980 0.001464259 0.002262483 17 16 -0.039875039 0.000019293 -0.043714278 18 8 -0.006737515 0.000000616 0.003126550 19 8 0.001616284 0.000002390 -0.011202561 ------------------------------------------------------------------- Cartesian Forces: Max 0.043714278 RMS 0.011217546 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 = 0.000005481 at pt 28 Maximum DWI gradient std dev = 0.004699559 at pt 24 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.46556 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720607 0.711285 -0.646963 2 6 0 -0.720471 -0.710914 -0.647247 3 6 0 -1.833874 -1.409064 -0.092736 4 6 0 -2.901730 -0.711395 0.425103 5 6 0 -2.901892 0.710892 0.425351 6 6 0 -1.834187 1.408987 -0.092221 7 6 0 0.535213 1.351086 -0.925929 8 6 0 0.535494 -1.350364 -0.926486 9 1 0 -1.821102 -2.497693 -0.084590 10 1 0 -3.757446 -1.235830 0.848301 11 1 0 -3.757737 1.234983 0.848717 12 1 0 -1.821661 2.497616 -0.083693 13 1 0 1.051978 1.141287 -1.862634 14 1 0 1.052090 -1.140112 -1.863204 15 1 0 0.636358 2.401836 -0.670986 16 1 0 0.636782 -2.401237 -0.672064 17 16 0 1.712708 -0.000049 0.291472 18 8 0 3.066548 0.000085 -0.190590 19 8 0 1.384082 -0.000426 1.692469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422200 0.000000 3 C 2.458132 1.426381 0.000000 4 C 2.816140 2.430602 1.376669 0.000000 5 C 2.430610 2.816131 2.429668 1.422286 0.000000 6 C 1.426389 2.458129 2.818052 2.429669 1.376668 7 C 1.436750 2.430278 3.731650 4.229857 3.748266 8 C 2.430292 1.436774 2.512467 3.748278 4.229877 9 H 3.438735 2.172683 1.088734 2.149048 3.423910 10 H 3.905056 3.425699 2.148415 1.089210 2.168083 11 H 3.425708 3.905049 3.402729 2.168082 1.089211 12 H 2.172687 3.438732 3.906710 3.423912 2.149048 13 H 2.191989 2.837145 4.238511 4.929298 4.588377 14 H 2.837140 2.191970 3.396422 4.588337 4.929267 15 H 2.167924 3.395698 4.578142 4.838562 4.071911 16 H 3.395722 2.167935 2.724733 4.071905 4.838582 17 S 2.703271 2.703124 3.835516 4.670857 4.670963 18 O 3.880286 3.880151 5.099943 6.041989 6.042095 19 O 3.226328 3.226176 3.940363 4.525470 4.525609 6 7 8 9 10 6 C 0.000000 7 C 2.512464 0.000000 8 C 3.731676 2.701450 0.000000 9 H 3.906710 4.590552 2.752944 0.000000 10 H 3.402730 5.316667 4.646754 2.492391 0.000000 11 H 2.148415 4.646748 5.316690 4.307492 2.470813 12 H 1.088734 2.752952 4.590581 4.995309 4.307493 13 H 3.396465 1.090174 2.711357 4.965703 6.010858 14 H 4.238499 2.711404 1.090191 3.641665 5.522052 15 H 2.724758 1.085957 3.762241 5.512563 5.903081 16 H 4.578178 3.762272 1.085967 2.528957 4.793633 17 S 3.835761 2.166593 2.166242 4.343669 5.635583 18 O 5.100184 2.962023 2.961670 5.489923 7.012394 19 O 3.940662 3.066459 3.066164 4.434804 5.354825 11 12 13 14 15 11 H 0.000000 12 H 2.492393 0.000000 13 H 5.522098 3.641711 0.000000 14 H 6.010825 4.965699 2.281399 0.000000 15 H 4.793653 2.529020 1.783746 3.760267 0.000000 16 H 5.903106 5.512611 3.760229 1.783741 4.803073 17 S 5.635742 4.344058 2.525744 2.525626 2.802482 18 O 7.012560 5.490325 2.855970 2.855824 3.450364 19 O 5.355040 4.435284 3.748675 3.748588 3.451937 16 17 18 19 16 H 0.000000 17 S 2.802092 0.000000 18 O 3.449917 1.437103 0.000000 19 O 3.451575 1.439024 2.525194 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1129400 0.7129472 0.6641943 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6324732183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= 0.000000 0.000000 0.000118 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167579377510E-01 A.U. after 17 cycles NFock= 16 Conv=0.70D-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=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.12D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=6.00D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004762276 -0.002628920 0.006787666 2 6 -0.004762539 0.002622928 0.006789569 3 6 0.003231518 0.000913889 -0.004676558 4 6 -0.002024044 0.004040591 -0.000538051 5 6 -0.002022102 -0.004040726 -0.000539209 6 6 0.003234571 -0.000912708 -0.004676023 7 6 0.028555298 -0.020162312 0.026176288 8 6 0.028545695 0.020143791 0.026184099 9 1 0.000108781 0.000101930 -0.000081936 10 1 0.000171336 -0.000117947 0.000063875 11 1 0.000171472 0.000118059 0.000063974 12 1 0.000109231 -0.000101971 -0.000081713 13 1 -0.002184820 0.001573371 -0.001110507 14 1 -0.002183499 -0.001573447 -0.001109280 15 1 0.001954097 -0.001623611 0.002524885 16 1 0.001951883 0.001621171 0.002523937 17 16 -0.043577737 0.000021605 -0.048336013 18 8 -0.007928444 0.000001047 0.003148811 19 8 0.001411579 0.000003260 -0.013113813 ------------------------------------------------------------------- Cartesian Forces: Max 0.048336013 RMS 0.012281269 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 = 0.000004987 at pt 29 Maximum DWI gradient std dev = 0.003792234 at pt 47 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70983 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722619 0.710226 -0.643707 2 6 0 -0.722484 -0.709858 -0.643990 3 6 0 -1.832409 -1.408687 -0.094916 4 6 0 -2.902668 -0.709561 0.424806 5 6 0 -2.902829 0.709058 0.425053 6 6 0 -1.832720 1.408611 -0.094402 7 6 0 0.548441 1.341624 -0.913540 8 6 0 0.548717 -1.340912 -0.914093 9 1 0 -1.820570 -2.497193 -0.085050 10 1 0 -3.756499 -1.236498 0.848644 11 1 0 -3.756789 1.235651 0.849060 12 1 0 -1.821127 2.497116 -0.084152 13 1 0 1.040641 1.149852 -1.868573 14 1 0 1.040760 -1.148677 -1.869136 15 1 0 0.647411 2.392756 -0.656697 16 1 0 0.647823 -2.392171 -0.657781 17 16 0 1.705048 -0.000045 0.282926 18 8 0 3.063665 0.000086 -0.189536 19 8 0 1.384510 -0.000424 1.687701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420084 0.000000 3 C 2.454098 1.421892 0.000000 4 C 2.812495 2.428071 1.379979 0.000000 5 C 2.428078 2.812487 2.429200 1.418620 0.000000 6 C 1.421901 2.454095 2.817298 2.429201 1.379978 7 C 1.444668 2.428268 3.728646 4.231865 3.755427 8 C 2.428286 1.444692 2.519009 3.755438 4.231886 9 H 3.435860 2.170893 1.088615 2.150934 3.422212 10 H 3.901445 3.422068 2.149901 1.089187 2.166418 11 H 3.422077 3.901437 3.403947 2.166417 1.089187 12 H 2.170897 3.435857 3.905834 3.422214 2.150935 13 H 2.191496 2.840200 4.236319 4.926124 4.583228 14 H 2.840194 2.191477 3.386822 4.583188 4.926091 15 H 2.169806 3.391606 4.573410 4.837054 4.075442 16 H 3.391634 2.169817 2.726831 4.075433 4.837074 17 S 2.693826 2.693681 3.826308 4.664181 4.664285 18 O 3.878985 3.878850 5.095600 6.039715 6.039820 19 O 3.221875 3.221723 3.938210 4.525227 4.525365 6 7 8 9 10 6 C 0.000000 7 C 2.519008 0.000000 8 C 3.728674 2.682536 0.000000 9 H 3.905834 4.586407 2.763661 0.000000 10 H 3.403947 5.318318 4.653281 2.491778 0.000000 11 H 2.149902 4.653277 5.318342 4.307624 2.472148 12 H 1.088615 2.763674 4.586438 4.994309 4.307626 13 H 3.386864 1.091387 2.712365 4.966732 6.007536 14 H 4.236306 2.712405 1.091406 3.631621 5.514320 15 H 2.726861 1.086574 3.743831 5.507206 5.901861 16 H 4.573449 3.743864 1.086584 2.536142 4.796139 17 S 3.826551 2.137603 2.137259 4.336028 5.628263 18 O 5.095840 2.941133 2.940786 5.486627 7.008680 19 O 3.938507 3.044103 3.043812 4.432724 5.353678 11 12 13 14 15 11 H 0.000000 12 H 2.491780 0.000000 13 H 5.514366 3.631665 0.000000 14 H 6.007502 4.966726 2.298529 0.000000 15 H 4.796163 2.536213 1.779911 3.763838 0.000000 16 H 5.901887 5.507258 3.763808 1.779904 4.784928 17 S 5.628420 4.336411 2.528368 2.528240 2.779746 18 O 7.008845 5.487026 2.869451 2.869295 3.432404 19 O 5.353892 4.433201 3.753460 3.753363 3.430281 16 17 18 19 16 H 0.000000 17 S 2.779374 0.000000 18 O 3.431974 1.438424 0.000000 19 O 3.429934 1.440881 2.518647 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1292106 0.7147426 0.6655261 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9327033893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= 0.000024 0.000000 0.000170 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225333520658E-01 A.U. after 17 cycles NFock= 16 Conv=0.52D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.70D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003809665 -0.001823759 0.007446461 2 6 -0.003809905 0.001817494 0.007448082 3 6 0.003106345 0.000716673 -0.004840181 4 6 -0.002067924 0.003915334 -0.000786382 5 6 -0.002065916 -0.003915369 -0.000787483 6 6 0.003109544 -0.000715582 -0.004839750 7 6 0.029312376 -0.021382481 0.027902063 8 6 0.029300563 0.021361017 0.027908800 9 1 0.000089802 0.000083020 -0.000088820 10 1 0.000177155 -0.000128981 0.000061885 11 1 0.000177306 0.000129108 0.000062007 12 1 0.000090278 -0.000083081 -0.000088588 13 1 -0.002088504 0.001617166 -0.000799290 14 1 -0.002087063 -0.001617291 -0.000798189 15 1 0.002124382 -0.001729731 0.002733736 16 1 0.002122025 0.001727050 0.002732751 17 16 -0.045806946 0.000023751 -0.051471682 18 8 -0.008939093 0.000001544 0.002992469 19 8 0.001065240 0.000004118 -0.014787888 ------------------------------------------------------------------- Cartesian Forces: Max 0.051471682 RMS 0.012940134 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 = 0.000004355 at pt 67 Maximum DWI gradient std dev = 0.003171086 at pt 47 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.95410 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724090 0.709557 -0.640299 2 6 0 -0.723954 -0.709191 -0.640581 3 6 0 -1.831074 -1.408421 -0.097059 4 6 0 -2.903575 -0.707883 0.424401 5 6 0 -2.903736 0.707381 0.424647 6 6 0 -1.831384 1.408345 -0.096545 7 6 0 0.561363 1.332083 -0.900958 8 6 0 0.561633 -1.331380 -0.901509 9 1 0 -1.820165 -2.496819 -0.085542 10 1 0 -3.755573 -1.237187 0.848942 11 1 0 -3.755863 1.236340 0.849359 12 1 0 -1.820719 2.496742 -0.084643 13 1 0 1.030401 1.158246 -1.872461 14 1 0 1.030527 -1.157071 -1.873018 15 1 0 0.658859 2.383540 -0.641912 16 1 0 0.659258 -2.382969 -0.643002 17 16 0 1.697377 -0.000041 0.274252 18 8 0 3.060576 0.000086 -0.188596 19 8 0 1.384790 -0.000423 1.682578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418748 0.000000 3 C 2.450786 1.417763 0.000000 4 C 2.809427 2.425889 1.383088 0.000000 5 C 2.425896 2.809419 2.428867 1.415264 0.000000 6 C 1.417771 2.450783 2.816766 2.428868 1.383087 7 C 1.451850 2.426239 3.725637 4.233655 3.762232 8 C 2.426260 1.451874 2.525495 3.762241 4.233677 9 H 3.433655 2.169185 1.088514 2.152698 3.420718 10 H 3.898402 3.418797 2.151264 1.089173 2.164947 11 H 3.418805 3.898395 3.405184 2.164946 1.089174 12 H 2.169189 3.433652 3.905196 3.420720 2.152699 13 H 2.190384 2.842993 4.234131 4.922822 4.577927 14 H 2.842987 2.190365 3.377272 4.577888 4.922790 15 H 2.171352 3.387796 4.568982 4.835789 4.079110 16 H 3.387827 2.171362 2.729387 4.079098 4.835810 17 S 2.683921 2.683777 3.817247 4.657504 4.657607 18 O 3.876993 3.876858 5.091219 6.037225 6.037329 19 O 3.216706 3.216554 3.935905 4.524774 4.524912 6 7 8 9 10 6 C 0.000000 7 C 2.525496 0.000000 8 C 3.725667 2.663464 0.000000 9 H 3.905196 4.582256 2.774349 0.000000 10 H 3.405185 5.319702 4.659530 2.491132 0.000000 11 H 2.151264 4.659529 5.319728 4.307836 2.473527 12 H 1.088514 2.774367 4.582291 4.993561 4.307837 13 H 3.377313 1.092719 2.713066 4.967727 6.004139 14 H 4.234117 2.713099 1.092737 3.621663 5.506563 15 H 2.729421 1.087277 3.725249 5.502092 5.900807 16 H 4.569023 3.725284 1.087288 2.543868 4.798901 17 S 3.817485 2.108602 2.108267 4.328563 5.620984 18 O 5.091457 2.920229 2.919891 5.483319 7.004799 19 O 3.936201 3.021301 3.021016 4.430573 5.352370 11 12 13 14 15 11 H 0.000000 12 H 2.491135 0.000000 13 H 5.506607 3.621706 0.000000 14 H 6.004105 4.967719 2.315317 0.000000 15 H 4.798930 2.543948 1.775849 3.766920 0.000000 16 H 5.900833 5.502148 3.766898 1.775840 4.766509 17 S 5.621140 4.328941 2.528806 2.528670 2.756689 18 O 7.004963 5.483715 2.880684 2.880519 3.413882 19 O 5.352583 4.431048 3.755849 3.755742 3.407860 16 17 18 19 16 H 0.000000 17 S 2.756336 0.000000 18 O 3.413468 1.439631 0.000000 19 O 3.407527 1.442599 2.511881 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1458639 0.7166139 0.6668640 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2466028682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= 0.000052 0.000000 0.000224 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.285034314270E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-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=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.53D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.63D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.44D-09 Max=8.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002668138 -0.001094400 0.007975174 2 6 -0.002668560 0.001087908 0.007976407 3 6 0.002881427 0.000473491 -0.004839641 4 6 -0.002027542 0.003628907 -0.001068114 5 6 -0.002025489 -0.003628798 -0.001069125 6 6 0.002884769 -0.000472558 -0.004839299 7 6 0.029164797 -0.021890388 0.028907276 8 6 0.029150846 0.021866147 0.028912342 9 1 0.000066598 0.000059750 -0.000099612 10 1 0.000175113 -0.000134402 0.000051141 11 1 0.000175280 0.000134546 0.000051277 12 1 0.000067097 -0.000059827 -0.000099375 13 1 -0.001893669 0.001608181 -0.000443063 14 1 -0.001892220 -0.001608407 -0.000442195 15 1 0.002240467 -0.001785123 0.002892430 16 1 0.002238018 0.001782240 0.002891429 17 16 -0.046731756 0.000025701 -0.053246958 18 8 -0.009740036 0.000002091 0.002674732 19 8 0.000602997 0.000004942 -0.016184825 ------------------------------------------------------------------- Cartesian Forces: Max 0.053246958 RMS 0.013247471 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 = 0.000003762 at pt 67 Maximum DWI gradient std dev = 0.002670658 at pt 47 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.19837 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725026 0.709190 -0.636712 2 6 0 -0.724891 -0.708828 -0.636994 3 6 0 -1.829863 -1.408268 -0.099155 4 6 0 -2.904442 -0.706370 0.423870 5 6 0 -2.904601 0.705867 0.424116 6 6 0 -1.830171 1.408192 -0.098640 7 6 0 0.573953 1.322540 -0.888185 8 6 0 0.574217 -1.321848 -0.888734 9 1 0 -1.819886 -2.496573 -0.086098 10 1 0 -3.754683 -1.237884 0.849160 11 1 0 -3.754972 1.237039 0.849578 12 1 0 -1.820437 2.496495 -0.085197 13 1 0 1.021395 1.166450 -1.874369 14 1 0 1.021528 -1.165277 -1.874921 15 1 0 0.670673 2.374232 -0.626549 16 1 0 0.671059 -2.373677 -0.627644 17 16 0 1.689713 -0.000037 0.265460 18 8 0 3.057284 0.000087 -0.187791 19 8 0 1.384900 -0.000421 1.677087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418018 0.000000 3 C 2.448113 1.414018 0.000000 4 C 2.806866 2.424021 1.385978 0.000000 5 C 2.424028 2.806858 2.428671 1.412238 0.000000 6 C 1.414026 2.448110 2.816460 2.428672 1.385978 7 C 1.458349 2.424159 3.722661 4.235232 3.768655 8 C 2.424184 1.458372 2.531897 3.768662 4.235255 9 H 3.432028 2.167610 1.088430 2.154334 3.419437 10 H 3.895861 3.415874 2.152502 1.089169 2.163671 11 H 3.415882 3.895854 3.406433 2.163670 1.089170 12 H 2.167614 3.432025 3.904799 3.419439 2.154335 13 H 2.188806 2.845572 4.232048 4.919507 4.572594 14 H 2.845566 2.188788 3.367911 4.572557 4.919476 15 H 2.172658 3.384223 4.564880 4.834763 4.082882 16 H 3.384259 2.172668 2.732384 4.082866 4.834784 17 S 2.673553 2.673410 3.808342 4.650834 4.650935 18 O 3.874304 3.874170 5.086799 6.034516 6.034620 19 O 3.210763 3.210612 3.933416 4.524087 4.524223 6 7 8 9 10 6 C 0.000000 7 C 2.531902 0.000000 8 C 3.722694 2.644388 0.000000 9 H 3.904799 4.578147 2.784948 0.000000 10 H 3.406434 5.320829 4.665480 2.490471 0.000000 11 H 2.152503 4.665481 5.320856 4.308121 2.474923 12 H 1.088429 2.784971 4.578186 4.993068 4.308122 13 H 3.367949 1.094133 2.713498 4.968755 6.000780 14 H 4.232033 2.713522 1.094151 3.611908 5.498917 15 H 2.732424 1.088056 3.706623 5.497246 5.899905 16 H 4.564924 3.706660 1.088067 2.552094 4.801892 17 S 3.808577 2.079669 2.079346 4.321293 5.613771 18 O 5.087035 2.899373 2.899044 5.480004 7.000767 19 O 3.933710 2.998079 2.997801 4.428346 5.350896 11 12 13 14 15 11 H 0.000000 12 H 2.490473 0.000000 13 H 5.498959 3.611948 0.000000 14 H 6.000747 4.968748 2.331726 0.000000 15 H 4.801925 2.552183 1.771665 3.769570 0.000000 16 H 5.899932 5.497306 3.769556 1.771655 4.747909 17 S 5.613924 4.321665 2.527094 2.526952 2.733364 18 O 7.000929 5.480396 2.889600 2.889426 3.394847 19 O 5.351108 4.428817 3.755870 3.755754 3.384647 16 17 18 19 16 H 0.000000 17 S 2.733031 0.000000 18 O 3.394451 1.440725 0.000000 19 O 3.384331 1.444161 2.504923 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1628912 0.7185637 0.6682062 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5740200450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= 0.000082 0.000000 0.000276 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345227069097E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-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=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.45D-05 Max=9.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.56D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=2.04D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.38D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.66D-09 Max=7.93D-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 -0.001477277 -0.000505981 0.008401506 2 6 -0.001478069 0.000499250 0.008402278 3 6 0.002609313 0.000214054 -0.004713802 4 6 -0.001921444 0.003244259 -0.001372079 5 6 -0.001919367 -0.003243958 -0.001372986 6 6 0.002612824 -0.000213347 -0.004713527 7 6 0.028306599 -0.021728019 0.029269323 8 6 0.028290655 0.021701265 0.029272236 9 1 0.000042344 0.000034966 -0.000114747 10 1 0.000166544 -0.000134377 0.000031838 11 1 0.000166737 0.000134538 0.000031974 12 1 0.000042862 -0.000035049 -0.000114513 13 1 -0.001635464 0.001566317 -0.000084728 14 1 -0.001634116 -0.001566698 -0.000084162 15 1 0.002300437 -0.001791628 0.003003934 16 1 0.002297942 0.001788585 0.003002921 17 16 -0.046504878 0.000027451 -0.053781183 18 8 -0.010313751 0.000002667 0.002211160 19 8 0.000048110 0.000005705 -0.017275443 ------------------------------------------------------------------- Cartesian Forces: Max 0.053781183 RMS 0.013248560 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003281 at pt 67 Maximum DWI gradient std dev = 0.002284498 at pt 47 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.44264 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725449 0.709052 -0.632912 2 6 0 -0.725315 -0.708692 -0.633193 3 6 0 -1.828762 -1.408227 -0.101199 4 6 0 -2.905261 -0.705022 0.423195 5 6 0 -2.905419 0.704520 0.423440 6 6 0 -1.829068 1.408152 -0.100684 7 6 0 0.586193 1.313082 -0.875223 8 6 0 0.586450 -1.312403 -0.875772 9 1 0 -1.819728 -2.496453 -0.086753 10 1 0 -3.753841 -1.238577 0.849256 11 1 0 -3.754129 1.237733 0.849675 12 1 0 -1.820276 2.496374 -0.085851 13 1 0 1.013700 1.174505 -1.874409 14 1 0 1.013839 -1.173334 -1.874959 15 1 0 0.682804 2.364891 -0.610524 16 1 0 0.683177 -2.364352 -0.611624 17 16 0 1.682076 -0.000032 0.256562 18 8 0 3.053799 0.000088 -0.187153 19 8 0 1.384814 -0.000419 1.671217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417744 0.000000 3 C 2.445994 1.410660 0.000000 4 C 2.804736 2.422423 1.388645 0.000000 5 C 2.422430 2.804728 2.428608 1.409542 0.000000 6 C 1.410667 2.445990 2.816379 2.428609 1.388645 7 C 1.464231 2.422025 3.719764 4.236612 3.774683 8 C 2.422053 1.464253 2.538187 3.774688 4.236635 9 H 3.430888 2.166200 1.088359 2.155841 3.418369 10 H 3.893743 3.413269 2.153619 1.089173 2.162583 11 H 3.413278 3.893736 3.407683 2.162582 1.089174 12 H 2.166204 3.430885 3.904640 3.418370 2.155842 13 H 2.186916 2.848020 4.230173 4.916285 4.567329 14 H 2.848014 2.186900 3.358836 4.567293 4.916254 15 H 2.173818 3.380862 4.561118 4.833958 4.086718 16 H 3.380901 2.173827 2.735790 4.086699 4.833979 17 S 2.662732 2.662591 3.799603 4.644183 4.644282 18 O 3.870924 3.870791 5.082336 6.031592 6.031694 19 O 3.203993 3.203842 3.930706 4.523137 4.523272 6 7 8 9 10 6 C 0.000000 7 C 2.538196 0.000000 8 C 3.719800 2.625486 0.000000 9 H 3.904641 4.574134 2.795392 0.000000 10 H 3.407684 5.321719 4.671113 2.489811 0.000000 11 H 2.153620 4.671118 5.321746 4.308474 2.476310 12 H 1.088359 2.795421 4.574176 4.992827 4.308475 13 H 3.358872 1.095599 2.713767 4.969905 5.997563 14 H 4.230159 2.713783 1.095617 3.602419 5.491483 15 H 2.735835 1.088899 3.688107 5.492692 5.899133 16 H 4.561165 3.688145 1.088911 2.560756 4.805067 17 S 3.799834 2.050894 2.050584 4.314233 5.606646 18 O 5.082570 2.878624 2.878306 5.476683 6.996599 19 O 3.930998 2.974465 2.974196 4.426029 5.349246 11 12 13 14 15 11 H 0.000000 12 H 2.489814 0.000000 13 H 5.491522 3.602457 0.000000 14 H 5.997532 4.969897 2.347839 0.000000 15 H 4.805106 2.560855 1.767460 3.771925 0.000000 16 H 5.899160 5.492756 3.771920 1.767449 4.729244 17 S 5.606796 4.314598 2.523351 2.523204 2.709842 18 O 6.996760 5.477071 2.896220 2.896040 3.375375 19 O 5.349457 4.426496 3.753616 3.753494 3.360633 16 17 18 19 16 H 0.000000 17 S 2.709530 0.000000 18 O 3.374997 1.441703 0.000000 19 O 3.360333 1.445550 2.497809 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1802723 0.7205940 0.6695501 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9144626280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= 0.000113 0.000000 0.000327 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.404667177450E-01 A.U. after 15 cycles NFock= 14 Conv=0.93D-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=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 46 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.08D-08 Max=4.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-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 -0.000330791 -0.000072118 0.008742870 2 6 -0.000332106 0.000065112 0.008743121 3 6 0.002327008 -0.000038638 -0.004494053 4 6 -0.001766125 0.002810520 -0.001688530 5 6 -0.001764012 -0.002809995 -0.001689348 6 6 0.002330738 0.000039088 -0.004493826 7 6 0.026884150 -0.020940145 0.029049777 8 6 0.026866443 0.020911238 0.029050164 9 1 0.000019338 0.000010755 -0.000134110 10 1 0.000152648 -0.000129388 0.000004292 11 1 0.000152863 0.000129573 0.000004421 12 1 0.000019878 -0.000010847 -0.000133883 13 1 -0.001345054 0.001508895 0.000246264 14 1 -0.001343900 -0.001509467 0.000246475 15 1 0.002304196 -0.001751847 0.003071164 16 1 0.002301703 0.001748685 0.003070150 17 16 -0.045249206 0.000028912 -0.053174725 18 8 -0.010649615 0.000003272 0.001616245 19 8 -0.000578158 0.000006395 -0.018036467 ------------------------------------------------------------------- Cartesian Forces: Max 0.053174725 RMS 0.012978345 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= -0.0000955789 Current lowest Hessian eigenvalue = 0.0004005394 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002921 at pt 67 Maximum DWI gradient std dev = 0.001994508 at pt 47 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.68692 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725379 0.709078 -0.628853 2 6 0 -0.725245 -0.708722 -0.629134 3 6 0 -1.827754 -1.408296 -0.103190 4 6 0 -2.906026 -0.703835 0.422352 5 6 0 -2.906183 0.703332 0.422597 6 6 0 -1.828059 1.408221 -0.102675 7 6 0 0.598068 1.303813 -0.862072 8 6 0 0.598316 -1.303147 -0.862622 9 1 0 -1.819681 -2.496454 -0.087544 10 1 0 -3.753060 -1.239253 0.849185 11 1 0 -3.753346 1.238410 0.849604 12 1 0 -1.820226 2.496375 -0.086641 13 1 0 1.007337 1.182508 -1.872712 14 1 0 1.007482 -1.181340 -1.873262 15 1 0 0.695194 2.355584 -0.593738 16 1 0 0.695553 -2.355063 -0.594844 17 16 0 1.674490 -0.000027 0.247574 18 8 0 3.050129 0.000089 -0.186718 19 8 0 1.384502 -0.000417 1.664958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417801 0.000000 3 C 2.444346 1.407674 0.000000 4 C 2.802958 2.421043 1.391090 0.000000 5 C 2.421051 2.802950 2.428670 1.407167 0.000000 6 C 1.407681 2.444342 2.816518 2.428672 1.391090 7 C 1.469562 2.419858 3.716994 4.237814 3.780308 8 C 2.419890 1.469582 2.544329 3.780310 4.237837 9 H 3.430153 2.164970 1.088300 2.157226 3.417508 10 H 3.891971 3.410946 2.154622 1.089186 2.161670 11 H 3.410954 3.891964 3.408926 2.161668 1.089187 12 H 2.164974 3.430150 3.904713 3.417510 2.157227 13 H 2.184863 2.850452 4.228619 4.913249 4.562203 14 H 2.850446 2.184849 3.350108 4.562170 4.913220 15 H 2.174912 3.377702 4.557708 4.833349 4.090573 16 H 3.377746 2.174921 2.739556 4.090551 4.833370 17 S 2.651477 2.651339 3.791038 4.637566 4.637663 18 O 3.866861 3.866730 5.077821 6.028454 6.028555 19 O 3.196334 3.196184 3.927729 4.521891 4.522024 6 7 8 9 10 6 C 0.000000 7 C 2.544342 0.000000 8 C 3.717033 2.606960 0.000000 9 H 3.904714 4.570277 2.805608 0.000000 10 H 3.408928 5.322396 4.676413 2.489170 0.000000 11 H 2.154623 4.676421 5.322423 4.308888 2.477663 12 H 1.088300 2.805645 4.570324 4.992829 4.308890 13 H 3.350142 1.097091 2.714049 4.971279 5.994583 14 H 4.228605 2.714058 1.097109 3.593211 5.484325 15 H 2.739606 1.089798 3.669877 5.488452 5.898461 16 H 4.557758 3.669916 1.089810 2.569776 4.808368 17 S 3.791265 2.022375 2.022080 4.307399 5.599635 18 O 5.078052 2.858042 2.857737 5.473355 6.992313 19 O 3.928019 2.950488 2.950229 4.423602 5.347405 11 12 13 14 15 11 H 0.000000 12 H 2.489173 0.000000 13 H 5.484363 3.593245 0.000000 14 H 5.994553 4.971271 2.363848 0.000000 15 H 4.808411 2.569885 1.763325 3.774194 0.000000 16 H 5.898489 5.488521 3.774197 1.763314 4.710647 17 S 5.599783 4.307757 2.517756 2.517607 2.686212 18 O 6.992473 5.473739 2.900636 2.900451 3.355554 19 O 5.347614 4.424065 3.749223 3.749097 3.335805 16 17 18 19 16 H 0.000000 17 S 2.685922 0.000000 18 O 3.355196 1.442564 0.000000 19 O 3.335523 1.446745 2.490586 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1979768 0.7227070 0.6708921 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2672012639 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= 0.000143 0.000000 0.000375 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462263482303E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.20D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.65D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.61D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.78D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.00D-09 Max=7.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000712404 0.000221077 0.009007114 2 6 0.000710457 -0.000228409 0.009006794 3 6 0.002058277 -0.000268174 -0.004203942 4 6 -0.001576177 0.002364038 -0.002008822 5 6 -0.001574020 -0.002363258 -0.002009574 6 6 0.002062296 0.000268327 -0.004203738 7 6 0.025004383 -0.019571298 0.028295761 8 6 0.024985208 0.019540696 0.028293371 9 1 -0.000000972 -0.000011469 -0.000157129 10 1 0.000134367 -0.000120075 -0.000031171 11 1 0.000134608 0.000120290 -0.000031061 12 1 -0.000000408 0.000011373 -0.000156913 13 1 -0.001048479 0.001449862 0.000531165 14 1 -0.001047594 -0.001450651 0.000531002 15 1 0.002252797 -0.001668831 0.003096592 16 1 0.002250347 0.001665597 0.003095582 17 16 -0.043061230 0.000030010 -0.051511651 18 8 -0.010740760 0.000003897 0.000904195 19 8 -0.001255501 0.000006999 -0.018447576 ------------------------------------------------------------------- Cartesian Forces: Max 0.051511651 RMS 0.012463853 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 = 0.000002660 at pt 67 Maximum DWI gradient std dev = 0.001786431 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.93119 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724832 0.709221 -0.624477 2 6 0 -0.724699 -0.708869 -0.624759 3 6 0 -1.826819 -1.408472 -0.105130 4 6 0 -2.906733 -0.702799 0.421312 5 6 0 -2.906890 0.702297 0.421557 6 6 0 -1.827122 1.408397 -0.104614 7 6 0 0.609557 1.294851 -0.848730 8 6 0 0.609796 -1.294200 -0.849281 9 1 0 -1.819738 -2.496574 -0.088517 10 1 0 -3.752354 -1.239901 0.848884 11 1 0 -3.752639 1.239059 0.849304 12 1 0 -1.820280 2.496494 -0.087612 13 1 0 1.002287 1.190615 -1.869409 14 1 0 1.002435 -1.189453 -1.869961 15 1 0 0.707772 2.346389 -0.576061 16 1 0 0.708118 -2.345886 -0.577172 17 16 0 1.666987 -0.000022 0.238513 18 8 0 3.046282 0.000091 -0.186537 19 8 0 1.383923 -0.000414 1.658295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418090 0.000000 3 C 2.443096 1.405036 0.000000 4 C 2.801458 2.419829 1.393316 0.000000 5 C 2.419837 2.801450 2.428847 1.405097 0.000000 6 C 1.405043 2.443092 2.816869 2.428850 1.393317 7 C 1.474397 2.417704 3.714407 4.238857 3.785518 8 C 2.417740 1.474415 2.550276 3.785517 4.238881 9 H 3.429751 2.163921 1.088252 2.158497 3.416848 10 H 3.890470 3.408858 2.155515 1.089206 2.160914 11 H 3.408866 3.890462 3.410153 2.160913 1.089207 12 H 2.163926 3.429748 3.905010 3.416850 2.158498 13 H 2.182782 2.853012 4.227502 4.910485 4.557263 14 H 2.853007 2.182769 3.341747 4.557232 4.910458 15 H 2.176010 3.374751 4.554658 4.832903 4.094394 16 H 3.374799 2.176018 2.743624 4.094368 4.832925 17 S 2.639806 2.639671 3.782657 4.631007 4.631102 18 O 3.862119 3.861990 5.073242 6.025108 6.025208 19 O 3.187707 3.187559 3.924430 4.520310 4.520442 6 7 8 9 10 6 C 0.000000 7 C 2.550294 0.000000 8 C 3.714448 2.589051 0.000000 9 H 3.905011 4.566651 2.815511 0.000000 10 H 3.410155 5.322887 4.681352 2.488564 0.000000 11 H 2.155516 4.681365 5.322915 4.309357 2.478959 12 H 1.088251 2.815556 4.566702 4.993068 4.309359 13 H 3.341778 1.098584 2.714594 4.973004 5.991923 14 H 4.227489 2.714596 1.098601 3.584239 5.477470 15 H 2.743679 1.090747 3.652142 5.484551 5.897853 16 H 4.554711 3.652181 1.090759 2.579059 4.811720 17 S 3.782879 1.994229 1.993953 4.300810 5.592772 18 O 5.073470 2.837699 2.837408 5.470018 6.987927 19 O 3.924717 2.926180 2.925934 4.421041 5.345354 11 12 13 14 15 11 H 0.000000 12 H 2.488567 0.000000 13 H 5.477505 3.584272 0.000000 14 H 5.991894 4.972997 2.380069 0.000000 15 H 4.811768 2.579179 1.759347 3.776663 0.000000 16 H 5.897882 5.484625 3.776673 1.759336 4.692276 17 S 5.592917 4.301160 2.510534 2.510386 2.662568 18 O 6.988085 5.470397 2.902986 2.902799 3.335487 19 O 5.345561 4.421499 3.742846 3.742717 3.310137 16 17 18 19 16 H 0.000000 17 S 2.662302 0.000000 18 O 3.335149 1.443303 0.000000 19 O 3.309873 1.447724 2.483313 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2159624 0.7249064 0.6722271 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6312710055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= 0.000170 0.000000 0.000420 Rot= 1.000000 0.000000 0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517041273691E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-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=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.80D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.49D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=7.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001616827 0.000399151 0.009194172 2 6 0.001614201 -0.000406857 0.009193216 3 6 0.001817009 -0.000463759 -0.003860420 4 6 -0.001365105 0.001930899 -0.002324920 5 6 -0.001362842 -0.001929857 -0.002325644 6 6 0.001821394 0.000463623 -0.003860231 7 6 0.022747187 -0.017667642 0.027044978 8 6 0.022726958 0.017635930 0.027039708 9 1 -0.000017843 -0.000030617 -0.000182844 10 1 0.000112234 -0.000107229 -0.000074153 11 1 0.000112491 0.000107487 -0.000074068 12 1 -0.000017250 0.000030504 -0.000182641 13 1 -0.000766770 0.001399718 0.000759121 14 1 -0.000766200 -0.001400725 0.000758578 15 1 0.002147912 -0.001545979 0.003081913 16 1 0.002145547 0.001542722 0.003080926 17 16 -0.040020294 0.000030575 -0.048867882 18 8 -0.010582135 0.000004546 0.000089726 19 8 -0.001963322 0.000007511 -0.018489536 ------------------------------------------------------------------- Cartesian Forces: Max 0.048867882 RMS 0.011727825 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 = 0.000002476 at pt 29 Maximum DWI gradient std dev = 0.001652302 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 3.17545 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723817 0.709445 -0.619711 2 6 0 -0.723686 -0.709096 -0.619994 3 6 0 -1.825933 -1.408751 -0.107021 4 6 0 -2.907381 -0.701906 0.420037 5 6 0 -2.907536 0.701404 0.420281 6 6 0 -1.826233 1.408676 -0.106506 7 6 0 0.620630 1.286346 -0.835191 8 6 0 0.620858 -1.285711 -0.835745 9 1 0 -1.819891 -2.496808 -0.089722 10 1 0 -3.751743 -1.240507 0.848275 11 1 0 -3.752027 1.239667 0.848695 12 1 0 -1.820430 2.496728 -0.088816 13 1 0 0.998491 1.199056 -1.864619 14 1 0 0.998642 -1.197901 -1.865174 15 1 0 0.720456 2.337399 -0.557318 16 1 0 0.720787 -2.336916 -0.558436 17 16 0 1.659605 -0.000016 0.229396 18 8 0 3.042267 0.000093 -0.186675 19 8 0 1.383025 -0.000411 1.651208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418541 0.000000 3 C 2.442184 1.402714 0.000000 4 C 2.800167 2.418727 1.395331 0.000000 5 C 2.418735 2.800159 2.429129 1.403310 0.000000 6 C 1.402721 2.442180 2.817427 2.429132 1.395332 7 C 1.478778 2.415633 3.712068 4.239764 3.790293 8 C 2.415672 1.478794 2.555967 3.790289 4.239787 9 H 3.429625 2.163046 1.088212 2.159667 3.416378 10 H 3.889169 3.406956 2.156303 1.089233 2.160298 11 H 3.406964 3.889161 3.411355 2.160296 1.089233 12 H 2.163051 3.429622 3.905525 3.416380 2.159668 13 H 2.180793 2.855877 4.226959 4.908069 4.552524 14 H 2.855873 2.180783 3.333734 4.552495 4.908044 15 H 2.177166 3.372033 4.551978 4.832577 4.098110 16 H 3.372084 2.177174 2.747917 4.098081 4.832598 17 S 2.627740 2.627609 3.774478 4.624538 4.624630 18 O 3.856694 3.856568 5.068585 6.021562 6.021660 19 O 3.178011 3.177864 3.920740 4.518347 4.518478 6 7 8 9 10 6 C 0.000000 7 C 2.555990 0.000000 8 C 3.712111 2.572057 0.000000 9 H 3.905525 4.563345 2.824989 0.000000 10 H 3.411358 5.323222 4.685895 2.488008 0.000000 11 H 2.156305 4.685912 5.323251 4.309875 2.480174 12 H 1.088211 2.825044 4.563402 4.993536 4.309877 13 H 3.333762 1.100055 2.715743 4.975234 5.989657 14 H 4.226947 2.715739 1.100070 3.575405 5.470903 15 H 2.747978 1.091738 3.635158 5.481019 5.897260 16 H 4.552034 3.635196 1.091750 2.588495 4.815026 17 S 3.774693 1.966606 1.966350 4.294497 5.586101 18 O 5.068810 2.817684 2.817411 5.466672 6.983465 19 O 3.921023 2.901580 2.901350 4.418315 5.343069 11 12 13 14 15 11 H 0.000000 12 H 2.488011 0.000000 13 H 5.470936 3.575436 0.000000 14 H 5.989631 4.975228 2.396957 0.000000 15 H 4.815079 2.588625 1.755609 3.779712 0.000000 16 H 5.897290 5.481098 3.779727 1.755598 4.674316 17 S 5.586242 4.294837 2.501948 2.501804 2.639021 18 O 6.983621 5.467045 2.903451 2.903266 3.315296 19 O 5.343274 4.418768 3.734652 3.734524 3.283587 16 17 18 19 16 H 0.000000 17 S 2.638780 0.000000 18 O 3.314979 1.443908 0.000000 19 O 3.283343 1.448463 2.476064 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2341687 0.7271967 0.6735480 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0053628644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= 0.000194 0.000000 0.000464 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568128245216E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-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=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=7.95D-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 0.002361676 0.000490009 0.009297145 2 6 0.002358328 -0.000498143 0.009295546 3 6 0.001609575 -0.000618639 -0.003475228 4 6 -0.001146107 0.001529232 -0.002628784 5 6 -0.001143750 -0.001527886 -0.002629513 6 6 0.001614394 0.000618152 -0.003475000 7 6 0.020177969 -0.015282715 0.025332473 8 6 0.020157166 0.015250610 0.025324411 9 1 -0.000031043 -0.000046088 -0.000209897 10 1 0.000086514 -0.000091652 -0.000124277 11 1 0.000086807 0.000091947 -0.000124236 12 1 -0.000030412 0.000045981 -0.000209709 13 1 -0.000516482 0.001365562 0.000924903 14 1 -0.000516247 -0.001366783 0.000924016 15 1 0.001991623 -0.001387244 0.003027834 16 1 0.001989387 0.001384028 0.003026862 17 16 -0.036200654 0.000030538 -0.045322101 18 8 -0.010169671 0.000005189 -0.000810904 19 8 -0.002679075 0.000007899 -0.018143539 ------------------------------------------------------------------- Cartesian Forces: Max 0.045322101 RMS 0.010792804 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 = 0.000002320 at pt 29 Maximum DWI gradient std dev = 0.001592512 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.41971 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722329 0.709724 -0.614459 2 6 0 -0.722200 -0.709380 -0.614743 3 6 0 -1.825071 -1.409132 -0.108865 4 6 0 -2.907967 -0.701142 0.418474 5 6 0 -2.908121 0.700642 0.418718 6 6 0 -1.825369 1.409057 -0.108349 7 6 0 0.631238 1.278491 -0.821447 8 6 0 0.631454 -1.277875 -0.822006 9 1 0 -1.820136 -2.497156 -0.091224 10 1 0 -3.751259 -1.241060 0.847248 11 1 0 -3.751540 1.240222 0.847668 12 1 0 -1.820669 2.497075 -0.090317 13 1 0 0.995857 1.208147 -1.858439 14 1 0 0.996008 -1.207000 -1.859001 15 1 0 0.733133 2.328733 -0.537283 16 1 0 0.733450 -2.328272 -0.538407 17 16 0 1.652402 -0.000009 0.220246 18 8 0 3.038098 0.000095 -0.187223 19 8 0 1.381742 -0.000408 1.643675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419104 0.000000 3 C 2.441561 1.400675 0.000000 4 C 2.799019 2.417682 1.397140 0.000000 5 C 2.417690 2.799010 2.429503 1.401784 0.000000 6 C 1.400682 2.441555 2.818189 2.429507 1.397141 7 C 1.482728 2.413742 3.710060 4.240557 3.794598 8 C 2.413784 1.482742 2.561311 3.794590 4.240580 9 H 3.429728 2.162332 1.088178 2.160748 3.416089 10 H 3.888003 3.405188 2.156989 1.089266 2.159798 11 H 3.405197 3.887994 3.412523 2.159796 1.089266 12 H 2.162337 3.429725 3.906253 3.416091 2.160749 13 H 2.179007 2.859267 4.227150 4.906074 4.547972 14 H 2.859265 2.179000 3.326007 4.547945 4.906049 15 H 2.178421 3.369589 4.549680 4.832311 4.101628 16 H 3.369643 2.178429 2.752336 4.101596 4.832333 17 S 2.615302 2.615176 3.766532 4.618208 4.618298 18 O 3.850573 3.850450 5.063840 6.017831 6.017927 19 O 3.167108 3.166964 3.916573 4.515944 4.516073 6 7 8 9 10 6 C 0.000000 7 C 2.561341 0.000000 8 C 3.710106 2.556366 0.000000 9 H 3.906254 4.560479 2.833899 0.000000 10 H 3.412527 5.323435 4.689983 2.487518 0.000000 11 H 2.156991 4.690005 5.323463 4.310433 2.481281 12 H 1.088177 2.833963 4.560540 4.994231 4.310436 13 H 3.326033 1.101476 2.717956 4.978165 5.987860 14 H 4.227138 2.717948 1.101490 3.566539 5.464567 15 H 2.752403 1.092767 3.619258 5.477897 5.896620 16 H 4.549739 3.619295 1.092779 2.597940 4.818162 17 S 3.766740 1.939707 1.939476 4.288505 5.579686 18 O 5.064060 2.798127 2.797873 5.463324 6.978966 19 O 3.916853 2.876745 2.876533 4.415387 5.340526 11 12 13 14 15 11 H 0.000000 12 H 2.487521 0.000000 13 H 5.464597 3.566569 0.000000 14 H 5.987835 4.978160 2.415146 0.000000 15 H 4.818220 2.598081 1.752196 3.783840 0.000000 16 H 5.896650 5.477981 3.783860 1.752186 4.657005 17 S 5.579823 4.288835 2.492313 2.492177 2.615712 18 O 6.979119 5.463691 2.902257 2.902077 3.295142 19 O 5.340728 4.415833 3.724824 3.724700 3.256098 16 17 18 19 16 H 0.000000 17 S 2.615499 0.000000 18 O 3.294848 1.444363 0.000000 19 O 3.255874 1.448933 2.468948 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2525048 0.7295837 0.6748437 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3875321929 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= 0.000214 0.000000 0.000508 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614762522743E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-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=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.84D-05 Max=5.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=9.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.99D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.49D-09 Max=7.95D-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 0.002934293 0.000519365 0.009303074 2 6 0.002930291 -0.000527942 0.009300794 3 6 0.001436583 -0.000728713 -0.003056303 4 6 -0.000933143 0.001170962 -0.002911855 5 6 -0.000930614 -0.001169323 -0.002912637 6 6 0.001441917 0.000727906 -0.003056020 7 6 0.017360370 -0.012487637 0.023199369 8 6 0.017339652 0.012456029 0.023188815 9 1 -0.000040673 -0.000057488 -0.000236489 10 1 0.000057217 -0.000074155 -0.000181041 11 1 0.000057527 0.000074511 -0.000181043 12 1 -0.000039998 0.000057363 -0.000236316 13 1 -0.000310264 0.001351003 0.001027415 14 1 -0.000310352 -0.001352394 0.001026221 15 1 0.001786556 -0.001197656 0.002933841 16 1 0.001784491 0.001194547 0.002932909 17 16 -0.031687129 0.000029633 -0.040970193 18 8 -0.009500916 0.000005831 -0.001778116 19 8 -0.003375806 0.000008158 -0.017392424 ------------------------------------------------------------------- Cartesian Forces: Max 0.040970193 RMS 0.009686082 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 = 0.000002161 at pt 29 Maximum DWI gradient std dev = 0.001616050 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66395 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720350 0.710043 -0.608599 2 6 0 -0.720224 -0.709705 -0.608884 3 6 0 -1.824205 -1.409615 -0.110658 4 6 0 -2.908496 -0.700497 0.416549 5 6 0 -2.908649 0.699998 0.416792 6 6 0 -1.824499 1.409539 -0.110142 7 6 0 0.641295 1.271550 -0.807496 8 6 0 0.641498 -1.270954 -0.808063 9 1 0 -1.820470 -2.497617 -0.093101 10 1 0 -3.750952 -1.241543 0.845643 11 1 0 -3.751230 1.240708 0.846063 12 1 0 -1.820999 2.497535 -0.092193 13 1 0 0.994248 1.218318 -1.850945 14 1 0 0.994397 -1.217181 -1.851516 15 1 0 0.745635 2.320554 -0.515665 16 1 0 0.745937 -2.320115 -0.516796 17 16 0 1.645465 -0.000003 0.211098 18 8 0 3.033799 0.000098 -0.188309 19 8 0 1.379981 -0.000404 1.635679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419748 0.000000 3 C 2.441187 1.398885 0.000000 4 C 2.797952 2.416637 1.398744 0.000000 5 C 2.416646 2.797942 2.429957 1.400495 0.000000 6 C 1.398892 2.441181 2.819155 2.429961 1.398746 7 C 1.486246 2.412167 3.708493 4.241259 3.798375 8 C 2.412212 1.486257 2.566183 3.798363 4.241281 9 H 3.430027 2.161759 1.088149 2.161755 3.415972 10 H 3.886908 3.403500 2.157571 1.089304 2.159391 11 H 3.403510 3.886899 3.413642 2.159389 1.089304 12 H 2.161765 3.430024 3.907195 3.415974 2.161755 13 H 2.177524 2.863459 4.228275 4.904568 4.543555 14 H 2.863459 2.177519 3.318454 4.543529 4.904545 15 H 2.179792 3.367477 4.547777 4.832024 4.104811 16 H 3.367534 2.179800 2.756735 4.104776 4.832046 17 S 2.602528 2.602409 3.758876 4.612100 4.612187 18 O 3.843735 3.843616 5.059004 6.013947 6.014041 19 O 3.154823 3.154684 3.911825 4.513031 4.513157 6 7 8 9 10 6 C 0.000000 7 C 2.566220 0.000000 8 C 3.708542 2.542504 0.000000 9 H 3.907195 4.558209 2.842035 0.000000 10 H 3.413647 5.323564 4.693530 2.487110 0.000000 11 H 2.157574 4.693557 5.323593 4.311025 2.482251 12 H 1.088149 2.842109 4.558274 4.995151 4.311027 13 H 3.318478 1.102813 2.721857 4.982050 5.986603 14 H 4.228264 2.721846 1.102825 3.557389 5.458351 15 H 2.756808 1.093829 3.604895 5.475238 5.895845 16 H 4.547838 3.604929 1.093839 2.607196 4.820951 17 S 3.759077 1.913828 1.913624 4.282910 5.573633 18 O 5.059219 2.779219 2.778987 5.459997 6.974494 19 O 3.912100 2.851777 2.851584 4.412215 5.337701 11 12 13 14 15 11 H 0.000000 12 H 2.487113 0.000000 13 H 5.458380 3.557417 0.000000 14 H 5.986579 4.982046 2.435499 0.000000 15 H 4.821013 2.607347 1.749201 3.789717 0.000000 16 H 5.895877 5.475326 3.789739 1.749192 4.640669 17 S 5.573766 4.283229 2.482017 2.481893 2.592848 18 O 6.974644 5.460356 2.899687 2.899515 3.275266 19 O 5.337900 4.412653 3.713573 3.713456 3.227619 16 17 18 19 16 H 0.000000 17 S 2.592663 0.000000 18 O 3.274996 1.444644 0.000000 19 O 3.227417 1.449108 2.462123 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2708254 0.7320718 0.6760967 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7746209749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= 0.000226 0.000000 0.000551 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.656328958528E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-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=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.03D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003325703 0.000508257 0.009193066 2 6 0.003321124 -0.000517270 0.009190160 3 6 0.001293680 -0.000791576 -0.002609337 4 6 -0.000741656 0.000863435 -0.003164530 5 6 -0.000738957 -0.000861472 -0.003165387 6 6 0.001299556 0.000790405 -0.002608928 7 6 0.014371072 -0.009386990 0.020704682 8 6 0.014351202 0.009356925 0.020692217 9 1 -0.000047005 -0.000064449 -0.000260174 10 1 0.000024091 -0.000055649 -0.000243550 11 1 0.000024437 0.000056061 -0.000243611 12 1 -0.000046272 0.000064327 -0.000260012 13 1 -0.000157171 0.001355527 0.001068910 14 1 -0.000157536 -0.001357032 0.001067490 15 1 0.001536656 -0.000984477 0.002798394 16 1 0.001534807 0.000981550 0.002797501 17 16 -0.026597292 0.000027745 -0.035945734 18 8 -0.008577999 0.000006431 -0.002785923 19 8 -0.004018440 0.000008250 -0.016225233 ------------------------------------------------------------------- Cartesian Forces: Max 0.035945734 RMS 0.008446209 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 = 0.000001967 at pt 33 Maximum DWI gradient std dev = 0.001738401 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 = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 3.90815 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717850 0.710393 -0.601981 2 6 0 -0.717727 -0.710062 -0.602268 3 6 0 -1.823305 -1.410201 -0.112388 4 6 0 -2.908980 -0.699959 0.414162 5 6 0 -2.909130 0.699461 0.414405 6 6 0 -1.823594 1.410124 -0.111872 7 6 0 0.650663 1.265881 -0.793356 8 6 0 0.650853 -1.265306 -0.793933 9 1 0 -1.820898 -2.498190 -0.095444 10 1 0 -3.750903 -1.241939 0.843230 11 1 0 -3.751178 1.241107 0.843649 12 1 0 -1.821419 2.498107 -0.094534 13 1 0 0.993464 1.230142 -1.842199 14 1 0 0.993609 -1.229019 -1.842783 15 1 0 0.757690 2.313089 -0.492127 16 1 0 0.757977 -2.312674 -0.493265 17 16 0 1.638930 0.000005 0.202009 18 8 0 3.029421 0.000102 -0.190116 19 8 0 1.377626 -0.000399 1.627223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420455 0.000000 3 C 2.441035 1.397312 0.000000 4 C 2.796907 2.415538 1.400139 0.000000 5 C 2.415547 2.796896 2.430473 1.399420 0.000000 6 C 1.397319 2.441028 2.820325 2.430478 1.400142 7 C 1.489302 2.411090 3.707513 4.241896 3.801532 8 C 2.411137 1.489309 2.570400 3.801515 4.241918 9 H 3.430496 2.161310 1.088124 2.162697 3.416017 10 H 3.885825 3.401839 2.158043 1.089346 2.159052 11 H 3.401849 3.885815 3.414694 2.159049 1.089346 12 H 2.161316 3.430492 3.908349 3.416019 2.162698 13 H 2.176437 2.868797 4.230585 4.903624 4.539177 14 H 2.868799 2.176434 3.310906 4.539153 4.903602 15 H 2.181266 3.365773 4.546276 4.831593 4.107453 16 H 3.365832 2.181273 2.760896 4.107414 4.831615 17 S 2.589492 2.589381 3.751613 4.606349 4.606431 18 O 3.836168 3.836055 5.054101 6.009979 6.010070 19 O 3.140955 3.140821 3.906372 4.509533 4.509658 6 7 8 9 10 6 C 0.000000 7 C 2.570443 0.000000 8 C 3.707562 2.531187 0.000000 9 H 3.908350 4.556745 2.849112 0.000000 10 H 3.414699 5.323660 4.696413 2.486804 0.000000 11 H 2.158047 4.696446 5.323688 4.311638 2.483046 12 H 1.088123 2.849197 4.556815 4.996297 4.311641 13 H 3.310928 1.104021 2.728279 4.987209 5.985961 14 H 4.230575 2.728266 1.104032 3.547596 5.452084 15 H 2.760973 1.094914 3.592688 5.473105 5.894812 16 H 4.546339 3.592719 1.094924 2.615965 4.823141 17 S 3.751804 1.889409 1.889235 4.277834 5.568113 18 O 5.054309 2.761265 2.761057 5.456740 6.970169 19 O 3.906640 2.826861 2.826691 4.408752 5.334592 11 12 13 14 15 11 H 0.000000 12 H 2.486806 0.000000 13 H 5.452112 3.547624 0.000000 14 H 5.985937 4.987206 2.459162 0.000000 15 H 4.823208 2.616127 1.746728 3.798218 0.000000 16 H 5.894844 5.473197 3.798240 1.746720 4.625763 17 S 5.568241 4.278139 2.471569 2.471460 2.570752 18 O 6.970315 5.457088 2.896118 2.895958 3.256052 19 O 5.334787 4.409180 3.701176 3.701070 3.198154 16 17 18 19 16 H 0.000000 17 S 2.570597 0.000000 18 O 3.255808 1.444723 0.000000 19 O 3.197976 1.448970 2.455840 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2888905 0.7346590 0.6772778 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1611981406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= 0.000225 0.000000 0.000593 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.692428902611E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.53D-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 0.003528001 0.000472367 0.008943334 2 6 0.003523024 -0.000481740 0.008939897 3 6 0.001172003 -0.000805697 -0.002140016 4 6 -0.000590174 0.000610403 -0.003375337 5 6 -0.000587274 -0.000608122 -0.003376283 6 6 0.001178424 0.000804184 -0.002139427 7 6 0.011317587 -0.006142502 0.017942383 8 6 0.011299477 0.006115148 0.017928872 9 1 -0.000050323 -0.000066685 -0.000277612 10 1 -0.000013088 -0.000037146 -0.000310188 11 1 -0.000012715 0.000037624 -0.000310304 12 1 -0.000049525 0.000066556 -0.000277454 13 1 -0.000062209 0.001373405 0.001055132 14 1 -0.000062775 -0.001374931 0.001053572 15 1 0.001249295 -0.000758696 0.002619480 16 1 0.001247708 0.000756034 0.002618643 17 16 -0.021113561 0.000024688 -0.030448871 18 8 -0.007415617 0.000006959 -0.003796493 19 8 -0.004558255 0.000008151 -0.014649330 ------------------------------------------------------------------- Cartesian Forces: Max 0.030448871 RMS 0.007131575 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 = 0.000001712 at pt 33 Maximum DWI gradient std dev = 0.001978997 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 = 0.24413 NET REACTION COORDINATE UP TO THIS POINT = 4.15229 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714802 0.710769 -0.594445 2 6 0 -0.714683 -0.710445 -0.594736 3 6 0 -1.822344 -1.410885 -0.114019 4 6 0 -2.909448 -0.699516 0.411182 5 6 0 -2.909596 0.699021 0.411424 6 6 0 -1.822627 1.410807 -0.113503 7 6 0 0.659124 1.261953 -0.779092 8 6 0 0.659299 -1.261399 -0.779681 9 1 0 -1.821424 -2.498871 -0.098339 10 1 0 -3.751249 -1.242222 0.839683 11 1 0 -3.751520 1.241396 0.840101 12 1 0 -1.821937 2.498786 -0.097428 13 1 0 0.993211 1.244325 -1.832273 14 1 0 0.993349 -1.243217 -1.832873 15 1 0 0.768851 2.306653 -0.466355 16 1 0 0.769124 -2.306264 -0.467501 17 16 0 1.633010 0.000012 0.193087 18 8 0 3.025067 0.000106 -0.192893 19 8 0 1.374544 -0.000394 1.618371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421214 0.000000 3 C 2.441080 1.395929 0.000000 4 C 2.795829 2.414329 1.401313 0.000000 5 C 2.414339 2.795817 2.431030 1.398537 0.000000 6 C 1.395936 2.441073 2.821692 2.431036 1.401316 7 C 1.491834 2.410744 3.707299 4.242502 3.803943 8 C 2.410791 1.491838 2.573714 3.803922 4.242521 9 H 3.431111 2.160961 1.088099 2.163582 3.416209 10 H 3.884702 3.400158 2.158396 1.089390 2.158752 11 H 3.400169 3.884691 3.415649 2.158749 1.089391 12 H 2.160968 3.431107 3.909707 3.416212 2.163582 13 H 2.175824 2.875679 4.234370 4.903301 4.534692 14 H 2.875681 2.175822 3.303134 4.534669 4.903278 15 H 2.182769 3.364556 4.545164 4.830839 4.109252 16 H 3.364615 2.182775 2.764481 4.109211 4.830862 17 S 2.576354 2.576253 3.744919 4.601177 4.601256 18 O 3.827911 3.827805 5.049209 6.006068 6.006155 19 O 3.125327 3.125201 3.900096 4.505404 4.505525 6 7 8 9 10 6 C 0.000000 7 C 2.573763 0.000000 8 C 3.707349 2.523352 0.000000 9 H 3.909707 4.556352 2.854742 0.000000 10 H 3.415656 5.323787 4.698472 2.486620 0.000000 11 H 2.158399 4.698510 5.323815 4.312254 2.483617 12 H 1.088099 2.854836 4.556424 4.997658 4.312257 13 H 3.303155 1.105040 2.738267 4.994018 5.985997 14 H 4.234360 2.738254 1.105049 3.536697 5.445527 15 H 2.764563 1.096012 3.583458 5.471565 5.893348 16 H 4.545229 3.583484 1.096020 2.623798 4.824385 17 S 3.745100 1.867105 1.866963 4.273460 5.563405 18 O 5.049408 2.744735 2.744554 5.453651 6.966208 19 O 3.900356 2.802352 2.802206 4.404962 5.331252 11 12 13 14 15 11 H 0.000000 12 H 2.486621 0.000000 13 H 5.445555 3.536724 0.000000 14 H 5.985973 4.994016 2.487543 0.000000 15 H 4.824454 2.623968 1.744881 3.810426 0.000000 16 H 5.893381 5.471660 3.810447 1.744874 4.612917 17 S 5.563527 4.273750 2.461655 2.461564 2.549946 18 O 6.966349 5.453987 2.892073 2.891931 3.238124 19 O 5.331443 4.405379 3.688046 3.687953 3.167871 16 17 18 19 16 H 0.000000 17 S 2.549821 0.000000 18 O 3.237906 1.444577 0.000000 19 O 3.167717 1.448529 2.450490 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3063070 0.7373244 0.6783390 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5378844123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= 0.000207 0.000000 0.000632 Rot= 1.000000 0.000000 0.000073 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722983824127E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-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=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.57D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.32D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.09D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.30D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003535243 0.000421728 0.008529130 2 6 0.003530122 -0.000431302 0.008525349 3 6 0.001058144 -0.000770827 -0.001657508 4 6 -0.000500807 0.000412504 -0.003530880 5 6 -0.000497719 -0.000409919 -0.003531891 6 6 0.001065027 0.000769005 -0.001656673 7 6 0.008358026 -0.002999648 0.015062802 8 6 0.008342600 0.002976140 0.015049356 9 1 -0.000050788 -0.000063987 -0.000284313 10 1 -0.000054123 -0.000019887 -0.000377866 11 1 -0.000053725 0.000020432 -0.000378036 12 1 -0.000049919 0.000063854 -0.000284149 13 1 -0.000024631 0.001391974 0.000996173 14 1 -0.000025292 -0.001393410 0.000994583 15 1 0.000938925 -0.000537113 0.002396657 16 1 0.000937644 0.000534788 0.002395889 17 16 -0.015525067 0.000020481 -0.024781237 18 8 -0.006056931 0.000007363 -0.004752376 19 8 -0.004926728 0.000007827 -0.012715009 ------------------------------------------------------------------- Cartesian Forces: Max 0.024781237 RMS 0.005828913 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 = 0.000001356 at pt 33 Maximum DWI gradient std dev = 0.002350371 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 = 0.24402 NET REACTION COORDINATE UP TO THIS POINT = 4.39631 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711215 0.711162 -0.585887 2 6 0 -0.711101 -0.710848 -0.586182 3 6 0 -1.821309 -1.411651 -0.115483 4 6 0 -2.909964 -0.699160 0.407463 5 6 0 -2.910108 0.698667 0.407704 6 6 0 -1.821585 1.411570 -0.114966 7 6 0 0.666380 1.260281 -0.764863 8 6 0 0.666541 -1.259750 -0.765465 9 1 0 -1.822050 -2.499639 -0.101815 10 1 0 -3.752196 -1.242367 0.834591 11 1 0 -3.752462 1.241548 0.835006 12 1 0 -1.822552 2.499553 -0.100901 13 1 0 0.993069 1.261557 -1.821304 14 1 0 0.993199 -1.260465 -1.821922 15 1 0 0.778459 2.301623 -0.438257 16 1 0 0.778717 -2.301261 -0.439413 17 16 0 1.628011 0.000019 0.184515 18 8 0 3.020929 0.000112 -0.196939 19 8 0 1.370640 -0.000388 1.609309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422010 0.000000 3 C 2.441295 1.394719 0.000000 4 C 2.794682 2.412978 1.402243 0.000000 5 C 2.412988 2.794668 2.431594 1.397827 0.000000 6 C 1.394727 2.441286 2.823221 2.431600 1.402247 7 C 1.493765 2.411376 3.708034 4.243111 3.805469 8 C 2.411421 1.493765 2.575839 3.805444 4.243129 9 H 3.431839 2.160692 1.088075 2.164405 3.416525 10 H 3.883503 3.398435 2.158616 1.089435 2.158462 11 H 3.398446 3.883491 3.416467 2.158459 1.089435 12 H 2.160700 3.431835 3.911231 3.416528 2.164405 13 H 2.175723 2.884459 4.239880 4.903618 4.529913 14 H 2.884462 2.175724 3.294882 4.529890 4.903594 15 H 2.184145 3.363874 4.544378 4.829534 4.109823 16 H 3.363933 2.184151 2.767033 4.109780 4.829556 17 S 2.563439 2.563348 3.739067 4.596931 4.597004 18 O 3.819132 3.819035 5.044500 6.002481 6.002564 19 O 3.107943 3.107826 3.892956 4.500698 4.500815 6 7 8 9 10 6 C 0.000000 7 C 2.575894 0.000000 8 C 3.708082 2.520032 0.000000 9 H 3.911232 4.557293 2.858468 0.000000 10 H 3.416475 5.324032 4.699544 2.486575 0.000000 11 H 2.158620 4.699585 5.324058 4.312842 2.483915 12 H 1.088074 2.858570 4.557366 4.999192 4.312846 13 H 3.294901 1.105800 2.752891 5.002813 5.986731 14 H 4.239869 2.752880 1.105806 3.524195 5.438397 15 H 2.767118 1.097098 3.578123 5.470645 5.891251 16 H 4.544442 3.578145 1.097105 2.630079 4.824264 17 S 3.739235 1.847786 1.847675 4.270035 5.559924 18 O 5.044688 2.730287 2.730132 5.450895 6.962976 19 O 3.893206 2.778842 2.778723 4.400848 5.327865 11 12 13 14 15 11 H 0.000000 12 H 2.486575 0.000000 13 H 5.438423 3.524221 0.000000 14 H 5.986705 5.002809 2.522023 0.000000 15 H 4.824335 2.630255 1.743734 3.827416 0.000000 16 H 5.891284 5.470741 3.827433 1.743729 4.602884 17 S 5.560039 4.270306 2.453149 2.453079 2.531198 18 O 6.963111 5.451214 2.888256 2.888134 3.222399 19 O 5.328051 4.401250 3.674802 3.674726 3.137270 16 17 18 19 16 H 0.000000 17 S 2.531102 0.000000 18 O 3.222208 1.444205 0.000000 19 O 3.137141 1.447854 2.446628 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3224943 0.7400064 0.6792079 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8898029133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= 0.000160 0.000000 0.000660 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748338719380E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-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=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.09D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.04D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003350382 0.000361785 0.007936865 2 6 0.003345443 -0.000371297 0.007933042 3 6 0.000935280 -0.000690062 -0.001179476 4 6 -0.000496701 0.000267162 -0.003617868 5 6 -0.000493484 -0.000264310 -0.003618871 6 6 0.000942431 0.000688012 -0.001178333 7 6 0.005706639 -0.000290425 0.012284483 8 6 0.005694619 0.000271541 0.012272283 9 1 -0.000048371 -0.000056510 -0.000275009 10 1 -0.000097575 -0.000005332 -0.000441246 11 1 -0.000097158 0.000005935 -0.000441449 12 1 -0.000047438 0.000056374 -0.000274825 13 1 -0.000034806 0.001391045 0.000907377 14 1 -0.000035442 -0.001392275 0.000905869 15 1 0.000631522 -0.000342685 0.002135314 16 1 0.000630574 0.000340742 0.002134627 17 16 -0.010253396 0.000015470 -0.019359859 18 8 -0.004596846 0.000007569 -0.005570903 19 8 -0.005035672 0.000007261 -0.010552019 ------------------------------------------------------------------- Cartesian Forces: Max 0.019359859 RMS 0.004650286 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 = 0.000000902 at pt 33 Maximum DWI gradient std dev = 0.002842782 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 = 0.24387 NET REACTION COORDINATE UP TO THIS POINT = 4.64017 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707204 0.711556 -0.576368 2 6 0 -0.707097 -0.711254 -0.576668 3 6 0 -1.820227 -1.412456 -0.116673 4 6 0 -2.910649 -0.698879 0.402894 5 6 0 -2.910789 0.698390 0.403134 6 6 0 -1.820494 1.412373 -0.116153 7 6 0 0.672141 1.261196 -0.750922 8 6 0 0.672289 -1.260686 -0.751538 9 1 0 -1.822754 -2.500446 -0.105734 10 1 0 -3.754005 -1.242361 0.827554 11 1 0 -3.754265 1.241552 0.827966 12 1 0 -1.823242 2.500358 -0.104818 13 1 0 0.992536 1.282135 -1.809545 14 1 0 0.992657 -1.281059 -1.810185 15 1 0 0.785774 2.298286 -0.408238 16 1 0 0.786021 -2.297952 -0.409404 17 16 0 1.624274 0.000025 0.176540 18 8 0 3.017282 0.000119 -0.202510 19 8 0 1.365966 -0.000382 1.600391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422810 0.000000 3 C 2.441632 1.393678 0.000000 4 C 2.793465 2.411501 1.402912 0.000000 5 C 2.411511 2.793451 2.432117 1.397268 0.000000 6 C 1.393685 2.441622 2.824829 2.432125 1.402916 7 C 1.495048 2.413135 3.709796 4.243769 3.806046 8 C 2.413177 1.495045 2.576572 3.806020 4.243783 9 H 3.432623 2.160481 1.088048 2.165147 3.416916 10 H 3.882239 3.396699 2.158701 1.089476 2.158161 11 H 3.396709 3.882226 3.417104 2.158157 1.089476 12 H 2.160489 3.432619 3.912833 3.416919 2.165147 13 H 2.176098 2.895227 4.247149 4.904503 4.524671 14 H 2.895228 2.176098 3.285965 4.524649 4.904476 15 H 2.185169 3.363683 4.543771 4.827471 4.108841 16 H 3.363738 2.185174 2.768090 4.108799 4.827492 17 S 2.551262 2.551182 3.734389 4.594043 4.594111 18 O 3.810211 3.810123 5.040261 5.999623 5.999701 19 O 3.089202 3.089096 3.885111 4.495702 4.495814 6 7 8 9 10 6 C 0.000000 7 C 2.576629 0.000000 8 C 3.709842 2.521882 0.000000 9 H 3.912834 4.559685 2.859949 0.000000 10 H 3.417113 5.324486 4.699568 2.486671 0.000000 11 H 2.158705 4.699611 5.324510 4.313360 2.483913 12 H 1.088047 2.860054 4.559756 5.000804 4.313364 13 H 3.285982 1.106243 2.772702 5.013657 5.988073 14 H 4.247133 2.772694 1.106248 3.509786 5.430466 15 H 2.768174 1.098135 3.577292 5.470261 5.888374 16 H 4.543834 3.577309 1.098140 2.634184 4.822465 17 S 3.734545 1.832292 1.832211 4.267791 5.558167 18 O 5.040436 2.718594 2.718465 5.448683 6.960970 19 O 3.885348 2.757108 2.757014 4.396490 5.324837 11 12 13 14 15 11 H 0.000000 12 H 2.486670 0.000000 13 H 5.430490 3.509810 0.000000 14 H 5.988044 5.013649 2.563195 0.000000 15 H 4.822534 2.634361 1.743265 3.849671 0.000000 16 H 5.888409 5.470356 3.849684 1.743260 4.596238 17 S 5.558275 4.268043 2.446924 2.446874 2.515364 18 O 6.961097 5.448982 2.885433 2.885332 3.209910 19 O 5.325017 4.396872 3.662235 3.662174 3.107264 16 17 18 19 16 H 0.000000 17 S 2.515293 0.000000 18 O 3.209745 1.443659 0.000000 19 O 3.107159 1.447092 2.444851 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368087 0.7425852 0.6797958 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1983203162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= 0.000083 0.000000 0.000669 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769255209532E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-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=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002999773 0.000296227 0.007185702 2 6 0.002995340 -0.000305340 0.007182210 3 6 0.000787575 -0.000573610 -0.000734585 4 6 -0.000591849 0.000167907 -0.003629684 5 6 -0.000588621 -0.000164858 -0.003630548 6 6 0.000794676 0.000571463 -0.000733113 7 6 0.003584072 0.001651358 0.009854594 8 6 0.003575658 -0.001665560 0.009844542 9 1 -0.000043128 -0.000045383 -0.000245794 10 1 -0.000139997 0.000005180 -0.000492951 11 1 -0.000139571 -0.000004539 -0.000493160 12 1 -0.000042160 0.000045253 -0.000245577 13 1 -0.000072279 0.001347944 0.000807590 14 1 -0.000072790 -0.001348892 0.000806254 15 1 0.000363638 -0.000198173 0.001851643 16 1 0.000363017 0.000196603 0.001851048 17 16 -0.005782308 0.000010427 -0.014637735 18 8 -0.003190878 0.000007510 -0.006156746 19 8 -0.004800168 0.000006482 -0.008383690 ------------------------------------------------------------------- Cartesian Forces: Max 0.014637735 RMS 0.003695744 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 = 0.000000441 at pt 33 Maximum DWI gradient std dev = 0.003449751 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 = 0.24377 NET REACTION COORDINATE UP TO THIS POINT = 4.88395 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703007 0.711926 -0.566163 2 6 0 -0.702905 -0.711637 -0.566467 3 6 0 -1.819178 -1.413234 -0.117475 4 6 0 -2.911689 -0.698660 0.397447 5 6 0 -2.911824 0.698176 0.397686 6 6 0 -1.819435 1.413148 -0.116954 7 6 0 0.676322 1.264511 -0.737489 8 6 0 0.676459 -1.264019 -0.738118 9 1 0 -1.823489 -2.501218 -0.109729 10 1 0 -3.756919 -1.242222 0.818355 11 1 0 -3.757171 1.241424 0.818764 12 1 0 -1.823959 2.501127 -0.108809 13 1 0 0.991212 1.305567 -1.797308 14 1 0 0.991326 -1.304505 -1.797970 15 1 0 0.790395 2.296582 -0.377214 16 1 0 0.790634 -2.296273 -0.378389 17 16 0 1.622012 0.000030 0.169376 18 8 0 3.014384 0.000128 -0.209691 19 8 0 1.360845 -0.000375 1.592027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423563 0.000000 3 C 2.442020 1.392801 0.000000 4 C 2.792234 2.409984 1.403332 0.000000 5 C 2.409993 2.792219 2.432554 1.396837 0.000000 6 C 1.392808 2.442010 2.826382 2.432563 1.403336 7 C 1.495744 2.415922 3.712446 4.244519 3.805804 8 C 2.415958 1.495739 2.575979 3.805778 4.244530 9 H 3.433381 2.160305 1.088020 2.165784 3.417319 10 H 3.880974 3.395033 2.158672 1.089512 2.157844 11 H 3.395042 3.880961 3.417539 2.157841 1.089512 12 H 2.160312 3.433376 3.914374 3.417323 2.165784 13 H 2.176811 2.907597 4.255821 4.905763 4.518917 14 H 2.907594 2.176811 3.276402 4.518896 4.905732 15 H 2.185655 3.363800 4.543135 4.824624 4.106312 16 H 3.363850 2.185659 2.767481 4.106273 4.824647 17 S 2.540379 2.540310 3.731138 4.592889 4.592952 18 O 3.801673 3.801596 5.036806 5.997937 5.998009 19 O 3.069957 3.069862 3.876998 4.491009 4.491116 6 7 8 9 10 6 C 0.000000 7 C 2.576035 0.000000 8 C 3.712486 2.528530 0.000000 9 H 3.914375 4.563316 2.859244 0.000000 10 H 3.417548 5.325221 4.698715 2.486878 0.000000 11 H 2.158675 4.698757 5.325242 4.313769 2.483646 12 H 1.088019 2.859347 4.563382 5.002346 4.313772 13 H 3.276416 1.106372 2.797093 5.026140 5.989797 14 H 4.255799 2.797086 1.106375 3.493631 5.421702 15 H 2.767563 1.099082 3.580658 5.470176 5.884775 16 H 4.543194 3.580671 1.099086 2.635871 4.819072 17 S 3.731279 1.820892 1.820834 4.266804 5.558530 18 O 5.036966 2.709939 2.709832 5.447177 6.960664 19 O 3.877220 2.737727 2.737655 4.392058 5.322805 11 12 13 14 15 11 H 0.000000 12 H 2.486876 0.000000 13 H 5.421724 3.493649 0.000000 14 H 5.989764 5.026125 2.610072 0.000000 15 H 4.819137 2.636044 1.743303 3.876435 0.000000 16 H 5.884812 5.470267 3.876444 1.743299 4.592856 17 S 5.558631 4.267036 2.443396 2.443364 2.502898 18 O 6.960782 5.447452 2.884081 2.884000 3.201233 19 O 5.322977 4.392418 3.650987 3.650942 3.078852 16 17 18 19 16 H 0.000000 17 S 2.502847 0.000000 18 O 3.201090 1.443049 0.000000 19 O 3.078771 1.446424 2.445481 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489239 0.7449041 0.6800304 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4492636258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000016 0.000000 0.000655 Rot= 1.000000 0.000000 0.000111 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786676958439E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-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=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.13D-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 0.002540849 0.000230669 0.006340134 2 6 0.002537168 -0.000239055 0.006337297 3 6 0.000608453 -0.000439741 -0.000354849 4 6 -0.000776254 0.000104630 -0.003574312 5 6 -0.000773164 -0.000101486 -0.003574889 6 6 0.000615147 0.000437665 -0.000353083 7 6 0.002099523 0.002677110 0.007932309 8 6 0.002094277 -0.002687384 0.007924741 9 1 -0.000035857 -0.000032965 -0.000197784 10 1 -0.000176684 0.000011139 -0.000526457 11 1 -0.000176266 -0.000010493 -0.000526629 12 1 -0.000034899 0.000032845 -0.000197528 13 1 -0.000111842 0.001250493 0.000712667 14 1 -0.000112180 -0.001251158 0.000711544 15 1 0.000167073 -0.000112632 0.001570602 16 1 0.000166729 0.000111373 0.001570111 17 16 -0.002438228 0.000006247 -0.010898361 18 8 -0.002005695 0.000007174 -0.006445854 19 8 -0.004188149 0.000005568 -0.006449659 ------------------------------------------------------------------- Cartesian Forces: Max 0.010898361 RMS 0.002990454 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 = 0.000000109 at pt 32 Maximum DWI gradient std dev = 0.004197158 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24383 NET REACTION COORDINATE UP TO THIS POINT = 5.12778 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698902 0.712250 -0.555618 2 6 0 -0.698806 -0.711976 -0.555927 3 6 0 -1.818279 -1.413920 -0.117824 4 6 0 -2.913304 -0.698490 0.391147 5 6 0 -2.913434 0.698011 0.391385 6 6 0 -1.818525 1.413830 -0.117299 7 6 0 0.679140 1.269509 -0.724577 8 6 0 0.679271 -1.269033 -0.725218 9 1 0 -1.824198 -2.501887 -0.113293 10 1 0 -3.761100 -1.241999 0.807006 11 1 0 -3.761344 1.241215 0.807412 12 1 0 -1.824649 2.501794 -0.112367 13 1 0 0.988982 1.330699 -1.784797 14 1 0 0.989090 -1.329647 -1.785479 15 1 0 0.792583 2.296029 -0.346138 16 1 0 0.792817 -2.295745 -0.347323 17 16 0 1.621191 0.000033 0.163074 18 8 0 3.012334 0.000137 -0.218371 19 8 0 1.355841 -0.000368 1.584483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424226 0.000000 3 C 2.442390 1.392077 0.000000 4 C 2.791080 2.408553 1.403556 0.000000 5 C 2.408562 2.791064 2.432880 1.396500 0.000000 6 C 1.392082 2.442379 2.827749 2.432889 1.403560 7 C 1.496023 2.419393 3.715648 4.245410 3.805071 8 C 2.419423 1.496017 2.574427 3.805046 4.245419 9 H 3.434039 2.160142 1.087993 2.166299 3.417672 10 H 3.879806 3.393546 2.158569 1.089542 2.157526 11 H 3.393554 3.879792 3.417792 2.157522 1.089542 12 H 2.160149 3.434033 3.915722 3.417676 2.166299 13 H 2.177685 2.920834 4.265260 4.907155 4.512750 14 H 2.920825 2.177685 3.266420 4.512731 4.907120 15 H 2.185581 3.363978 4.542296 4.821237 4.102702 16 H 3.364022 2.185584 2.765522 4.102669 4.821261 17 S 2.531127 2.531069 3.729360 4.593647 4.593705 18 O 3.793958 3.793892 5.034331 5.997731 5.997796 19 O 3.051201 3.051117 3.869240 4.487429 4.487530 6 7 8 9 10 6 C 0.000000 7 C 2.574480 0.000000 8 C 3.715683 2.538542 0.000000 9 H 3.915723 4.567691 2.856876 0.000000 10 H 3.417801 5.326270 4.697375 2.487138 0.000000 11 H 2.158572 4.697413 5.326289 4.314052 2.483214 12 H 1.087992 2.856971 4.567749 5.003681 4.314056 13 H 3.266428 1.106261 2.824400 5.039507 5.991619 14 H 4.265231 2.824393 1.106262 3.476341 5.412298 15 H 2.765597 1.099922 3.586950 5.470079 5.880767 16 H 4.542352 3.586960 1.099925 2.635533 4.814667 17 S 3.729488 1.812996 1.812955 4.266930 5.561147 18 O 5.034475 2.703950 2.703862 5.446395 6.962306 19 O 3.869446 2.720711 2.720657 4.387789 5.322518 11 12 13 14 15 11 H 0.000000 12 H 2.487135 0.000000 13 H 5.412315 3.476349 0.000000 14 H 5.991581 5.039481 2.660347 0.000000 15 H 4.814723 2.635695 1.743609 3.905873 0.000000 16 H 5.880806 5.470165 3.905881 1.743605 4.591774 17 S 5.561240 4.267141 2.442245 2.442224 2.493489 18 O 6.962415 5.446644 2.884101 2.884037 3.196051 19 O 5.322682 4.388123 3.641204 3.641171 3.052539 16 17 18 19 16 H 0.000000 17 S 2.493453 0.000000 18 O 3.195929 1.442490 0.000000 19 O 3.052478 1.445964 2.448316 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591160 0.7468305 0.6798833 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6406926333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000113 0.000000 0.000627 Rot= 1.000000 0.000000 0.000120 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801400430691E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-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=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.45D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.83D-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 0.002043973 0.000172634 0.005486943 2 6 0.002041124 -0.000180080 0.005484883 3 6 0.000405047 -0.000308316 -0.000060235 4 6 -0.001013588 0.000066138 -0.003472730 5 6 -0.001010762 -0.000063015 -0.003472911 6 6 0.000411035 0.000306459 -0.000058275 7 6 0.001182062 0.002924580 0.006502967 8 6 0.001179152 -0.002932069 0.006497676 9 1 -0.000028416 -0.000021740 -0.000138540 10 1 -0.000204148 0.000013262 -0.000539958 11 1 -0.000203753 -0.000012642 -0.000540058 12 1 -0.000027518 0.000021633 -0.000138249 13 1 -0.000136808 0.001106472 0.000629421 14 1 -0.000136986 -0.001106925 0.000628512 15 1 0.000048865 -0.000075677 0.001313141 16 1 0.000048719 0.000074652 0.001312765 17 16 -0.000216571 0.000003402 -0.008119046 18 8 -0.001131389 0.000006608 -0.006445096 19 8 -0.003250038 0.000004623 -0.004871209 ------------------------------------------------------------------- Cartesian Forces: Max 0.008119046 RMS 0.002478952 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 = 0.000000053 at pt 73 Maximum DWI gradient std dev = 0.005018639 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 = 0.24397 NET REACTION COORDINATE UP TO THIS POINT = 5.37175 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695116 0.712522 -0.544980 2 6 0 -0.695026 -0.712262 -0.545292 3 6 0 -1.817660 -1.414469 -0.117714 4 6 0 -2.915711 -0.698350 0.383999 5 6 0 -2.915835 0.697878 0.384237 6 6 0 -1.817894 1.414375 -0.117184 7 6 0 0.680967 1.275316 -0.712023 8 6 0 0.681093 -1.274853 -0.712673 9 1 0 -1.824863 -2.502414 -0.115965 10 1 0 -3.766636 -1.241753 0.793619 11 1 0 -3.766870 1.240983 0.794024 12 1 0 -1.825292 2.502318 -0.115031 13 1 0 0.985979 1.356243 -1.772061 14 1 0 0.986084 -1.355200 -1.772762 15 1 0 0.793047 2.295987 -0.315634 16 1 0 0.793280 -2.295726 -0.316828 17 16 0 1.621607 0.000035 0.157557 18 8 0 3.011059 0.000147 -0.228359 19 8 0 1.351640 -0.000362 1.577841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424783 0.000000 3 C 2.442693 1.391484 0.000000 4 C 2.790090 2.407326 1.403658 0.000000 5 C 2.407333 2.790074 2.433095 1.396228 0.000000 6 C 1.391488 2.442682 2.828844 2.433104 1.403662 7 C 1.496076 2.423142 3.719043 4.246494 3.804235 8 C 2.423165 1.496071 2.572399 3.804213 4.246501 9 H 3.434559 2.159977 1.087971 2.166693 3.417937 10 H 3.878823 3.392320 2.158440 1.089564 2.157226 11 H 3.392326 3.878810 3.417910 2.157222 1.089564 12 H 2.159983 3.434552 3.916795 3.417941 2.166693 13 H 2.178574 2.934187 4.274822 4.908476 4.506353 14 H 2.934170 2.178573 3.256329 4.506337 4.908436 15 H 2.185084 3.364025 4.541195 4.817720 4.098730 16 H 3.364064 2.185088 2.762837 4.098704 4.817748 17 S 2.523569 2.523520 3.728962 4.596332 4.596385 18 O 3.787276 3.787220 5.032883 5.999123 5.999181 19 O 3.033774 3.033701 3.862522 4.485837 4.485931 6 7 8 9 10 6 C 0.000000 7 C 2.572446 0.000000 8 C 3.719071 2.550169 0.000000 9 H 3.916796 4.572276 2.853556 0.000000 10 H 3.417920 5.327641 4.695988 2.487386 0.000000 11 H 2.158442 4.696021 5.327658 4.314220 2.482736 12 H 1.087970 2.853641 4.572326 5.004732 4.314224 13 H 3.256333 1.106012 2.852705 5.052992 5.993300 14 H 4.274784 2.852696 1.106013 3.458685 5.402549 15 H 2.762904 1.100662 3.594589 5.469733 5.876798 16 H 4.541249 3.594598 1.100664 2.633959 4.810071 17 S 3.729076 1.807572 1.807542 4.267930 5.565948 18 O 5.033010 2.699873 2.699801 5.446245 6.965910 19 O 3.862712 2.705667 2.705627 4.383996 5.324736 11 12 13 14 15 11 H 0.000000 12 H 2.487383 0.000000 13 H 5.402560 3.458682 0.000000 14 H 5.993257 5.052955 2.711443 0.000000 15 H 4.810117 2.634107 1.743995 3.935943 0.000000 16 H 5.876842 5.469814 3.935952 1.743992 4.591714 17 S 5.566034 4.268119 2.442693 2.442680 2.486326 18 O 6.966008 5.446466 2.884954 2.884904 3.193442 19 O 5.324891 4.384304 3.632620 3.632597 3.028282 16 17 18 19 16 H 0.000000 17 S 2.486300 0.000000 18 O 3.193338 1.442050 0.000000 19 O 3.028240 1.445714 2.452759 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3680384 0.7482804 0.6793583 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7797934074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000194 0.000000 0.000597 Rot= 1.000000 0.000000 0.000127 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.813957445987E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=9.63D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001565500 0.000127131 0.004697429 2 6 0.001563413 -0.000133556 0.004696082 3 6 0.000193094 -0.000193392 0.000146646 4 6 -0.001257339 0.000043071 -0.003347184 5 6 -0.001254847 -0.000040072 -0.003346920 6 6 0.000198212 0.000191825 0.000148683 7 6 0.000656437 0.002689263 0.005438873 8 6 0.000655006 -0.002694980 0.005435409 9 1 -0.000023044 -0.000012961 -0.000078813 10 1 -0.000221488 0.000013006 -0.000536817 11 1 -0.000221127 -0.000012436 -0.000536830 12 1 -0.000022245 0.000012871 -0.000078504 13 1 -0.000144683 0.000937457 0.000556598 14 1 -0.000144747 -0.000937793 0.000555885 15 1 -0.000008398 -0.000067431 0.001087539 16 1 -0.000008431 0.000066582 0.001087285 17 16 0.001124587 0.000001796 -0.006082013 18 8 -0.000556528 0.000005898 -0.006219937 19 8 -0.002093370 0.000003721 -0.003623409 ------------------------------------------------------------------- Cartesian Forces: Max 0.006219937 RMS 0.002092311 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 = 0.000000101 at pt 70 Maximum DWI gradient std dev = 0.005772497 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 = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 5.61580 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691807 0.712743 -0.534372 2 6 0 -0.691721 -0.712498 -0.534687 3 6 0 -1.817443 -1.414864 -0.117184 4 6 0 -2.919083 -0.698230 0.375978 5 6 0 -2.919202 0.697764 0.376217 6 6 0 -1.817665 1.414767 -0.116650 7 6 0 0.682119 1.281213 -0.699671 8 6 0 0.682242 -1.280763 -0.700328 9 1 0 -1.825525 -2.502790 -0.117462 10 1 0 -3.773561 -1.241531 0.778313 11 1 0 -3.773785 1.240776 0.778719 12 1 0 -1.825933 2.502691 -0.116519 13 1 0 0.982411 1.381087 -1.759128 14 1 0 0.982515 -1.380051 -1.759846 15 1 0 0.792519 2.295941 -0.286106 16 1 0 0.792751 -2.295702 -0.287307 17 16 0 1.623024 0.000036 0.152736 18 8 0 3.010397 0.000157 -0.239458 19 8 0 1.348971 -0.000356 1.572136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425241 0.000000 3 C 2.442911 1.390998 0.000000 4 C 2.789326 2.406378 1.403704 0.000000 5 C 2.406384 2.789311 2.433211 1.395994 0.000000 6 C 1.391002 2.442900 2.829631 2.433220 1.403707 7 C 1.496046 2.426837 3.722355 4.247807 3.803611 8 C 2.426854 1.496040 2.570304 3.803593 4.247813 9 H 3.434936 2.159800 1.087956 2.166976 3.418098 10 H 3.878084 3.391398 2.158323 1.089579 2.156960 11 H 3.391404 3.878071 3.417945 2.156957 1.089579 12 H 2.159805 3.434929 3.917564 3.418102 2.166976 13 H 2.179384 2.947045 4.283982 4.909571 4.499912 14 H 2.947020 2.179382 3.246430 4.499898 4.909529 15 H 2.184348 3.363846 4.539880 4.814499 4.095084 16 H 3.363881 2.184351 2.760060 4.095067 4.814530 17 S 2.517640 2.517597 3.729827 4.600885 4.600933 18 O 3.781676 3.781629 5.032422 6.002103 6.002154 19 O 3.018387 3.018323 3.857566 4.487104 4.487192 6 7 8 9 10 6 C 0.000000 7 C 2.570344 0.000000 8 C 3.722378 2.561976 0.000000 9 H 3.917565 4.576671 2.849909 0.000000 10 H 3.417953 5.329329 4.694901 2.487575 0.000000 11 H 2.158325 4.694928 5.329345 4.314295 2.482307 12 H 1.087955 2.849982 4.576713 5.005481 4.314299 13 H 3.246428 1.105712 2.880383 5.065972 5.994664 14 H 4.283936 2.880371 1.105713 3.441374 5.392745 15 H 2.760117 1.101316 3.602298 5.469041 5.873311 16 H 4.539932 3.602305 1.101317 2.631939 4.806041 17 S 3.729929 1.803695 1.803672 4.269618 5.572787 18 O 5.032533 2.696995 2.696936 5.446630 6.971351 19 O 3.857740 2.692251 2.692223 4.381135 5.330197 11 12 13 14 15 11 H 0.000000 12 H 2.487571 0.000000 13 H 5.392750 3.441359 0.000000 14 H 5.994618 5.065925 2.761139 0.000000 15 H 4.806075 2.632071 1.744365 3.964963 0.000000 16 H 5.873359 5.469118 3.964973 1.744362 4.591644 17 S 5.572866 4.269787 2.443954 2.443945 2.480625 18 O 6.971439 5.446823 2.886017 2.885978 3.192458 19 O 5.330342 4.381417 3.624924 3.624908 3.005941 16 17 18 19 16 H 0.000000 17 S 2.480606 0.000000 18 O 3.192368 1.441743 0.000000 19 O 3.005916 1.445615 2.458091 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3762951 0.7491997 0.6784670 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8745408347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000256 0.000000 0.000566 Rot= 1.000000 0.000000 0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824718794615E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001139066 0.000094174 0.004012426 2 6 0.001137599 -0.000099594 0.004011612 3 6 -0.000011091 -0.000101914 0.000273976 4 6 -0.001468060 0.000028852 -0.003212795 5 6 -0.001465920 -0.000026071 -0.003212140 6 6 -0.000006861 0.000100649 0.000275993 7 6 0.000354505 0.002244527 0.004611451 8 6 0.000353908 -0.002249135 0.004609358 9 1 -0.000021307 -0.000006623 -0.000028062 10 1 -0.000229633 0.000011811 -0.000522740 11 1 -0.000229312 -0.000011296 -0.000522667 12 1 -0.000020626 0.000006544 -0.000027753 13 1 -0.000141049 0.000766189 0.000490117 14 1 -0.000141045 -0.000766482 0.000489582 15 1 -0.000029548 -0.000069856 0.000893751 16 1 -0.000029531 0.000069157 0.000893618 17 16 0.001867603 0.000001022 -0.004557220 18 8 -0.000215983 0.000005138 -0.005855723 19 8 -0.000842715 0.000002908 -0.002622785 ------------------------------------------------------------------- Cartesian Forces: Max 0.005855723 RMS 0.001791396 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 = 0.000000103 at pt 46 Maximum DWI gradient std dev = 0.006347980 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 = 0.24404 NET REACTION COORDINATE UP TO THIS POINT = 5.85984 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689084 0.712921 -0.523861 2 6 0 -0.689001 -0.712690 -0.524178 3 6 0 -1.817732 -1.415108 -0.116317 4 6 0 -2.923506 -0.698120 0.367078 5 6 0 -2.923620 0.697662 0.367319 6 6 0 -1.817943 1.415008 -0.115777 7 6 0 0.682781 1.286719 -0.687489 8 6 0 0.682904 -1.286281 -0.688150 9 1 0 -1.826287 -2.503024 -0.117729 10 1 0 -3.781838 -1.241360 0.761237 11 1 0 -3.782052 1.240621 0.761646 12 1 0 -1.826673 2.502923 -0.116775 13 1 0 0.978444 1.404328 -1.746123 14 1 0 0.978548 -1.403300 -1.746855 15 1 0 0.791513 2.295609 -0.257973 16 1 0 0.791746 -2.295391 -0.259178 17 16 0 1.625231 0.000037 0.148576 18 8 0 3.010172 0.000167 -0.251456 19 8 0 1.348530 -0.000350 1.567454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425611 0.000000 3 C 2.443041 1.390602 0.000000 4 C 2.788809 2.405736 1.403738 0.000000 5 C 2.405741 2.788796 2.433247 1.395783 0.000000 6 C 1.390605 2.443031 2.830116 2.433255 1.403740 7 C 1.496004 2.430245 3.725408 4.249353 3.803384 8 C 2.430257 1.496000 2.568417 3.803371 4.249360 9 H 3.435183 2.159610 1.087951 2.167165 3.418158 10 H 3.877605 3.390785 2.158240 1.089589 2.156737 11 H 3.390789 3.877594 3.417934 2.156735 1.089589 12 H 2.159614 3.435177 3.918041 3.418162 2.167165 13 H 2.180049 2.958933 4.292328 4.910308 4.493564 14 H 2.958902 2.180046 3.236970 4.493553 4.910264 15 H 2.183521 3.363428 4.538462 4.811909 4.092265 16 H 3.363459 2.183525 2.757659 4.092258 4.811945 17 S 2.513251 2.513215 3.731863 4.607188 4.607231 18 O 3.777131 3.777092 5.032884 6.006557 6.006602 19 O 3.005699 3.005642 3.855105 4.492001 4.492083 6 7 8 9 10 6 C 0.000000 7 C 2.568450 0.000000 8 C 3.725427 2.572999 0.000000 9 H 3.918041 4.580633 2.846380 0.000000 10 H 3.417941 5.331304 4.694322 2.487681 0.000000 11 H 2.158241 4.694342 5.331320 4.314302 2.481981 12 H 1.087950 2.846441 4.580667 5.005947 4.314305 13 H 3.236962 1.105420 2.906204 5.077951 5.995565 14 H 4.292277 2.906189 1.105421 3.424989 5.383124 15 H 2.757705 1.101892 3.609263 5.468036 5.870645 16 H 4.538514 3.609271 1.101893 2.630060 4.803114 17 S 3.731954 1.800769 1.800752 4.271910 5.581471 18 O 5.032980 2.694827 2.694778 5.447494 6.978419 19 O 3.855263 2.680398 2.680378 4.379803 5.339547 11 12 13 14 15 11 H 0.000000 12 H 2.487677 0.000000 13 H 5.383125 3.424962 0.000000 14 H 5.995516 5.077894 2.807628 0.000000 15 H 4.803136 2.630174 1.744682 3.991701 0.000000 16 H 5.870698 5.468109 3.991714 1.744679 4.591000 17 S 5.581543 4.272060 2.445455 2.445448 2.475888 18 O 6.978497 5.447660 2.886800 2.886769 3.192420 19 O 5.339682 4.380059 3.617993 3.617983 2.985612 16 17 18 19 16 H 0.000000 17 S 2.475874 0.000000 18 O 3.192344 1.441557 0.000000 19 O 2.985600 1.445606 2.463633 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842192 0.7495504 0.6772242 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9296641007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000306 0.000000 0.000527 Rot= 1.000000 0.000000 0.000138 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.834012197663E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.33D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000780160 0.000070612 0.003446584 2 6 0.000779138 -0.000075111 0.003446114 3 6 -0.000194954 -0.000035552 0.000334165 4 6 -0.001621866 0.000019244 -0.003077278 5 6 -0.001620056 -0.000016721 -0.003076336 6 6 -0.000191538 0.000034552 0.000336097 7 6 0.000164895 0.001766828 0.003943051 8 6 0.000164711 -0.001770683 0.003941961 9 1 -0.000023474 -0.000002174 0.000008293 10 1 -0.000230258 0.000010613 -0.000502889 11 1 -0.000229977 -0.000010167 -0.000502750 12 1 -0.000022911 0.000002107 0.000008587 13 1 -0.000132164 0.000609417 0.000427406 14 1 -0.000132127 -0.000609708 0.000427029 15 1 -0.000033920 -0.000071673 0.000730429 16 1 -0.000033891 0.000071108 0.000730403 17 16 0.002234818 0.000000699 -0.003384338 18 8 -0.000039321 0.000004393 -0.005432138 19 8 0.000382737 0.000002215 -0.001804389 ------------------------------------------------------------------- Cartesian Forces: Max 0.005432138 RMS 0.001561970 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 = 0.000000089 at pt 46 Maximum DWI gradient std dev = 0.006618854 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 = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 6.10382 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687014 0.713061 -0.513519 2 6 0 -0.686934 -0.712842 -0.513837 3 6 0 -1.818597 -1.415220 -0.115231 4 6 0 -2.928942 -0.698019 0.357374 5 6 0 -2.929050 0.697569 0.357619 6 6 0 -1.818798 1.415118 -0.114685 7 6 0 0.683031 1.291554 -0.675573 8 6 0 0.683153 -1.291127 -0.676236 9 1 0 -1.827281 -2.503140 -0.116946 10 1 0 -3.791308 -1.241249 0.742653 11 1 0 -3.791512 1.240525 0.743068 12 1 0 -1.827648 2.503036 -0.115982 13 1 0 0.974193 1.425269 -1.733280 14 1 0 0.974298 -1.424252 -1.734024 15 1 0 0.790313 2.294919 -0.231713 16 1 0 0.790548 -2.294721 -0.232918 17 16 0 1.628036 0.000038 0.145089 18 8 0 3.010210 0.000177 -0.264099 19 8 0 1.350853 -0.000345 1.563909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425903 0.000000 3 C 2.443091 1.390281 0.000000 4 C 2.788520 2.405375 1.403781 0.000000 5 C 2.405379 2.788509 2.433223 1.395588 0.000000 6 C 1.390284 2.443083 2.830338 2.433229 1.403783 7 C 1.495974 2.433221 3.728103 4.251085 3.803608 8 C 2.433229 1.495970 2.566881 3.803598 4.251092 9 H 3.435320 2.159416 1.087955 2.167279 3.418134 10 H 3.877362 3.390445 2.158199 1.089593 2.156560 11 H 3.390449 3.877353 3.417903 2.156558 1.089594 12 H 2.159419 3.435315 3.918267 3.418138 2.167278 13 H 2.180520 2.969496 4.299551 4.910565 4.487395 14 H 2.969460 2.180516 3.228132 4.487387 4.910522 15 H 2.182701 3.362809 4.537082 4.810152 4.090538 16 H 3.362837 2.182706 2.755904 4.090539 4.810191 17 S 2.510304 2.510272 3.734970 4.615019 4.615057 18 O 3.773577 3.773545 5.034172 6.012257 6.012296 19 O 2.996257 2.996207 3.855748 4.501013 4.501087 6 7 8 9 10 6 C 0.000000 7 C 2.566907 0.000000 8 C 3.728118 2.582681 0.000000 9 H 3.918267 4.584040 2.843248 0.000000 10 H 3.417909 5.333494 4.694309 2.487706 0.000000 11 H 2.158199 4.694324 5.333509 4.314262 2.481774 12 H 1.087955 2.843297 4.584068 5.006175 4.314265 13 H 3.228119 1.105170 2.929310 5.088535 5.995879 14 H 4.299496 2.929292 1.105171 3.409954 5.373865 15 H 2.755940 1.102390 3.615081 5.466840 5.868997 16 H 4.537132 3.615089 1.102390 2.628672 4.801557 17 S 3.735050 1.798481 1.798468 4.274784 5.591705 18 O 5.034253 2.693089 2.693050 5.448814 6.986798 19 O 3.855892 2.670256 2.670242 4.380615 5.353141 11 12 13 14 15 11 H 0.000000 12 H 2.487702 0.000000 13 H 5.373861 3.409919 0.000000 14 H 5.995830 5.088472 2.849521 0.000000 15 H 4.801569 2.628769 1.744938 4.015348 0.000000 16 H 5.869054 5.466909 4.015363 1.744935 4.589640 17 S 5.591770 4.274916 2.446849 2.446843 2.471890 18 O 6.986865 5.448955 2.886996 2.886973 3.192935 19 O 5.353266 4.380847 3.611884 3.611878 2.967609 16 17 18 19 16 H 0.000000 17 S 2.471881 0.000000 18 O 3.192872 1.441472 0.000000 19 O 2.967607 1.445642 2.468822 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3918753 0.7493238 0.6756601 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9476383281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000346 0.000000 0.000475 Rot= 1.000000 0.000000 0.000141 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.842163785806E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.12D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.01D-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 0.000492315 0.000053088 0.002996407 2 6 0.000491604 -0.000056786 0.002996134 3 6 -0.000350459 0.000007813 0.000341633 4 6 -0.001712099 0.000011955 -0.002944133 5 6 -0.001710571 -0.000009722 -0.002943018 6 6 -0.000347724 -0.000008591 0.000343448 7 6 0.000031365 0.001343139 0.003401770 8 6 0.000031362 -0.001346428 0.003401398 9 1 -0.000028590 0.000000895 0.000029439 10 1 -0.000225324 0.000009777 -0.000480616 11 1 -0.000225086 -0.000009387 -0.000480430 12 1 -0.000028133 -0.000000955 0.000029717 13 1 -0.000121922 0.000476694 0.000368923 14 1 -0.000121872 -0.000476987 0.000368680 15 1 -0.000032411 -0.000068689 0.000597178 16 1 -0.000032389 0.000068246 0.000597237 17 16 0.002377477 0.000000561 -0.002471244 18 8 0.000029842 0.000003715 -0.005012505 19 8 0.001482616 0.000001662 -0.001140017 ------------------------------------------------------------------- Cartesian Forces: Max 0.005012505 RMS 0.001397382 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 = 0.000000069 at pt 46 Maximum DWI gradient std dev = 0.006471452 at pt 47 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 = 0.24395 NET REACTION COORDINATE UP TO THIS POINT = 6.34777 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685609 0.713164 -0.503434 2 6 0 -0.685531 -0.712957 -0.503752 3 6 0 -1.820047 -1.415234 -0.114072 4 6 0 -2.935215 -0.697926 0.347045 5 6 0 -2.935318 0.697484 0.347294 6 6 0 -1.820240 1.415129 -0.113520 7 6 0 0.682903 1.295602 -0.664062 8 6 0 0.683026 -1.295187 -0.664725 9 1 0 -1.828624 -2.503165 -0.115465 10 1 0 -3.801675 -1.241190 0.722979 11 1 0 -3.801869 1.240481 0.723403 12 1 0 -1.828973 2.503059 -0.114490 13 1 0 0.969752 1.443512 -1.720861 14 1 0 0.969859 -1.442506 -1.721613 15 1 0 0.789047 2.293930 -0.207703 16 1 0 0.789282 -2.293749 -0.208906 17 16 0 1.631250 0.000038 0.142289 18 8 0 3.010353 0.000186 -0.277105 19 8 0 1.356143 -0.000342 1.561561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426121 0.000000 3 C 2.443078 1.390025 0.000000 4 C 2.788408 2.405236 1.403837 0.000000 5 C 2.405239 2.788398 2.433159 1.395410 0.000000 6 C 1.390027 2.443071 2.830362 2.433165 1.403839 7 C 1.495948 2.435697 3.730399 4.252913 3.804223 8 C 2.435702 1.495945 2.565736 3.804217 4.252920 9 H 3.435371 2.159230 1.087966 2.167336 3.418051 10 H 3.877300 3.390318 2.158193 1.089594 2.156425 11 H 3.390320 3.877292 3.417866 2.156422 1.089594 12 H 2.159232 3.435367 3.918303 3.418054 2.167336 13 H 2.180770 2.978536 4.305482 4.910271 4.481450 14 H 2.978497 2.180766 3.220016 4.481445 4.910228 15 H 2.181946 3.362052 4.535861 4.809270 4.089934 16 H 3.362079 2.181951 2.754883 4.089940 4.809312 17 S 2.508653 2.508626 3.739006 4.624033 4.624067 18 O 3.770902 3.770876 5.036145 6.018862 6.018896 19 O 2.990325 2.990280 3.859773 4.514136 4.514205 6 7 8 9 10 6 C 0.000000 7 C 2.565756 0.000000 8 C 3.730412 2.590788 0.000000 9 H 3.918303 4.586868 2.840648 0.000000 10 H 3.417871 5.335788 4.694803 2.487670 0.000000 11 H 2.158193 4.694814 5.335803 4.314196 2.481671 12 H 1.087966 2.840687 4.586890 5.006224 4.314198 13 H 3.220001 1.104982 2.949255 5.097496 5.995539 14 H 4.305425 2.949236 1.104983 3.396500 5.365081 15 H 2.754912 1.102809 3.619650 5.465604 5.868387 16 H 4.535909 3.619658 1.102809 2.627931 4.801373 17 S 3.739077 1.796677 1.796666 4.278223 5.603081 18 O 5.036214 2.691628 2.691597 5.450559 6.996064 19 O 3.859904 2.661976 2.661966 4.383980 5.370848 11 12 13 14 15 11 H 0.000000 12 H 2.487667 0.000000 13 H 5.365073 3.396458 0.000000 14 H 5.995491 5.097429 2.886018 0.000000 15 H 4.801377 2.628013 1.745140 4.035538 0.000000 16 H 5.868446 5.465669 4.035554 1.745138 4.587679 17 S 5.603140 4.278339 2.447963 2.447958 2.468550 18 O 6.996122 5.450678 2.886465 2.886448 3.193788 19 O 5.370963 4.384190 3.606704 3.606700 2.952215 16 17 18 19 16 H 0.000000 17 S 2.468543 0.000000 18 O 3.193735 1.441463 0.000000 19 O 2.952220 1.445690 2.473278 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3991773 0.7485598 0.6738307 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9314548319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000378 0.000000 0.000410 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849482052781E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.47D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000271491 0.000039449 0.002646948 2 6 0.000270979 -0.000042480 0.002646770 3 6 -0.000473751 0.000032927 0.000312302 4 6 -0.001745907 0.000006156 -0.002815483 5 6 -0.001744627 -0.000004204 -0.002814310 6 6 -0.000471558 -0.000033528 0.000314000 7 6 -0.000068202 0.001003326 0.002975838 8 6 -0.000068143 -0.001006161 0.002975951 9 1 -0.000035075 0.000002886 0.000038034 10 1 -0.000216933 0.000009220 -0.000457667 11 1 -0.000216737 -0.000008879 -0.000457463 12 1 -0.000034709 -0.000002941 0.000038290 13 1 -0.000112064 0.000371387 0.000317286 14 1 -0.000112013 -0.000371686 0.000317150 15 1 -0.000029812 -0.000061747 0.000493093 16 1 -0.000029806 0.000061406 0.000493214 17 16 0.002393753 0.000000492 -0.001765399 18 8 0.000032725 0.000003125 -0.004638282 19 8 0.002390390 0.000001251 -0.000620272 ------------------------------------------------------------------- Cartesian Forces: Max 0.004638282 RMS 0.001287344 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 = 0.000000048 at pt 46 Maximum DWI gradient std dev = 0.005933261 at pt 47 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 = 0.24397 NET REACTION COORDINATE UP TO THIS POINT = 6.59174 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684817 0.713232 -0.493683 2 6 0 -0.684741 -0.713036 -0.494002 3 6 0 -1.822029 -1.415182 -0.112978 4 6 0 -2.942071 -0.697844 0.336324 5 6 0 -2.942170 0.697409 0.336578 6 6 0 -1.822214 1.415075 -0.112419 7 6 0 0.682437 1.298879 -0.653043 8 6 0 0.682560 -1.298474 -0.653706 9 1 0 -1.830370 -2.503130 -0.113679 10 1 0 -3.812571 -1.241169 0.702705 11 1 0 -3.812756 1.240475 0.703138 12 1 0 -1.830704 2.503021 -0.112692 13 1 0 0.965215 1.459039 -1.709030 14 1 0 0.965324 -1.458046 -1.709786 15 1 0 0.787755 2.292743 -0.186034 16 1 0 0.787990 -2.292577 -0.187230 17 16 0 1.634702 0.000039 0.140145 18 8 0 3.010468 0.000195 -0.290224 19 8 0 1.364215 -0.000338 1.560346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426269 0.000000 3 C 2.443017 1.389824 0.000000 4 C 2.788413 2.405247 1.403902 0.000000 5 C 2.405249 2.788405 2.433075 1.395253 0.000000 6 C 1.389826 2.443012 2.830257 2.433080 1.403903 7 C 1.495915 2.437678 3.732311 4.254740 3.805114 8 C 2.437681 1.495913 2.564951 3.805111 4.254748 9 H 3.435357 2.159062 1.087980 2.167357 3.417934 10 H 3.877354 3.390333 2.158212 1.089590 2.156324 11 H 3.390334 3.877348 3.417829 2.156322 1.089590 12 H 2.159064 3.435354 3.918213 3.417937 2.167357 13 H 2.180803 2.986061 4.310134 4.909430 4.475740 14 H 2.986021 2.180799 3.212627 4.475736 4.909389 15 H 2.181277 3.361220 4.534867 4.809165 4.090300 16 H 3.361244 2.181283 2.754548 4.090310 4.809208 17 S 2.508097 2.508074 3.743783 4.633830 4.633861 18 O 3.768946 3.768925 5.038624 6.025989 6.026018 19 O 2.987767 2.987726 3.867033 4.530877 4.530939 6 7 8 9 10 6 C 0.000000 7 C 2.564966 0.000000 8 C 3.732322 2.597353 0.000000 9 H 3.918213 4.589160 2.838599 0.000000 10 H 3.417833 5.338071 4.695672 2.487599 0.000000 11 H 2.158212 4.695679 5.338085 4.314118 2.481644 12 H 1.087980 2.838629 4.589179 5.006151 4.314120 13 H 3.212609 1.104863 2.966055 5.104824 5.994567 14 H 4.310078 2.966035 1.104864 3.384622 5.356812 15 H 2.754570 1.103157 3.623069 5.464450 5.868679 16 H 4.534914 3.623076 1.103157 2.627842 4.802354 17 S 3.743846 1.795255 1.795247 4.282173 5.615145 18 O 5.038682 2.690343 2.690319 5.452662 7.005766 19 O 3.867152 2.655538 2.655530 4.389955 5.392061 11 12 13 14 15 11 H 0.000000 12 H 2.487596 0.000000 13 H 5.356802 3.384576 0.000000 14 H 5.994520 5.104756 2.917085 0.000000 15 H 4.802353 2.627912 1.745300 4.052378 0.000000 16 H 5.868737 5.464511 4.052395 1.745298 4.585320 17 S 5.615197 4.282276 2.448743 2.448739 2.465807 18 O 7.005816 5.452762 2.885186 2.885175 3.194854 19 O 5.392166 4.390145 3.602472 3.602470 2.939451 16 17 18 19 16 H 0.000000 17 S 2.465803 0.000000 18 O 3.194811 1.441510 0.000000 19 O 2.939458 1.445730 2.476845 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060212 0.7473459 0.6718098 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8861223705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000400 0.000000 0.000342 Rot= 1.000000 0.000000 0.000141 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856222787439E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.67D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108694 0.000028674 0.002378034 2 6 0.000108309 -0.000031174 0.002377904 3 6 -0.000564948 0.000045587 0.000261742 4 6 -0.001737390 0.000001767 -0.002693179 5 6 -0.001736317 -0.000000062 -0.002692016 6 6 -0.000563182 -0.000046059 0.000263319 7 6 -0.000141759 0.000747709 0.002653206 8 6 -0.000141700 -0.000750175 0.002653629 9 1 -0.000041449 0.000004013 0.000038183 10 1 -0.000206900 0.000008740 -0.000435001 11 1 -0.000206738 -0.000008442 -0.000434794 12 1 -0.000041156 -0.000004058 0.000038419 13 1 -0.000103208 0.000292225 0.000275108 14 1 -0.000103159 -0.000292517 0.000275047 15 1 -0.000027789 -0.000053665 0.000415221 16 1 -0.000027797 0.000053402 0.000415378 17 16 0.002344745 0.000000438 -0.001228632 18 8 -0.000001675 0.000002633 -0.004327337 19 8 0.003083419 0.000000966 -0.000234231 ------------------------------------------------------------------- Cartesian Forces: Max 0.004327337 RMS 0.001216492 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 = 0.000000033 at pt 35 Maximum DWI gradient std dev = 0.005223084 at pt 47 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 = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 6.83578 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684541 0.713270 -0.484304 2 6 0 -0.684466 -0.713084 -0.484623 3 6 0 -1.824447 -1.415092 -0.112046 4 6 0 -2.949258 -0.697774 0.325424 5 6 0 -2.949353 0.697345 0.325682 6 6 0 -1.824625 1.414983 -0.111481 7 6 0 0.681691 1.301491 -0.642510 8 6 0 0.681814 -1.301096 -0.643170 9 1 0 -1.832510 -2.503057 -0.111907 10 1 0 -3.823662 -1.241175 0.682256 11 1 0 -3.823838 1.240493 0.682699 12 1 0 -1.832830 2.502947 -0.110909 13 1 0 0.960671 1.472172 -1.697801 14 1 0 0.960783 -1.471191 -1.698559 15 1 0 0.786438 2.291444 -0.166473 16 1 0 0.786673 -2.291291 -0.167662 17 16 0 1.638263 0.000040 0.138581 18 8 0 3.010462 0.000202 -0.303303 19 8 0 1.374618 -0.000336 1.560092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426354 0.000000 3 C 2.442926 1.389671 0.000000 4 C 2.788485 2.405348 1.403968 0.000000 5 C 2.405349 2.788480 2.432984 1.395118 0.000000 6 C 1.389672 2.442922 2.830075 2.432987 1.403969 7 C 1.495868 2.439226 3.733891 4.256495 3.806162 8 C 2.439228 1.495866 2.564455 3.806161 4.256503 9 H 3.435299 2.158918 1.087995 2.167357 3.417806 10 H 3.877473 3.390433 2.158246 1.089585 2.156251 11 H 3.390435 3.877469 3.417794 2.156249 1.089585 12 H 2.158920 3.435296 3.918048 3.417808 2.167356 13 H 2.180648 2.992259 4.313675 4.908120 4.470249 14 H 2.992220 2.180644 3.205881 4.470246 4.908081 15 H 2.180694 3.360352 4.534103 4.809658 4.091394 16 H 3.360375 2.180699 2.754771 4.091407 4.809701 17 S 2.508406 2.508386 3.749103 4.644051 4.644078 18 O 3.767529 3.767512 5.041427 6.033302 6.033327 19 O 2.988130 2.988093 3.877061 4.550465 4.550522 6 7 8 9 10 6 C 0.000000 7 C 2.564467 0.000000 8 C 3.733901 2.602587 0.000000 9 H 3.918049 4.591006 2.837037 0.000000 10 H 3.417798 5.340258 4.696771 2.487514 0.000000 11 H 2.158245 4.696775 5.340272 4.314041 2.481667 12 H 1.087995 2.837061 4.591022 5.006005 4.314043 13 H 3.205862 1.104808 2.980104 5.110711 5.993059 14 H 4.313620 2.980084 1.104808 3.374122 5.349028 15 H 2.754788 1.103445 3.625539 5.463434 5.869647 16 H 4.534148 3.625546 1.103444 2.628321 4.804195 17 S 3.749159 1.794132 1.794125 4.286550 5.627506 18 O 5.041475 2.689162 2.689143 5.455027 7.015525 19 O 3.877169 2.650727 2.650720 4.398280 5.415938 11 12 13 14 15 11 H 0.000000 12 H 2.487512 0.000000 13 H 5.349017 3.374073 0.000000 14 H 5.993014 5.110644 2.943363 0.000000 15 H 4.804189 2.628381 1.745431 4.066339 0.000000 16 H 5.869703 5.463491 4.066356 1.745430 4.582735 17 S 5.627552 4.286640 2.449204 2.449201 2.463575 18 O 7.015567 5.455111 2.883221 2.883215 3.196060 19 O 5.416034 4.398453 3.599096 3.599095 2.929034 16 17 18 19 16 H 0.000000 17 S 2.463572 0.000000 18 O 3.196025 1.441593 0.000000 19 O 2.929042 1.445753 2.479562 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4123614 0.7457924 0.6696704 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8180267057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000413 0.000000 0.000280 Rot= 1.000000 0.000000 0.000139 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862568124843E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007432 0.000020181 0.002169435 2 6 -0.000007731 -0.000022269 0.002169329 3 6 -0.000627564 0.000050966 0.000202806 4 6 -0.001700778 -0.000001471 -0.002578687 5 6 -0.001699873 0.000002970 -0.002577579 6 6 -0.000626124 -0.000051338 0.000204270 7 6 -0.000194046 0.000563782 0.002416212 8 6 -0.000193998 -0.000565955 0.002416814 9 1 -0.000046802 0.000004522 0.000033672 10 1 -0.000196391 0.000008222 -0.000413286 11 1 -0.000196259 -0.000007959 -0.000413087 12 1 -0.000046565 -0.000004561 0.000033892 13 1 -0.000095475 0.000235097 0.000243155 14 1 -0.000095431 -0.000235378 0.000243142 15 1 -0.000026676 -0.000046651 0.000358864 16 1 -0.000026694 0.000046443 0.000359038 17 16 0.002266081 0.000000386 -0.000827815 18 8 -0.000054833 0.000002231 -0.004078556 19 8 0.003576592 0.000000784 0.000038379 ------------------------------------------------------------------- Cartesian Forces: Max 0.004078556 RMS 0.001169369 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 = 0.000000021 at pt 35 Maximum DWI gradient std dev = 0.004582486 at pt 47 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 = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 7.07992 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684670 0.713283 -0.475289 2 6 0 -0.684596 -0.713104 -0.475609 3 6 0 -1.827197 -1.414982 -0.111327 4 6 0 -2.956582 -0.697714 0.314491 5 6 0 -2.956674 0.697292 0.314754 6 6 0 -1.827369 1.414871 -0.110756 7 6 0 0.680726 1.303580 -0.632379 8 6 0 0.680849 -1.303194 -0.633036 9 1 0 -1.834990 -2.502964 -0.110345 10 1 0 -3.834709 -1.241195 0.661913 11 1 0 -3.834879 1.240525 0.662365 12 1 0 -1.835299 2.502851 -0.109336 13 1 0 0.956186 1.483401 -1.687074 14 1 0 0.956300 -1.482434 -1.687833 15 1 0 0.785081 2.290083 -0.148599 16 1 0 0.785316 -2.289941 -0.149778 17 16 0 1.641849 0.000040 0.137496 18 8 0 3.010277 0.000209 -0.316275 19 8 0 1.386827 -0.000333 1.560582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426387 0.000000 3 C 2.442816 1.389558 0.000000 4 C 2.788593 2.405498 1.404032 0.000000 5 C 2.405499 2.788589 2.432892 1.395006 0.000000 6 C 1.389559 2.442812 2.829854 2.432895 1.404033 7 C 1.495806 2.440430 3.735205 4.258140 3.807272 8 C 2.440431 1.495804 2.564171 3.807272 4.258148 9 H 3.435209 2.158801 1.088010 2.167344 3.417677 10 H 3.877623 3.390583 2.158288 1.089578 2.156200 11 H 3.390584 3.877620 3.417763 2.156199 1.089578 12 H 2.158802 3.435207 3.917842 3.417678 2.167343 13 H 2.180346 2.997407 4.316344 4.906453 4.464947 14 H 2.997368 2.180343 3.199653 4.464945 4.906416 15 H 2.180182 3.359468 4.533530 4.810555 4.092971 16 H 3.359489 2.180187 2.755404 4.092986 4.810596 17 S 2.509364 2.509346 3.754794 4.654434 4.654459 18 O 3.766483 3.766469 5.044395 6.040561 6.040581 19 O 2.990839 2.990804 3.889275 4.572121 4.572173 6 7 8 9 10 6 C 0.000000 7 C 2.564180 0.000000 8 C 3.735213 2.606774 0.000000 9 H 3.917842 4.592508 2.835860 0.000000 10 H 3.417766 5.342306 4.697979 2.487431 0.000000 11 H 2.158288 4.697981 5.342319 4.313970 2.481720 12 H 1.088010 2.835879 4.592521 5.005815 4.313971 13 H 3.199633 1.104806 2.991976 5.115451 5.991147 14 H 4.316291 2.991957 1.104807 3.364707 5.341654 15 H 2.755418 1.103685 3.627283 5.462558 5.871058 16 H 4.533572 3.627290 1.103685 2.629247 4.806593 17 S 3.754843 1.793231 1.793226 4.291254 5.639891 18 O 5.044436 2.688030 2.688016 5.457554 7.025082 19 O 3.889374 2.647233 2.647227 4.408544 5.441671 11 12 13 14 15 11 H 0.000000 12 H 2.487430 0.000000 13 H 5.341643 3.364658 0.000000 14 H 5.991104 5.115387 2.965836 0.000000 15 H 4.806586 2.629298 1.745542 4.078045 0.000000 16 H 5.871112 5.462611 4.078061 1.745541 4.580024 17 S 5.639932 4.291334 2.449397 2.449395 2.461747 18 O 7.025118 5.457624 2.880667 2.880664 3.197364 19 O 5.441758 4.408702 3.596413 3.596412 2.920514 16 17 18 19 16 H 0.000000 17 S 2.461745 0.000000 18 O 3.197336 1.441702 0.000000 19 O 2.920522 1.445756 2.481569 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182145 0.7440036 0.6674702 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7334431004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000418 0.000000 0.000231 Rot= 1.000000 0.000000 0.000136 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868631537971E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.19D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-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 -0.000088223 0.000013602 0.002004417 2 6 -0.000088470 -0.000015380 0.002004322 3 6 -0.000666714 0.000052651 0.000144054 4 6 -0.001647153 -0.000003815 -0.002472680 5 6 -0.001646389 0.000005150 -0.002471643 6 6 -0.000665529 -0.000052948 0.000145412 7 6 -0.000229556 0.000435384 0.002244844 8 6 -0.000229530 -0.000437323 0.002245526 9 1 -0.000050791 0.000004669 0.000027190 10 1 -0.000185940 0.000007672 -0.000392981 11 1 -0.000185829 -0.000007437 -0.000392794 12 1 -0.000050597 -0.000004701 0.000027393 13 1 -0.000088739 0.000195036 0.000220270 14 1 -0.000088698 -0.000195300 0.000220284 15 1 -0.000026332 -0.000041509 0.000318956 16 1 -0.000026356 0.000041337 0.000319134 17 16 0.002176150 0.000000340 -0.000532701 18 8 -0.000116007 0.000001903 -0.003880939 19 8 0.003904702 0.000000672 0.000221935 ------------------------------------------------------------------- Cartesian Forces: Max 0.003904702 RMS 0.001134570 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 47 Maximum DWI gradient std dev = 0.004116059 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 = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 7.32413 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685103 0.713274 -0.466604 2 6 0 -0.685030 -0.713103 -0.466924 3 6 0 -1.830186 -1.414861 -0.110832 4 6 0 -2.963915 -0.697665 0.303604 5 6 0 -2.964003 0.697248 0.303872 6 6 0 -1.830354 1.414749 -0.110255 7 6 0 0.679599 1.305284 -0.622538 8 6 0 0.679722 -1.304906 -0.623192 9 1 0 -1.837744 -2.502857 -0.109086 10 1 0 -3.845571 -1.241226 0.641818 11 1 0 -3.845734 1.240566 0.642280 12 1 0 -1.838043 2.502743 -0.108066 13 1 0 0.951801 1.493233 -1.676703 14 1 0 0.951917 -1.492279 -1.677462 15 1 0 0.783670 2.288680 -0.131951 16 1 0 0.783904 -2.288547 -0.133122 17 16 0 1.645411 0.000041 0.136788 18 8 0 3.009881 0.000215 -0.329138 19 8 0 1.400372 -0.000331 1.561612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426377 0.000000 3 C 2.442693 1.389478 0.000000 4 C 2.788719 2.405674 1.404089 0.000000 5 C 2.405675 2.788715 2.432801 1.394914 0.000000 6 C 1.389479 2.442690 2.829610 2.432804 1.404090 7 C 1.495728 2.441376 3.736316 4.259664 3.808382 8 C 2.441376 1.495727 2.564029 3.808383 4.259671 9 H 3.435098 2.158707 1.088024 2.167323 3.417553 10 H 3.877786 3.390759 2.158334 1.089571 2.156166 11 H 3.390760 3.877784 3.417734 2.156165 1.089571 12 H 2.158708 3.435096 3.917613 3.417554 2.167323 13 H 2.179938 3.001782 4.318380 4.904536 4.459796 14 H 3.001745 2.179934 3.193810 4.459795 4.904502 15 H 2.179723 3.358570 4.533091 4.811690 4.094832 16 H 3.358589 2.179728 2.756319 4.094847 4.811729 17 S 2.510792 2.510776 3.760723 4.664815 4.664837 18 O 3.765668 3.765657 5.047410 6.047614 6.047631 19 O 2.995346 2.995314 3.903136 4.595199 4.595247 6 7 8 9 10 6 C 0.000000 7 C 2.564036 0.000000 8 C 3.736323 2.610191 0.000000 9 H 3.917613 4.593755 2.834965 0.000000 10 H 3.417736 5.344200 4.699211 2.487356 0.000000 11 H 2.158334 4.699212 5.344212 4.313907 2.481792 12 H 1.088024 2.834980 4.593766 5.005600 4.313908 13 H 3.193791 1.104845 3.002248 5.119347 5.988955 14 H 4.318331 3.002230 1.104845 3.356081 5.334602 15 H 2.756329 1.103890 3.628497 5.461791 5.872719 16 H 4.533130 3.628503 1.103890 2.630502 4.809309 17 S 3.760767 1.792492 1.792488 4.296198 5.652140 18 O 5.047444 2.686914 2.686903 5.460152 7.034284 19 O 3.903227 2.644741 2.644734 4.420323 5.468616 11 12 13 14 15 11 H 0.000000 12 H 2.487355 0.000000 13 H 5.334591 3.356033 0.000000 14 H 5.988915 5.119285 2.985512 0.000000 15 H 4.809300 2.630546 1.745641 4.088100 0.000000 16 H 5.872771 5.461840 4.088116 1.745640 4.577228 17 S 5.652177 4.296269 2.449380 2.449378 2.460221 18 O 7.034315 5.460210 2.877625 2.877626 3.198745 19 O 5.468696 4.420468 3.594249 3.594248 2.913426 16 17 18 19 16 H 0.000000 17 S 2.460220 0.000000 18 O 3.198723 1.441827 0.000000 19 O 2.913432 1.445741 2.483033 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236318 0.7420631 0.6652494 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6375900159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000419 0.000000 0.000196 Rot= 1.000000 0.000000 0.000133 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874477354337E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.97D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-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 -0.000143319 0.000008588 0.001870559 2 6 -0.000143522 -0.000010128 0.001870466 3 6 -0.000687677 0.000052688 0.000090155 4 6 -0.001584028 -0.000005544 -0.002375044 5 6 -0.001583383 0.000006748 -0.002374091 6 6 -0.000686685 -0.000052929 0.000091411 7 6 -0.000252484 0.000347484 0.002120889 8 6 -0.000252471 -0.000349234 0.002121590 9 1 -0.000053429 0.000004641 0.000020329 10 1 -0.000175747 0.000007137 -0.000374297 11 1 -0.000175656 -0.000006925 -0.000374126 12 1 -0.000053269 -0.000004667 0.000020517 13 1 -0.000082807 0.000167468 0.000204416 14 1 -0.000082769 -0.000167716 0.000204443 15 1 -0.000026499 -0.000038120 0.000291018 16 1 -0.000026526 0.000037972 0.000291192 17 16 0.002083480 0.000000297 -0.000317459 18 8 -0.000179483 0.000001637 -0.003721214 19 8 0.004106274 0.000000605 0.000339246 ------------------------------------------------------------------- Cartesian Forces: Max 0.004106274 RMS 0.001105346 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 71 Maximum DWI gradient std dev = 0.003814098 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 7.56838 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685761 0.713248 -0.458203 2 6 0 -0.685688 -0.713084 -0.458523 3 6 0 -1.833342 -1.414733 -0.110554 4 6 0 -2.971177 -0.697625 0.292799 5 6 0 -2.971262 0.697213 0.293071 6 6 0 -1.833505 1.414620 -0.109971 7 6 0 0.678353 1.306717 -0.612881 8 6 0 0.678476 -1.306347 -0.613532 9 1 0 -1.840703 -2.502742 -0.108154 10 1 0 -3.856175 -1.241262 0.622023 11 1 0 -3.856332 1.240612 0.622494 12 1 0 -1.840995 2.502627 -0.107125 13 1 0 0.947537 1.502097 -1.666542 14 1 0 0.947656 -1.501156 -1.667300 15 1 0 0.782192 2.287239 -0.116127 16 1 0 0.782424 -2.287115 -0.117288 17 16 0 1.648925 0.000041 0.136370 18 8 0 3.009258 0.000220 -0.341914 19 8 0 1.414886 -0.000329 1.563013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426332 0.000000 3 C 2.442562 1.389426 0.000000 4 C 2.788852 2.405864 1.404139 0.000000 5 C 2.405865 2.788849 2.432713 1.394839 0.000000 6 C 1.389426 2.442560 2.829354 2.432715 1.404139 7 C 1.495639 2.442136 3.737276 4.261069 3.809453 8 C 2.442137 1.495638 2.563974 3.809455 4.261076 9 H 3.434970 2.158633 1.088037 2.167298 3.417435 10 H 3.877953 3.390949 2.158382 1.089564 2.156146 11 H 3.390950 3.877952 3.417705 2.156145 1.089564 12 H 2.158634 3.434969 3.917370 3.417436 2.167298 13 H 2.179455 3.005621 4.319986 4.902460 4.454762 14 H 3.005587 2.179452 3.188240 4.454761 4.902428 15 H 2.179300 3.357655 4.532731 4.812942 4.096833 16 H 3.357673 2.179304 2.757413 4.096848 4.812979 17 S 2.512556 2.512542 3.766795 4.675099 4.675119 18 O 3.764982 3.764973 5.050385 6.054374 6.054389 19 O 3.001204 3.001173 3.918207 4.619222 4.619266 6 7 8 9 10 6 C 0.000000 7 C 2.563979 0.000000 8 C 3.737283 2.613064 0.000000 9 H 3.917370 4.594820 2.834261 0.000000 10 H 3.417707 5.345945 4.700414 2.487291 0.000000 11 H 2.158382 4.700414 5.345956 4.313851 2.481874 12 H 1.088037 2.834273 4.594830 5.005370 4.313851 13 H 3.188222 1.104913 3.011408 5.122655 5.986584 14 H 4.319940 3.011391 1.104914 3.347993 5.327789 15 H 2.757421 1.104070 3.629329 5.461096 5.874490 16 H 4.532767 3.629335 1.104070 2.631991 4.812171 17 S 3.766834 1.791868 1.791864 4.301305 5.664170 18 O 5.050413 2.685791 2.685784 5.462745 7.043054 19 O 3.918291 2.642985 2.642978 4.433253 5.496313 11 12 13 14 15 11 H 0.000000 12 H 2.487290 0.000000 13 H 5.327778 3.347947 0.000000 14 H 5.986547 5.122597 3.003253 0.000000 15 H 4.812161 2.632030 1.745730 4.097006 0.000000 16 H 5.874537 5.461141 4.097020 1.745729 4.574354 17 S 5.664203 4.301368 2.449206 2.449204 2.458913 18 O 7.043080 5.462794 2.874189 2.874192 3.200196 19 O 5.496386 4.433386 3.592454 3.592452 2.907367 16 17 18 19 16 H 0.000000 17 S 2.458913 0.000000 18 O 3.200179 1.441964 0.000000 19 O 2.907371 1.445712 2.484103 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4286740 0.7400325 0.6630334 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5344150701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000416 0.000000 0.000173 Rot= 1.000000 0.000000 0.000131 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880140368315E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.74D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000180126 0.000004823 0.001759135 2 6 -0.000180301 -0.000006181 0.001759043 3 6 -0.000694999 0.000052070 0.000043068 4 6 -0.001516232 -0.000006824 -0.002285155 5 6 -0.001515679 0.000007923 -0.002284280 6 6 -0.000694166 -0.000052266 0.000044225 7 6 -0.000266322 0.000288004 0.002029776 8 6 -0.000266320 -0.000289602 0.002030456 9 1 -0.000054896 0.000004542 0.000013910 10 1 -0.000165892 0.000006652 -0.000357236 11 1 -0.000165814 -0.000006460 -0.000357080 12 1 -0.000054763 -0.000004563 0.000014084 13 1 -0.000077520 0.000148722 0.000193581 14 1 -0.000077485 -0.000148953 0.000193614 15 1 -0.000026936 -0.000036067 0.000271487 16 1 -0.000026965 0.000035936 0.000271652 17 16 0.001991658 0.000000259 -0.000161359 18 8 -0.000242261 0.000001418 -0.003587784 19 8 0.004215020 0.000000567 0.000408862 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215020 RMS 0.001078272 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 = 0.000000008 at pt 72 Maximum DWI gradient std dev = 0.003630254 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 7.81265 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686581 0.713209 -0.450040 2 6 0 -0.686509 -0.713051 -0.450362 3 6 0 -1.836607 -1.414601 -0.110472 4 6 0 -2.978326 -0.697593 0.282082 5 6 0 -2.978409 0.697186 0.282358 6 6 0 -1.836766 1.414488 -0.109884 7 6 0 0.677021 1.307965 -0.603321 8 6 0 0.677144 -1.307602 -0.603969 9 1 0 -1.843813 -2.502623 -0.107538 10 1 0 -3.866488 -1.241301 0.602529 11 1 0 -3.866640 1.240661 0.603007 12 1 0 -1.844096 2.502507 -0.106499 13 1 0 0.943401 1.510328 -1.656470 14 1 0 0.943522 -1.509400 -1.657227 15 1 0 0.780639 2.285755 -0.100807 16 1 0 0.780870 -2.285639 -0.101959 17 16 0 1.652380 0.000042 0.136174 18 8 0 3.008399 0.000225 -0.354631 19 8 0 1.430097 -0.000327 1.564657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426260 0.000000 3 C 2.442426 1.389396 0.000000 4 C 2.788989 2.406062 1.404180 0.000000 5 C 2.406062 2.788987 2.432627 1.394779 0.000000 6 C 1.389397 2.442424 2.829089 2.432628 1.404181 7 C 1.495540 2.442768 3.738127 4.262365 3.810465 8 C 2.442769 1.495539 2.563968 3.810467 4.262372 9 H 3.434831 2.158575 1.088049 2.167269 3.417324 10 H 3.878120 3.391148 2.158430 1.089558 2.156137 11 H 3.391149 3.878119 3.417676 2.156136 1.089558 12 H 2.158576 3.434830 3.917117 3.417325 2.167269 13 H 2.178925 3.009106 4.321316 4.900290 4.449814 14 H 3.009074 2.178922 3.182853 4.449814 4.900261 15 H 2.178899 3.356717 4.532406 4.814227 4.098879 16 H 3.356734 2.178903 2.758616 4.098893 4.814262 17 S 2.514556 2.514544 3.772940 4.685234 4.685252 18 O 3.764350 3.764343 5.053259 6.060794 6.060806 19 O 3.008067 3.008039 3.934155 4.643852 4.643892 6 7 8 9 10 6 C 0.000000 7 C 2.563972 0.000000 8 C 3.738133 2.615568 0.000000 9 H 3.917117 4.595757 2.833679 0.000000 10 H 3.417677 5.347551 4.701555 2.487236 0.000000 11 H 2.158430 4.701554 5.347561 4.313801 2.481962 12 H 1.088049 2.833689 4.595765 5.005129 4.313801 13 H 3.182836 1.105003 3.019832 5.125576 5.984110 14 H 4.321272 3.019816 1.105004 3.340249 5.321144 15 H 2.758623 1.104233 3.629890 5.460435 5.876274 16 H 4.532440 3.629895 1.104232 2.633642 4.815067 17 S 3.772975 1.791324 1.791320 4.306517 5.675942 18 O 5.053282 2.684652 2.684647 5.465277 7.051355 19 O 3.934232 2.641757 2.641750 4.447044 5.524447 11 12 13 14 15 11 H 0.000000 12 H 2.487235 0.000000 13 H 5.321133 3.340205 0.000000 14 H 5.984075 5.125522 3.019729 0.000000 15 H 4.815058 2.633676 1.745813 4.105140 0.000000 16 H 5.876318 5.460477 4.105154 1.745813 4.571394 17 S 5.675972 4.306573 2.448915 2.448914 2.457759 18 O 7.051377 5.465317 2.870438 2.870443 3.201716 19 O 5.524513 4.447165 3.590906 3.590904 2.902023 16 17 18 19 16 H 0.000000 17 S 2.457758 0.000000 18 O 3.201703 1.442108 0.000000 19 O 2.902026 1.445674 2.484895 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4333971 0.7379548 0.6608382 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4267639430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000412 0.000000 0.000160 Rot= 1.000000 0.000000 0.000129 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885639276672E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.30D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.52D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000204090 0.000002026 0.001664138 2 6 -0.000204241 -0.000003240 0.001664048 3 6 -0.000692391 0.000051227 0.000003213 4 6 -0.001446718 -0.000007828 -0.002202117 5 6 -0.001446242 0.000008844 -0.002201319 6 6 -0.000691684 -0.000051388 0.000004280 7 6 -0.000273689 0.000248028 0.001960694 8 6 -0.000273693 -0.000249502 0.001961330 9 1 -0.000055415 0.000004429 0.000008267 10 1 -0.000156424 0.000006231 -0.000341697 11 1 -0.000156359 -0.000006054 -0.000341556 12 1 -0.000055302 -0.000004447 0.000008428 13 1 -0.000072751 0.000136017 0.000186167 14 1 -0.000072718 -0.000136231 0.000186199 15 1 -0.000027487 -0.000034966 0.000257688 16 1 -0.000027514 0.000034846 0.000257842 17 16 0.001902184 0.000000224 -0.000048579 18 8 -0.000302857 0.000001240 -0.003471788 19 8 0.004257394 0.000000544 0.000444762 ------------------------------------------------------------------- Cartesian Forces: Max 0.004257394 RMS 0.001051823 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 = 0.000000006 at pt 73 Maximum DWI gradient std dev = 0.003528707 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.05694 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687520 0.713159 -0.442078 2 6 0 -0.687449 -0.713007 -0.442400 3 6 0 -1.839939 -1.414467 -0.110564 4 6 0 -2.985336 -0.697567 0.271449 5 6 0 -2.985417 0.697165 0.271729 6 6 0 -1.840095 1.414352 -0.109971 7 6 0 0.675627 1.309092 -0.593791 8 6 0 0.675750 -1.308736 -0.594436 9 1 0 -1.847024 -2.502499 -0.107207 10 1 0 -3.876500 -1.241342 0.583311 11 1 0 -3.876648 1.240711 0.583798 12 1 0 -1.847302 2.502382 -0.106159 13 1 0 0.939394 1.518172 -1.646396 14 1 0 0.939517 -1.517255 -1.647152 15 1 0 0.779010 2.284221 -0.085759 16 1 0 0.779239 -2.284113 -0.086901 17 16 0 1.655770 0.000042 0.136144 18 8 0 3.007302 0.000229 -0.367311 19 8 0 1.445810 -0.000325 1.566446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426166 0.000000 3 C 2.442286 1.389386 0.000000 4 C 2.789127 2.406263 1.404213 0.000000 5 C 2.406264 2.789125 2.432541 1.394732 0.000000 6 C 1.389386 2.442285 2.828819 2.432542 1.404214 7 C 1.495434 2.443313 3.738897 4.263563 3.811407 8 C 2.443313 1.495433 2.563981 3.811409 4.263569 9 H 3.434683 2.158530 1.088061 2.167237 3.417218 10 H 3.878285 3.391352 2.158476 1.089552 2.156136 11 H 3.391352 3.878284 3.417645 2.156136 1.089552 12 H 2.158530 3.434682 3.916858 3.417219 2.167237 13 H 2.178365 3.012371 4.322480 4.898074 4.444929 14 H 3.012342 2.178362 3.177584 4.444929 4.898047 15 H 2.178511 3.355752 4.532085 4.815491 4.100909 16 H 3.355767 2.178515 2.759879 4.100923 4.815523 17 S 2.516721 2.516709 3.779111 4.695192 4.695208 18 O 3.763718 3.763712 5.055989 6.066848 6.066858 19 O 3.015680 3.015654 3.950734 4.668856 4.668892 6 7 8 9 10 6 C 0.000000 7 C 2.563984 0.000000 8 C 3.738902 2.617828 0.000000 9 H 3.916858 4.596603 2.833170 0.000000 10 H 3.417646 5.349032 4.702618 2.487188 0.000000 11 H 2.158476 4.702616 5.349042 4.313755 2.482054 12 H 1.088060 2.833178 4.596610 5.004881 4.313756 13 H 3.177567 1.105108 3.027793 5.128257 5.981584 14 H 4.322440 3.027779 1.105108 3.332709 5.314613 15 H 2.759885 1.104383 3.630256 5.459781 5.878012 16 H 4.532117 3.630261 1.104383 2.635405 4.817931 17 S 3.779142 1.790837 1.790834 4.311786 5.687443 18 O 5.056008 2.683491 2.683488 5.467704 7.059172 19 O 3.950804 2.640906 2.640898 4.461473 5.552807 11 12 13 14 15 11 H 0.000000 12 H 2.487187 0.000000 13 H 5.314604 3.332667 0.000000 14 H 5.981552 5.128207 3.035427 0.000000 15 H 4.817922 2.635436 1.745893 4.112777 0.000000 16 H 5.878053 5.459818 4.112790 1.745893 4.568334 17 S 5.687469 4.311836 2.448542 2.448541 2.456710 18 O 7.059191 5.467737 2.866435 2.866442 3.203307 19 O 5.552867 4.461584 3.589518 3.589516 2.897163 16 17 18 19 16 H 0.000000 17 S 2.456709 0.000000 18 O 3.203297 1.442257 0.000000 19 O 2.897164 1.445631 2.485493 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378483 0.7358595 0.6586733 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3166442366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000407 0.000000 0.000154 Rot= 1.000000 0.000000 0.000128 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.890984472688E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000219064 -0.000000020 0.001581419 2 6 -0.000219195 -0.000001080 0.001581329 3 6 -0.000682651 0.000050321 -0.000029816 4 6 -0.001377345 -0.000008618 -0.002125004 5 6 -0.001376936 0.000009565 -0.002124274 6 6 -0.000682046 -0.000050455 -0.000028837 7 6 -0.000276528 0.000221157 0.001905957 8 6 -0.000276535 -0.000222526 0.001906539 9 1 -0.000055198 0.000004319 0.000003499 10 1 -0.000147363 0.000005876 -0.000327502 11 1 -0.000147307 -0.000005711 -0.000327373 12 1 -0.000055103 -0.000004333 0.000003646 13 1 -0.000068430 0.000127370 0.000181005 14 1 -0.000068400 -0.000127569 0.000181034 15 1 -0.000028030 -0.000034511 0.000247697 16 1 -0.000028057 0.000034398 0.000247837 17 16 0.001815571 0.000000195 0.000032714 18 8 -0.000360396 0.000001092 -0.003367010 19 8 0.004253011 0.000000529 0.000457141 ------------------------------------------------------------------- Cartesian Forces: Max 0.004253011 RMS 0.001025423 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 = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003483522 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.30124 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688545 0.713101 -0.434282 2 6 0 -0.688475 -0.712953 -0.434605 3 6 0 -1.843307 -1.414329 -0.110808 4 6 0 -2.992196 -0.697546 0.260891 5 6 0 -2.992275 0.697149 0.261174 6 6 0 -1.843460 1.414214 -0.110211 7 6 0 0.674188 1.310141 -0.584247 8 6 0 0.674311 -1.309792 -0.584889 9 1 0 -1.850301 -2.502373 -0.107128 10 1 0 -3.886215 -1.241385 0.564339 11 1 0 -3.886359 1.240763 0.564832 12 1 0 -1.850573 2.502255 -0.106071 13 1 0 0.935510 1.525799 -1.636254 14 1 0 0.935635 -1.524894 -1.637009 15 1 0 0.777304 2.282630 -0.070817 16 1 0 0.777532 -2.282529 -0.071951 17 16 0 1.659092 0.000043 0.136242 18 8 0 3.005966 0.000233 -0.379970 19 8 0 1.461886 -0.000323 1.568311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426054 0.000000 3 C 2.442144 1.389392 0.000000 4 C 2.789264 2.406467 1.404238 0.000000 5 C 2.406467 2.789263 2.432455 1.394695 0.000000 6 C 1.389392 2.442143 2.828544 2.432456 1.404238 7 C 1.495322 2.443799 3.739607 4.264673 3.812275 8 C 2.443799 1.495321 2.563997 3.812277 4.264678 9 H 3.434527 2.158495 1.088072 2.167201 3.417117 10 H 3.878447 3.391558 2.158520 1.089547 2.156143 11 H 3.391559 3.878446 3.417612 2.156142 1.089547 12 H 2.158496 3.434526 3.916594 3.417117 2.167201 13 H 2.177790 3.015510 4.323559 4.895845 4.440088 14 H 3.015483 2.177787 3.172385 4.440088 4.895819 15 H 2.178129 3.354754 4.531745 4.816701 4.102889 16 H 3.354768 2.178132 2.761173 4.102902 4.816731 17 S 2.518998 2.518988 3.785272 4.704960 4.704974 18 O 3.763050 3.763046 5.058546 6.072524 6.072533 19 O 3.023857 3.023833 3.967764 4.694072 4.694105 6 7 8 9 10 6 C 0.000000 7 C 2.563999 0.000000 8 C 3.739612 2.619933 0.000000 9 H 3.916594 4.597384 2.832697 0.000000 10 H 3.417612 5.350402 4.703594 2.487147 0.000000 11 H 2.158520 4.703593 5.350411 4.313714 2.482148 12 H 1.088072 2.832703 4.597391 5.004628 4.313714 13 H 3.172370 1.105222 3.035485 5.130803 5.979042 14 H 4.323522 3.035472 1.105223 3.325273 5.308158 15 H 2.761178 1.104526 3.630478 5.459110 5.879670 16 H 4.531774 3.630483 1.104526 2.637247 4.820724 17 S 3.785299 1.790390 1.790388 4.317077 5.698670 18 O 5.058562 2.682309 2.682308 5.469992 7.066505 19 O 3.967828 2.640320 2.640312 4.476374 5.581252 11 12 13 14 15 11 H 0.000000 12 H 2.487147 0.000000 13 H 5.308149 3.325234 0.000000 14 H 5.979013 5.130756 3.050693 0.000000 15 H 4.820715 2.637275 1.745971 4.120105 0.000000 16 H 5.879707 5.459144 4.120117 1.745971 4.565159 17 S 5.698694 4.317121 2.448110 2.448110 2.455734 18 O 7.066521 5.470019 2.862235 2.862243 3.204972 19 O 5.581307 4.476476 3.588225 3.588222 2.892623 16 17 18 19 16 H 0.000000 17 S 2.455733 0.000000 18 O 3.204965 1.442409 0.000000 19 O 2.892622 1.445584 2.485957 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420651 0.7337669 0.6565447 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2054581000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000401 0.000000 0.000153 Rot= 1.000000 0.000000 0.000127 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896182172170E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.20D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227758 -0.000001484 0.001508067 2 6 -0.000227873 0.000000478 0.001507977 3 6 -0.000667897 0.000049409 -0.000056764 4 6 -0.001309221 -0.000009242 -0.002052921 5 6 -0.001308868 0.000010133 -0.002052259 6 6 -0.000667381 -0.000049518 -0.000055866 7 6 -0.000276208 0.000202952 0.001860285 8 6 -0.000276217 -0.000204234 0.001860808 9 1 -0.000054432 0.000004216 -0.000000430 10 1 -0.000138716 0.000005581 -0.000314469 11 1 -0.000138669 -0.000005427 -0.000314352 12 1 -0.000054350 -0.000004227 -0.000000294 13 1 -0.000064502 0.000121386 0.000177289 14 1 -0.000064473 -0.000121571 0.000177312 15 1 -0.000028501 -0.000034488 0.000240160 16 1 -0.000028526 0.000034382 0.000240289 17 16 0.001732017 0.000000170 0.000091147 18 8 -0.000414438 0.000000969 -0.003269250 19 8 0.004216012 0.000000516 0.000453271 ------------------------------------------------------------------- Cartesian Forces: Max 0.004216012 RMS 0.000998926 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 = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003479100 at pt 71 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.54554 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689634 0.713036 -0.426627 2 6 0 -0.689564 -0.712893 -0.426949 3 6 0 -1.846688 -1.414190 -0.111184 4 6 0 -2.998899 -0.697530 0.250396 5 6 0 -2.998976 0.697137 0.250683 6 6 0 -1.846838 1.414075 -0.110582 7 6 0 0.672716 1.311142 -0.574655 8 6 0 0.672839 -1.310800 -0.575294 9 1 0 -1.853614 -2.502244 -0.107264 10 1 0 -3.895639 -1.241428 0.545578 11 1 0 -3.895780 1.240815 0.546079 12 1 0 -1.853881 2.502126 -0.106200 13 1 0 0.931742 1.533329 -1.625999 14 1 0 0.931868 -1.532435 -1.626754 15 1 0 0.775527 2.280975 -0.055870 16 1 0 0.775753 -2.280882 -0.056997 17 16 0 1.662347 0.000043 0.136436 18 8 0 3.004393 0.000237 -0.392619 19 8 0 1.478227 -0.000321 1.570199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425929 0.000000 3 C 2.442001 1.389411 0.000000 4 C 2.789402 2.406671 1.404255 0.000000 5 C 2.406671 2.789401 2.432369 1.394667 0.000000 6 C 1.389411 2.442001 2.828265 2.432370 1.404255 7 C 1.495206 2.444247 3.740273 4.265704 3.813071 8 C 2.444247 1.495205 2.564002 3.813073 4.265709 9 H 3.434366 2.158469 1.088083 2.167162 3.417019 10 H 3.878606 3.391766 2.158560 1.089541 2.156155 11 H 3.391766 3.878606 3.417576 2.156155 1.089541 12 H 2.158469 3.434365 3.916326 3.417020 2.167162 13 H 2.177207 3.018587 4.324605 4.893621 4.435278 14 H 3.018562 2.177205 3.167224 4.435278 4.893598 15 H 2.177749 3.353720 4.531370 4.817840 4.104801 16 H 3.353733 2.177752 2.762478 4.104813 4.817867 17 S 2.521351 2.521342 3.791398 4.714532 4.714544 18 O 3.762323 3.762320 5.060909 6.077817 6.077825 19 O 3.032460 3.032437 3.985114 4.719389 4.719420 6 7 8 9 10 6 C 0.000000 7 C 2.564003 0.000000 8 C 3.740277 2.621942 0.000000 9 H 3.916326 4.598121 2.832235 0.000000 10 H 3.417576 5.351673 4.704483 2.487112 0.000000 11 H 2.158560 4.704481 5.351681 4.313674 2.482243 12 H 1.088083 2.832240 4.598126 5.004370 4.313675 13 H 3.167210 1.105344 3.043038 5.133285 5.976507 14 H 4.324571 3.043026 1.105344 3.317874 5.301749 15 H 2.762482 1.104664 3.630591 5.458407 5.881229 16 H 4.531397 3.630595 1.104664 2.639147 4.823428 17 S 3.791423 1.789973 1.789971 4.322362 5.709629 18 O 5.060922 2.681106 2.681107 5.472118 7.073358 19 O 3.985173 2.639921 2.639914 4.491622 5.609691 11 12 13 14 15 11 H 0.000000 12 H 2.487111 0.000000 13 H 5.301740 3.317838 0.000000 14 H 5.976479 5.133242 3.065764 0.000000 15 H 4.823420 2.639172 1.746048 4.127253 0.000000 16 H 5.881263 5.458439 4.127263 1.746048 4.561857 17 S 5.709649 4.322401 2.447637 2.447637 2.454808 18 O 7.073371 5.472140 2.857881 2.857889 3.206714 19 O 5.609741 4.491715 3.586978 3.586975 2.888287 16 17 18 19 16 H 0.000000 17 S 2.454808 0.000000 18 O 3.206709 1.442563 0.000000 19 O 2.888285 1.445536 2.486331 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4460773 0.7316904 0.6544560 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0941807110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000394 0.000000 0.000155 Rot= 1.000000 0.000000 0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901236503311E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.15D-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 -0.000232062 -0.000002514 0.001441998 2 6 -0.000232164 0.000001586 0.001441907 3 6 -0.000649723 0.000048502 -0.000078467 4 6 -0.001242981 -0.000009754 -0.001985090 5 6 -0.001242675 0.000010598 -0.001984484 6 6 -0.000649279 -0.000048593 -0.000077646 7 6 -0.000273693 0.000190384 0.001820129 8 6 -0.000273701 -0.000191590 0.001820596 9 1 -0.000053263 0.000004121 -0.000003607 10 1 -0.000130479 0.000005336 -0.000302425 11 1 -0.000130439 -0.000005191 -0.000302319 12 1 -0.000053193 -0.000004129 -0.000003483 13 1 -0.000060921 0.000117107 0.000174471 14 1 -0.000060893 -0.000117279 0.000174490 15 1 -0.000028863 -0.000034753 0.000234158 16 1 -0.000028887 0.000034651 0.000234275 17 16 0.001651567 0.000000148 0.000132980 18 8 -0.000464773 0.000000867 -0.003175778 19 8 0.004156423 0.000000504 0.000438296 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156423 RMS 0.000972358 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 = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.003505905 at pt 71 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.78983 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690768 0.712966 -0.419089 2 6 0 -0.690699 -0.712828 -0.419412 3 6 0 -1.850065 -1.414050 -0.111672 4 6 0 -3.005444 -0.697518 0.239954 5 6 0 -3.005520 0.697129 0.240244 6 6 0 -1.850213 1.413934 -0.111066 7 6 0 0.671220 1.312117 -0.564997 8 6 0 0.671343 -1.311780 -0.565634 9 1 0 -1.856941 -2.502114 -0.107585 10 1 0 -3.904782 -1.241472 0.526999 11 1 0 -3.904920 1.240866 0.527506 12 1 0 -1.857204 2.501995 -0.106513 13 1 0 0.928081 1.540840 -1.615602 14 1 0 0.928210 -1.539957 -1.616357 15 1 0 0.773681 2.279251 -0.040844 16 1 0 0.773906 -2.279164 -0.041964 17 16 0 1.665535 0.000043 0.136706 18 8 0 3.002584 0.000240 -0.405263 19 8 0 1.494762 -0.000319 1.572072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425793 0.000000 3 C 2.441858 1.389441 0.000000 4 C 2.789539 2.406874 1.404265 0.000000 5 C 2.406875 2.789538 2.432283 1.394647 0.000000 6 C 1.389442 2.441857 2.827984 2.432283 1.404265 7 C 1.495086 2.444671 3.740904 4.266665 3.813795 8 C 2.444671 1.495086 2.563988 3.813797 4.266670 9 H 3.434200 2.158449 1.088093 2.167120 3.416925 10 H 3.878762 3.391975 2.158598 1.089537 2.156172 11 H 3.391975 3.878762 3.417537 2.156171 1.089537 12 H 2.158449 3.434200 3.916055 3.416925 2.167120 13 H 2.176624 3.021645 4.325654 4.891417 4.430489 14 H 3.021622 2.176622 3.162078 4.430488 4.891395 15 H 2.177368 3.352649 4.530953 4.818899 4.106638 16 H 3.352661 2.177371 2.763785 4.106649 4.818923 17 S 2.523753 2.523745 3.797472 4.723906 4.723918 18 O 3.761519 3.761516 5.063064 6.082728 6.082734 19 O 3.041389 3.041368 4.002687 4.744732 4.744759 6 7 8 9 10 6 C 0.000000 7 C 2.563990 0.000000 8 C 3.740908 2.623896 0.000000 9 H 3.916055 4.598823 2.831770 0.000000 10 H 3.417537 5.352855 4.705285 2.487081 0.000000 11 H 2.158598 4.705284 5.352862 4.313637 2.482338 12 H 1.088093 2.831774 4.598828 5.004109 4.313637 13 H 3.162065 1.105470 3.050540 5.135751 5.973991 14 H 4.325622 3.050529 1.105471 3.310469 5.295364 15 H 2.763788 1.104800 3.630617 5.457662 5.882682 16 H 4.530977 3.630620 1.104799 2.641092 4.826039 17 S 3.797494 1.789577 1.789575 4.327621 5.720325 18 O 5.063075 2.679888 2.679889 5.474064 7.079737 19 O 4.002740 2.639654 2.639647 4.507121 5.638060 11 12 13 14 15 11 H 0.000000 12 H 2.487080 0.000000 13 H 5.295356 3.310435 0.000000 14 H 5.973966 5.135712 3.080797 0.000000 15 H 4.826031 2.641114 1.746125 4.134303 0.000000 16 H 5.882714 5.457691 4.134313 1.746124 4.558415 17 S 5.720344 4.327656 2.447136 2.447137 2.453918 18 O 7.079748 5.474082 2.853407 2.853416 3.208535 19 O 5.638105 4.507206 3.585745 3.585742 2.884076 16 17 18 19 16 H 0.000000 17 S 2.453917 0.000000 18 O 3.208532 1.442717 0.000000 19 O 2.884074 1.445489 2.486641 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499078 0.7296390 0.6524090 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9834881924 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000388 0.000000 0.000160 Rot= 1.000000 0.000000 0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906150544043E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-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 -0.000233309 -0.000003198 0.001381693 2 6 -0.000233397 0.000002336 0.001381606 3 6 -0.000629262 0.000047603 -0.000095756 4 6 -0.001178978 -0.000010158 -0.001920819 5 6 -0.001178712 0.000010963 -0.001920270 6 6 -0.000628879 -0.000047677 -0.000095003 7 6 -0.000269659 0.000181411 0.001783163 8 6 -0.000269667 -0.000182552 0.001783575 9 1 -0.000051811 0.000004032 -0.000006140 10 1 -0.000122639 0.000005133 -0.000291217 11 1 -0.000122605 -0.000004996 -0.000291121 12 1 -0.000051751 -0.000004039 -0.000006026 13 1 -0.000057645 0.000113885 0.000172188 14 1 -0.000057620 -0.000114045 0.000172201 15 1 -0.000029104 -0.000035205 0.000229071 16 1 -0.000029127 0.000035105 0.000229176 17 16 0.001574201 0.000000129 0.000162728 18 8 -0.000511337 0.000000782 -0.003084886 19 8 0.004081302 0.000000492 0.000415839 ------------------------------------------------------------------- Cartesian Forces: Max 0.004081302 RMS 0.000945802 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003555468 at pt 36 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.03414 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691937 0.712891 -0.411652 2 6 0 -0.691868 -0.712758 -0.411976 3 6 0 -1.853426 -1.413909 -0.112258 4 6 0 -3.011831 -0.697509 0.229556 5 6 0 -3.011905 0.697125 0.229849 6 6 0 -1.853572 1.413792 -0.111648 7 6 0 0.669705 1.313076 -0.555259 8 6 0 0.669828 -1.312746 -0.555894 9 1 0 -1.860265 -2.501983 -0.108063 10 1 0 -3.913655 -1.241515 0.508575 11 1 0 -3.913790 1.240917 0.509088 12 1 0 -1.860524 2.501864 -0.106984 13 1 0 0.924520 1.548385 -1.605045 14 1 0 0.924651 -1.547511 -1.605800 15 1 0 0.771773 2.277451 -0.025693 16 1 0 0.771997 -2.277372 -0.026806 17 16 0 1.668655 0.000043 0.137034 18 8 0 3.000542 0.000243 -0.417903 19 8 0 1.511442 -0.000317 1.573903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425649 0.000000 3 C 2.441714 1.389482 0.000000 4 C 2.789674 2.407078 1.404268 0.000000 5 C 2.407078 2.789674 2.432196 1.394633 0.000000 6 C 1.389482 2.441714 2.827701 2.432196 1.404268 7 C 1.494964 2.445080 3.741509 4.267563 3.814453 8 C 2.445080 1.494963 2.563953 3.814455 4.267568 9 H 3.434031 2.158435 1.088104 2.167076 3.416833 10 H 3.878916 3.392184 2.158633 1.089532 2.156192 11 H 3.392184 3.878915 3.417495 2.156192 1.089532 12 H 2.158435 3.434031 3.915783 3.416834 2.167076 13 H 2.176045 3.024713 4.326728 4.889239 4.425712 14 H 3.024692 2.176042 3.156933 4.425712 4.889219 15 H 2.176985 3.351538 4.530486 4.819876 4.108401 16 H 3.351549 2.176988 2.765088 4.108411 4.819898 17 S 2.526184 2.526176 3.803480 4.733085 4.733095 18 O 3.760627 3.760625 5.065002 6.087257 6.087262 19 O 3.050569 3.050550 4.020412 4.770046 4.770071 6 7 8 9 10 6 C 0.000000 7 C 2.563954 0.000000 8 C 3.741512 2.625822 0.000000 9 H 3.915783 4.599501 2.831291 0.000000 10 H 3.417496 5.353958 4.706005 2.487053 0.000000 11 H 2.158633 4.706004 5.353965 4.313600 2.482432 12 H 1.088104 2.831294 4.599505 5.003847 4.313600 13 H 3.156920 1.105600 3.058047 5.138235 5.971505 14 H 4.326699 3.058037 1.105600 3.303027 5.288990 15 H 2.765091 1.104933 3.630568 5.456867 5.884030 16 H 4.530508 3.630571 1.104933 2.643076 4.828557 17 S 3.803500 1.789197 1.789195 4.332838 5.730768 18 O 5.065011 2.678656 2.678658 5.475818 7.085651 19 O 4.020460 2.639480 2.639472 4.522802 5.666318 11 12 13 14 15 11 H 0.000000 12 H 2.487053 0.000000 13 H 5.288983 3.302996 0.000000 14 H 5.971481 5.138198 3.095896 0.000000 15 H 4.828550 2.643096 1.746202 4.141310 0.000000 16 H 5.884058 5.456894 4.141318 1.746202 4.554824 17 S 5.730784 4.332869 2.446617 2.446617 2.453052 18 O 7.085660 5.475833 2.848845 2.848854 3.210439 19 O 5.666360 4.522880 3.584503 3.584500 2.879939 16 17 18 19 16 H 0.000000 17 S 2.453052 0.000000 18 O 3.210437 1.442871 0.000000 19 O 2.879935 1.445444 2.486908 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535749 0.7276188 0.6504048 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8738477970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000381 0.000000 0.000166 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.910926834482E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-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 -0.000232418 -0.000003614 0.001326021 2 6 -0.000232496 0.000002809 0.001325938 3 6 -0.000607353 0.000046711 -0.000109369 4 6 -0.001117366 -0.000010481 -0.001859547 5 6 -0.001117136 0.000011250 -0.001859048 6 6 -0.000607023 -0.000046770 -0.000108682 7 6 -0.000264572 0.000174677 0.001747895 8 6 -0.000264578 -0.000175759 0.001748255 9 1 -0.000050164 0.000003949 -0.000008133 10 1 -0.000115178 0.000004966 -0.000280712 11 1 -0.000115149 -0.000004835 -0.000280626 12 1 -0.000050114 -0.000003954 -0.000008029 13 1 -0.000054641 0.000111291 0.000170203 14 1 -0.000054617 -0.000111441 0.000170210 15 1 -0.000029222 -0.000035773 0.000224495 16 1 -0.000029243 0.000035675 0.000224591 17 16 0.001499854 0.000000113 0.000183639 18 8 -0.000554171 0.000000710 -0.002995546 19 8 0.003995589 0.000000477 0.000388445 ------------------------------------------------------------------- Cartesian Forces: Max 0.003995589 RMS 0.000919345 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003627310 at pt 36 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.27844 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693132 0.712813 -0.404302 2 6 0 -0.693063 -0.712684 -0.404626 3 6 0 -1.856760 -1.413767 -0.112928 4 6 0 -3.018062 -0.697503 0.219194 5 6 0 -3.018135 0.697123 0.219489 6 6 0 -1.856904 1.413650 -0.112314 7 6 0 0.668178 1.314030 -0.545435 8 6 0 0.668301 -1.313706 -0.546068 9 1 0 -1.863572 -2.501851 -0.108673 10 1 0 -3.922266 -1.241558 0.490283 11 1 0 -3.922399 1.240968 0.490801 12 1 0 -1.863828 2.501732 -0.107587 13 1 0 0.921051 1.555994 -1.594315 14 1 0 0.921183 -1.555130 -1.595071 15 1 0 0.769808 2.275574 -0.010388 16 1 0 0.770030 -2.275502 -0.011495 17 16 0 1.671710 0.000044 0.137407 18 8 0 2.998270 0.000246 -0.430537 19 8 0 1.528228 -0.000315 1.575669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425497 0.000000 3 C 2.441571 1.389530 0.000000 4 C 2.789809 2.407281 1.404265 0.000000 5 C 2.407281 2.789809 2.432108 1.394625 0.000000 6 C 1.389531 2.441571 2.827417 2.432108 1.404265 7 C 1.494839 2.445480 3.742091 4.268405 3.815047 8 C 2.445480 1.494839 2.563894 3.815049 4.268409 9 H 3.433859 2.158425 1.088114 2.167029 3.416744 10 H 3.879067 3.392392 2.158666 1.089528 2.156216 11 H 3.392392 3.879067 3.417451 2.156215 1.089528 12 H 2.158425 3.433859 3.915508 3.416744 2.167029 13 H 2.175471 3.027809 4.327843 4.887092 4.420943 14 H 3.027789 2.175469 3.151777 4.420942 4.887074 15 H 2.176599 3.350388 4.529968 4.820773 4.110093 16 H 3.350398 2.176601 2.766388 4.110102 4.820793 17 S 2.528630 2.528623 3.809413 4.742069 4.742078 18 O 3.759639 3.759638 5.066717 6.091408 6.091412 19 O 3.059947 3.059930 4.038235 4.795294 4.795316 6 7 8 9 10 6 C 0.000000 7 C 2.563895 0.000000 8 C 3.742094 2.627736 0.000000 9 H 3.915508 4.600159 2.830792 0.000000 10 H 3.417451 5.354990 4.706648 2.487028 0.000000 11 H 2.158666 4.706646 5.354996 4.313564 2.482526 12 H 1.088114 2.830795 4.600163 5.003583 4.313564 13 H 3.151766 1.105731 3.065596 5.140755 5.969051 14 H 4.327816 3.065587 1.105731 3.295531 5.282616 15 H 2.766391 1.105066 3.630452 5.456018 5.885274 16 H 4.529988 3.630455 1.105065 2.645097 4.830991 17 S 3.809431 1.788830 1.788828 4.338001 5.740964 18 O 5.066724 2.677416 2.677419 5.477371 7.091108 19 O 4.038279 2.639370 2.639363 4.538611 5.694439 11 12 13 14 15 11 H 0.000000 12 H 2.487028 0.000000 13 H 5.282610 3.295502 0.000000 14 H 5.969030 5.140722 3.111124 0.000000 15 H 4.830984 2.645115 1.746280 4.148304 0.000000 16 H 5.885300 5.456043 4.148311 1.746280 4.551076 17 S 5.740979 4.338029 2.446085 2.446086 2.452205 18 O 7.091115 5.477383 2.844217 2.844226 3.212426 19 O 5.694476 4.538682 3.583234 3.583230 2.875839 16 17 18 19 16 H 0.000000 17 S 2.452204 0.000000 18 O 3.212425 1.443024 0.000000 19 O 2.875835 1.445401 2.487144 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4570931 0.7256335 0.6484439 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7655815998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000374 0.000000 0.000173 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915567632399E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.95D-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 -0.000230024 -0.000003832 0.001274124 2 6 -0.000230094 0.000003078 0.001274042 3 6 -0.000584609 0.000045825 -0.000119954 4 6 -0.001058181 -0.000010744 -0.001800803 5 6 -0.001057981 0.000011482 -0.001800349 6 6 -0.000584325 -0.000045871 -0.000119331 7 6 -0.000258763 0.000169290 0.001713401 8 6 -0.000258767 -0.000170322 0.001713715 9 1 -0.000048390 0.000003869 -0.000009682 10 1 -0.000108074 0.000004826 -0.000270799 11 1 -0.000108049 -0.000004701 -0.000270721 12 1 -0.000048347 -0.000003873 -0.000009587 13 1 -0.000051873 0.000109047 0.000168361 14 1 -0.000051851 -0.000109187 0.000168364 15 1 -0.000029225 -0.000036408 0.000220174 16 1 -0.000029245 0.000036313 0.000220261 17 16 0.001428427 0.000000098 0.000198054 18 8 -0.000593369 0.000000651 -0.002907181 19 8 0.003902740 0.000000462 0.000357910 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902740 RMS 0.000893064 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003716477 at pt 36 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.52274 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694346 0.712732 -0.397027 2 6 0 -0.694277 -0.712607 -0.397351 3 6 0 -1.860061 -1.413624 -0.113671 4 6 0 -3.024138 -0.697499 0.208861 5 6 0 -3.024210 0.697123 0.209159 6 6 0 -1.860203 1.413507 -0.113053 7 6 0 0.666640 1.314983 -0.535522 8 6 0 0.666763 -1.314664 -0.536153 9 1 0 -1.866853 -2.501719 -0.109395 10 1 0 -3.930626 -1.241600 0.472103 11 1 0 -3.930756 1.241018 0.472626 12 1 0 -1.867106 2.501599 -0.108303 13 1 0 0.917667 1.563688 -1.583408 14 1 0 0.917801 -1.562833 -1.584164 15 1 0 0.767791 2.273614 0.005086 16 1 0 0.768012 -2.273549 0.003985 17 16 0 1.674701 0.000044 0.137816 18 8 0 2.995769 0.000249 -0.443163 19 8 0 1.545094 -0.000314 1.577355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425340 0.000000 3 C 2.441429 1.389586 0.000000 4 C 2.789943 2.407482 1.404257 0.000000 5 C 2.407482 2.789943 2.432019 1.394622 0.000000 6 C 1.389587 2.441428 2.827132 2.432020 1.404257 7 C 1.494714 2.445876 3.742656 4.269195 3.815583 8 C 2.445876 1.494714 2.563810 3.815585 4.269199 9 H 3.433686 2.158419 1.088124 2.166980 3.416656 10 H 3.879215 3.392600 2.158695 1.089524 2.156242 11 H 3.392600 3.879215 3.417404 2.156242 1.089524 12 H 2.158419 3.433686 3.915233 3.416657 2.166980 13 H 2.174905 3.030943 4.329005 4.884979 4.416177 14 H 3.030925 2.174903 3.146606 4.416177 4.884962 15 H 2.176210 3.349196 4.529396 4.821593 4.111720 16 H 3.349205 2.176212 2.767685 4.111728 4.821612 17 S 2.531080 2.531074 3.815265 4.750863 4.750871 18 O 3.758552 3.758551 5.068203 6.095184 6.095187 19 O 3.069480 3.069464 4.056118 4.820448 4.820469 6 7 8 9 10 6 C 0.000000 7 C 2.563811 0.000000 8 C 3.742658 2.629647 0.000000 9 H 3.915233 4.600802 2.830271 0.000000 10 H 3.417404 5.355957 4.707218 2.487005 0.000000 11 H 2.158695 4.707217 5.355962 4.313528 2.482618 12 H 1.088124 2.830273 4.600806 5.003318 4.313528 13 H 3.146595 1.105863 3.073208 5.143325 5.966633 14 H 4.328981 3.073200 1.105863 3.287970 5.276236 15 H 2.767688 1.105198 3.630273 5.455113 5.886421 16 H 4.529415 3.630276 1.105198 2.647156 4.833348 17 S 3.815280 1.788473 1.788472 4.343102 5.750923 18 O 5.068209 2.676172 2.676175 5.478717 7.096115 19 O 4.056158 2.639306 2.639299 4.554507 5.722402 11 12 13 14 15 11 H 0.000000 12 H 2.487005 0.000000 13 H 5.276230 3.287944 0.000000 14 H 5.966613 5.143295 3.126521 0.000000 15 H 4.833342 2.647172 1.746360 4.155303 0.000000 16 H 5.886445 5.455135 4.155310 1.746360 4.547163 17 S 5.750936 4.343127 2.445546 2.445547 2.451371 18 O 7.096121 5.478726 2.839544 2.839553 3.214499 19 O 5.722436 4.554571 3.581925 3.581922 2.871754 16 17 18 19 16 H 0.000000 17 S 2.451371 0.000000 18 O 3.214498 1.443176 0.000000 19 O 2.871750 1.445361 2.487358 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604739 0.7236856 0.6465263 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6589108962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000368 0.000000 0.000181 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920075043198E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.19D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.58D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000226567 -0.000003909 0.001225336 2 6 -0.000226627 0.000003199 0.001225259 3 6 -0.000561474 0.000044945 -0.000128061 4 6 -0.001001382 -0.000010970 -0.001744205 5 6 -0.001001208 0.000011681 -0.001743792 6 6 -0.000561229 -0.000044982 -0.000127493 7 6 -0.000252461 0.000164680 0.001679131 8 6 -0.000252465 -0.000165663 0.001679402 9 1 -0.000046540 0.000003793 -0.000010869 10 1 -0.000101306 0.000004708 -0.000261384 11 1 -0.000101285 -0.000004589 -0.000261314 12 1 -0.000046502 -0.000003796 -0.000010782 13 1 -0.000049312 0.000106975 0.000166568 14 1 -0.000049290 -0.000107108 0.000166567 15 1 -0.000029124 -0.000037078 0.000215948 16 1 -0.000029141 0.000036984 0.000216027 17 16 0.001359814 0.000000085 0.000207651 18 8 -0.000629072 0.000000599 -0.002819498 19 8 0.003805170 0.000000444 0.000325508 ------------------------------------------------------------------- Cartesian Forces: Max 0.003805170 RMS 0.000867021 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003821094 at pt 36 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.76704 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695574 0.712649 -0.389817 2 6 0 -0.695506 -0.712529 -0.390142 3 6 0 -1.863323 -1.413482 -0.114477 4 6 0 -3.030061 -0.697497 0.198552 5 6 0 -3.030133 0.697126 0.198852 6 6 0 -1.863464 1.413364 -0.113856 7 6 0 0.665095 1.315937 -0.525518 8 6 0 0.665218 -1.315624 -0.526148 9 1 0 -1.870100 -2.501586 -0.110213 10 1 0 -3.938741 -1.241642 0.454019 11 1 0 -3.938870 1.241067 0.454548 12 1 0 -1.870350 2.501466 -0.109114 13 1 0 0.914361 1.571478 -1.572320 14 1 0 0.914496 -1.570632 -1.573076 15 1 0 0.765727 2.271568 0.020739 16 1 0 0.765947 -2.271511 0.019643 17 16 0 1.677628 0.000044 0.138255 18 8 0 2.993044 0.000251 -0.455777 19 8 0 1.562021 -0.000312 1.578948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425178 0.000000 3 C 2.441287 1.389649 0.000000 4 C 2.790076 2.407683 1.404243 0.000000 5 C 2.407683 2.790076 2.431930 1.394624 0.000000 6 C 1.389649 2.441287 2.826846 2.431931 1.404243 7 C 1.494587 2.446270 3.743204 4.269939 3.816065 8 C 2.446269 1.494587 2.563702 3.816066 4.269942 9 H 3.433511 2.158416 1.088134 2.166929 3.416571 10 H 3.879362 3.392808 2.158721 1.089521 2.156270 11 H 3.392808 3.879362 3.417355 2.156270 1.089521 12 H 2.158416 3.433511 3.914958 3.416571 2.166929 13 H 2.174348 3.034122 4.330221 4.882899 4.411413 14 H 3.034106 2.174346 3.141415 4.411413 4.882884 15 H 2.175818 3.347963 4.528772 4.822342 4.113289 16 H 3.347972 2.175820 2.768982 4.113297 4.822359 17 S 2.533526 2.533521 3.821029 4.759468 4.759475 18 O 3.757361 3.757361 5.069460 6.098590 6.098592 19 O 3.079137 3.079122 4.074029 4.845491 4.845509 6 7 8 9 10 6 C 0.000000 7 C 2.563702 0.000000 8 C 3.743207 2.631562 0.000000 9 H 3.914958 4.601432 2.829725 0.000000 10 H 3.417355 5.356866 4.707721 2.486985 0.000000 11 H 2.158721 4.707720 5.356870 4.313492 2.482709 12 H 1.088134 2.829727 4.601435 5.003052 4.313492 13 H 3.141405 1.105996 3.080893 5.145952 5.964251 14 H 4.330199 3.080886 1.105996 3.280339 5.269845 15 H 2.768985 1.105330 3.630033 5.454148 5.887478 16 H 4.528789 3.630035 1.105330 2.649253 4.835639 17 S 3.821043 1.788125 1.788124 4.348133 5.760650 18 O 5.069464 2.674927 2.674930 5.479851 7.100681 19 O 4.074066 2.639273 2.639267 4.570458 5.750195 11 12 13 14 15 11 H 0.000000 12 H 2.486985 0.000000 13 H 5.269839 3.280315 0.000000 14 H 5.964233 5.145924 3.142109 0.000000 15 H 4.835634 2.649268 1.746440 4.162316 0.000000 16 H 5.887500 5.454169 4.162323 1.746440 4.543079 17 S 5.760662 4.348155 2.445004 2.445005 2.450550 18 O 7.100686 5.479859 2.834844 2.834853 3.216657 19 O 5.750225 4.570516 3.580569 3.580566 2.867671 16 17 18 19 16 H 0.000000 17 S 2.450550 0.000000 18 O 3.216658 1.443327 0.000000 19 O 2.867667 1.445324 2.487556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637267 0.7217766 0.6446517 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5539873955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924451088406E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.16D-08 Max=9.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000222401 -0.000003797 0.001179153 2 6 -0.000222455 0.000003127 0.001179079 3 6 -0.000538160 0.000044071 -0.000134163 4 6 -0.000946948 -0.000011084 -0.001689439 5 6 -0.000946798 0.000011771 -0.001689064 6 6 -0.000537948 -0.000044098 -0.000133647 7 6 -0.000245823 0.000160483 0.001644773 8 6 -0.000245825 -0.000161426 0.001645008 9 1 -0.000044647 0.000003718 -0.000011760 10 1 -0.000094852 0.000004608 -0.000252389 11 1 -0.000094834 -0.000004494 -0.000252326 12 1 -0.000044615 -0.000003720 -0.000011681 13 1 -0.000046931 0.000104968 0.000164767 14 1 -0.000046910 -0.000105093 0.000164761 15 1 -0.000028930 -0.000037758 0.000211723 16 1 -0.000028947 0.000037667 0.000211795 17 16 0.001293886 0.000000075 0.000213673 18 8 -0.000661436 0.000000557 -0.002732394 19 8 0.003704577 0.000000425 0.000292130 ------------------------------------------------------------------- Cartesian Forces: Max 0.003704577 RMS 0.000841261 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003939432 at pt 48 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.01134 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696813 0.712565 -0.382666 2 6 0 -0.696745 -0.712448 -0.382992 3 6 0 -1.866542 -1.413339 -0.115339 4 6 0 -3.035835 -0.697498 0.188263 5 6 0 -3.035906 0.697131 0.188565 6 6 0 -1.866682 1.413222 -0.114715 7 6 0 0.663545 1.316895 -0.515423 8 6 0 0.663667 -1.316588 -0.516051 9 1 0 -1.873307 -2.501453 -0.111111 10 1 0 -3.946619 -1.241683 0.436019 11 1 0 -3.946746 1.241116 0.436552 12 1 0 -1.873555 2.501333 -0.110007 13 1 0 0.911128 1.579368 -1.561048 14 1 0 0.911265 -1.578531 -1.561806 15 1 0 0.763621 2.269435 0.036572 16 1 0 0.763839 -2.269385 0.035481 17 16 0 1.680492 0.000044 0.138717 18 8 0 2.990095 0.000254 -0.468376 19 8 0 1.578992 -0.000310 1.580439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425013 0.000000 3 C 2.441147 1.389716 0.000000 4 C 2.790208 2.407883 1.404225 0.000000 5 C 2.407883 2.790208 2.431841 1.394628 0.000000 6 C 1.389716 2.441147 2.826561 2.431841 1.404226 7 C 1.494460 2.446663 3.743739 4.270639 3.816496 8 C 2.446662 1.494460 2.563570 3.816497 4.270642 9 H 3.433336 2.158416 1.088144 2.166876 3.416487 10 H 3.879506 3.393015 2.158745 1.089517 2.156300 11 H 3.393015 3.879506 3.417303 2.156300 1.089517 12 H 2.158416 3.433336 3.914682 3.416487 2.166876 13 H 2.173800 3.037349 4.331491 4.880853 4.406650 14 H 3.037335 2.173798 3.136202 4.406649 4.880839 15 H 2.175424 3.346689 4.528096 4.823024 4.114808 16 H 3.346696 2.175426 2.770283 4.114814 4.823040 17 S 2.535963 2.535958 3.826702 4.767889 4.767895 18 O 3.756065 3.756065 5.070484 6.101628 6.101630 19 O 3.088893 3.088880 4.091946 4.870406 4.870423 6 7 8 9 10 6 C 0.000000 7 C 2.563570 0.000000 8 C 3.743741 2.633482 0.000000 9 H 3.914682 4.602050 2.829156 0.000000 10 H 3.417303 5.357720 4.708162 2.486965 0.000000 11 H 2.158745 4.708160 5.357724 4.313457 2.482799 12 H 1.088144 2.829157 4.602053 5.002787 4.313457 13 H 3.136194 1.106129 3.088659 5.148640 5.961905 14 H 4.331471 3.088652 1.106130 3.272635 5.263440 15 H 2.770285 1.105462 3.629730 5.453125 5.888451 16 H 4.528111 3.629732 1.105461 2.651393 4.837873 17 S 3.826714 1.787786 1.787785 4.353090 5.770152 18 O 5.070487 2.673685 2.673688 5.480771 7.104811 19 O 4.091979 2.639263 2.639257 4.586440 5.777809 11 12 13 14 15 11 H 0.000000 12 H 2.486965 0.000000 13 H 5.263436 3.272613 0.000000 14 H 5.961888 5.148615 3.157899 0.000000 15 H 4.837869 2.651407 1.746522 4.169346 0.000000 16 H 5.888471 5.453143 4.169352 1.746523 4.538819 17 S 5.770162 4.353110 2.444461 2.444461 2.449739 18 O 7.104815 5.480777 2.830130 2.830139 3.218904 19 O 5.777837 4.586492 3.579158 3.579155 2.863581 16 17 18 19 16 H 0.000000 17 S 2.449738 0.000000 18 O 3.218904 1.443475 0.000000 19 O 2.863577 1.445291 2.487741 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668591 0.7199073 0.6428198 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4509149261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000355 0.000000 0.000196 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928697742807E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.13D-08 Max=9.41D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000217675 -0.000003648 0.001135159 2 6 -0.000217722 0.000003014 0.001135090 3 6 -0.000515017 0.000043204 -0.000138608 4 6 -0.000894718 -0.000011220 -0.001636267 5 6 -0.000894587 0.000011883 -0.001635929 6 6 -0.000514836 -0.000043223 -0.000138140 7 6 -0.000238965 0.000156479 0.001610170 8 6 -0.000238967 -0.000157382 0.001610372 9 1 -0.000042740 0.000003646 -0.000012416 10 1 -0.000088695 0.000004523 -0.000243754 11 1 -0.000088681 -0.000004413 -0.000243697 12 1 -0.000042712 -0.000003647 -0.000012344 13 1 -0.000044707 0.000102960 0.000162924 14 1 -0.000044688 -0.000103079 0.000162915 15 1 -0.000028659 -0.000038435 0.000207446 16 1 -0.000028674 0.000038345 0.000207512 17 16 0.001230522 0.000000063 0.000217004 18 8 -0.000690629 0.000000522 -0.002645860 19 8 0.003602150 0.000000407 0.000258425 ------------------------------------------------------------------- Cartesian Forces: Max 0.003602150 RMS 0.000815818 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004071212 at pt 48 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.25565 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698060 0.712479 -0.375568 2 6 0 -0.697992 -0.712366 -0.375894 3 6 0 -1.869715 -1.413197 -0.116252 4 6 0 -3.041461 -0.697500 0.177990 5 6 0 -3.041531 0.697137 0.178294 6 6 0 -1.869854 1.413079 -0.115625 7 6 0 0.661990 1.317856 -0.505238 8 6 0 0.662113 -1.317554 -0.505865 9 1 0 -1.876469 -2.501321 -0.112080 10 1 0 -3.954265 -1.241723 0.418092 11 1 0 -3.954391 1.241164 0.418629 12 1 0 -1.876715 2.501201 -0.110971 13 1 0 0.907963 1.587361 -1.549594 14 1 0 0.908101 -1.586532 -1.550354 15 1 0 0.761475 2.267210 0.052586 16 1 0 0.761693 -2.267167 0.051500 17 16 0 1.683295 0.000044 0.139199 18 8 0 2.986925 0.000256 -0.480955 19 8 0 1.595997 -0.000308 1.581820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424845 0.000000 3 C 2.441007 1.389789 0.000000 4 C 2.790339 2.408081 1.404203 0.000000 5 C 2.408081 2.790339 2.431751 1.394637 0.000000 6 C 1.389789 2.441007 2.826276 2.431751 1.404203 7 C 1.494333 2.447056 3.744261 4.271300 3.816880 8 C 2.447056 1.494333 2.563416 3.816881 4.271303 9 H 3.433160 2.158418 1.088154 2.166822 3.416404 10 H 3.879649 3.393221 2.158767 1.089514 2.156331 11 H 3.393221 3.879649 3.417250 2.156331 1.089514 12 H 2.158418 3.433160 3.914407 3.416404 2.166822 13 H 2.173261 3.040626 4.332818 4.878840 4.401885 14 H 3.040613 2.173260 3.130968 4.401885 4.878828 15 H 2.175028 3.345371 4.527368 4.823645 4.116282 16 H 3.345378 2.175030 2.771591 4.116289 4.823659 17 S 2.538385 2.538381 3.832282 4.776127 4.776132 18 O 3.754662 3.754662 5.071274 6.104303 6.104304 19 O 3.098731 3.098719 4.109850 4.895184 4.895199 6 7 8 9 10 6 C 0.000000 7 C 2.563416 0.000000 8 C 3.744263 2.635410 0.000000 9 H 3.914407 4.602658 2.828563 0.000000 10 H 3.417250 5.358525 4.708545 2.486947 0.000000 11 H 2.158767 4.708543 5.358529 4.313421 2.482887 12 H 1.088153 2.828564 4.602660 5.002522 4.313421 13 H 3.130960 1.106262 3.096506 5.151391 5.959594 14 H 4.332800 3.096500 1.106263 3.264859 5.257022 15 H 2.771593 1.105593 3.629363 5.452041 5.889347 16 H 4.527382 3.629365 1.105593 2.653580 4.840061 17 S 3.832293 1.787453 1.787452 4.357969 5.779433 18 O 5.071276 2.672449 2.672452 5.481475 7.108511 19 O 4.109879 2.639268 2.639262 4.602433 5.805237 11 12 13 14 15 11 H 0.000000 12 H 2.486947 0.000000 13 H 5.257018 3.264838 0.000000 14 H 5.959579 5.151368 3.173894 0.000000 15 H 4.840056 2.653592 1.746606 4.176391 0.000000 16 H 5.889364 5.452057 4.176396 1.746606 4.534377 17 S 5.779442 4.357986 2.443918 2.443919 2.448937 18 O 7.108514 5.481479 2.825416 2.825424 3.221238 19 O 5.805262 4.602479 3.577687 3.577684 2.859479 16 17 18 19 16 H 0.000000 17 S 2.448937 0.000000 18 O 3.221239 1.443622 0.000000 19 O 2.859475 1.445260 2.487916 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698774 0.7180782 0.6410301 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3497650828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000348 0.000000 0.000204 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932816956404E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.09D-08 Max=8.93D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.44D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.76D-09 Max=3.67D-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 -0.000212560 -0.000003443 0.001093042 2 6 -0.000212603 0.000002840 0.001092978 3 6 -0.000492156 0.000042345 -0.000141717 4 6 -0.000844618 -0.000011353 -0.001584488 5 6 -0.000844506 0.000011996 -0.001584183 6 6 -0.000491999 -0.000042355 -0.000141295 7 6 -0.000231970 0.000152540 0.001575262 8 6 -0.000231970 -0.000153407 0.001575432 9 1 -0.000040839 0.000003575 -0.000012883 10 1 -0.000082818 0.000004448 -0.000235429 11 1 -0.000082805 -0.000004342 -0.000235378 12 1 -0.000040815 -0.000003575 -0.000012818 13 1 -0.000042620 0.000100914 0.000161022 14 1 -0.000042602 -0.000101026 0.000161011 15 1 -0.000028319 -0.000039096 0.000203090 16 1 -0.000028333 0.000039008 0.000203151 17 16 0.001169606 0.000000054 0.000218298 18 8 -0.000716810 0.000000491 -0.002559958 19 8 0.003498737 0.000000388 0.000224862 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498737 RMS 0.000790719 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004215531 at pt 48 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.49995 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699313 0.712392 -0.368518 2 6 0 -0.699246 -0.712283 -0.368844 3 6 0 -1.872840 -1.413055 -0.117208 4 6 0 -3.046940 -0.697503 0.167730 5 6 0 -3.047009 0.697144 0.168036 6 6 0 -1.872978 1.412937 -0.116579 7 6 0 0.660432 1.318820 -0.494964 8 6 0 0.660555 -1.318524 -0.495590 9 1 0 -1.879583 -2.501189 -0.113110 10 1 0 -3.961685 -1.241762 0.400230 11 1 0 -3.961809 1.241211 0.400771 12 1 0 -1.879827 2.501069 -0.111996 13 1 0 0.904862 1.595457 -1.537958 14 1 0 0.905002 -1.594636 -1.538719 15 1 0 0.759293 2.264891 0.068778 16 1 0 0.759510 -2.264857 0.067696 17 16 0 1.686036 0.000045 0.139697 18 8 0 2.983537 0.000259 -0.493511 19 8 0 1.613025 -0.000306 1.583085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424675 0.000000 3 C 2.440870 1.389866 0.000000 4 C 2.790470 2.408278 1.404177 0.000000 5 C 2.408278 2.790470 2.431661 1.394648 0.000000 6 C 1.389866 2.440870 2.825992 2.431662 1.404177 7 C 1.494206 2.447450 3.744771 4.271924 3.817220 8 C 2.447449 1.494206 2.563240 3.817222 4.271926 9 H 3.432983 2.158421 1.088163 2.166766 3.416323 10 H 3.879789 3.393426 2.158786 1.089510 2.156364 11 H 3.393426 3.879790 3.417195 2.156364 1.089510 12 H 2.158422 3.432983 3.914133 3.416323 2.166766 13 H 2.172733 3.043953 4.334201 4.876861 4.397120 14 H 3.043941 2.172732 3.125711 4.397120 4.876850 15 H 2.174630 3.344012 4.526589 4.824208 4.117720 16 H 3.344018 2.174631 2.772909 4.117726 4.824221 17 S 2.540789 2.540786 3.837766 4.784184 4.784189 18 O 3.753151 3.753151 5.071830 6.106617 6.106618 19 O 3.108633 3.108623 4.127725 4.919816 4.919829 6 7 8 9 10 6 C 0.000000 7 C 2.563240 0.000000 8 C 3.744772 2.637345 0.000000 9 H 3.914133 4.603256 2.827948 0.000000 10 H 3.417195 5.359284 4.708874 2.486930 0.000000 11 H 2.158786 4.708873 5.359287 4.313386 2.482973 12 H 1.088163 2.827949 4.603258 5.002258 4.313386 13 H 3.125704 1.106395 3.104433 5.154205 5.957320 14 H 4.334184 3.104427 1.106395 3.257010 5.250589 15 H 2.772911 1.105725 3.628929 5.450897 5.890171 16 H 4.526601 3.628931 1.105725 2.655816 4.842209 17 S 3.837776 1.787128 1.787127 4.362765 5.788499 18 O 5.071831 2.671221 2.671224 5.481960 7.111786 19 O 4.127751 2.639283 2.639278 4.618420 5.832474 11 12 13 14 15 11 H 0.000000 12 H 2.486930 0.000000 13 H 5.250585 3.256992 0.000000 14 H 5.957306 5.154184 3.190093 0.000000 15 H 4.842205 2.655827 1.746692 4.183447 0.000000 16 H 5.890187 5.450912 4.183452 1.746692 4.529748 17 S 5.788507 4.362780 2.443378 2.443379 2.448145 18 O 7.111789 5.481963 2.820712 2.820719 3.223661 19 O 5.832496 4.618462 3.576152 3.576150 2.855364 16 17 18 19 16 H 0.000000 17 S 2.448145 0.000000 18 O 3.223662 1.443766 0.000000 19 O 2.855360 1.445234 2.488083 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4727870 0.7162894 0.6392824 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2505866887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000342 0.000000 0.000212 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936810666556E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.06D-08 Max=8.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207153 -0.000003219 0.001052550 2 6 -0.000207190 0.000002648 0.001052488 3 6 -0.000469705 0.000041491 -0.000143730 4 6 -0.000796543 -0.000011487 -0.001533951 5 6 -0.000796446 0.000012111 -0.001533678 6 6 -0.000469569 -0.000041497 -0.000143352 7 6 -0.000224897 0.000148596 0.001540037 8 6 -0.000224896 -0.000149430 0.001540183 9 1 -0.000038956 0.000003505 -0.000013197 10 1 -0.000077204 0.000004383 -0.000227372 11 1 -0.000077193 -0.000004281 -0.000227328 12 1 -0.000038936 -0.000003504 -0.000013139 13 1 -0.000040653 0.000098807 0.000159054 14 1 -0.000040635 -0.000098915 0.000159039 15 1 -0.000027923 -0.000039735 0.000198645 16 1 -0.000027937 0.000039649 0.000198700 17 16 0.001111024 0.000000047 0.000218043 18 8 -0.000740136 0.000000465 -0.002474772 19 8 0.003394949 0.000000368 0.000191779 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394949 RMS 0.000765981 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004371904 at pt 48 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.74425 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700570 0.712304 -0.361512 2 6 0 -0.700503 -0.712199 -0.361839 3 6 0 -1.875914 -1.412913 -0.118206 4 6 0 -3.052275 -0.697508 0.157483 5 6 0 -3.052343 0.697154 0.157791 6 6 0 -1.876051 1.412796 -0.117573 7 6 0 0.658873 1.319788 -0.484602 8 6 0 0.658996 -1.319497 -0.485228 9 1 0 -1.882646 -2.501058 -0.114193 10 1 0 -3.968884 -1.241801 0.382427 11 1 0 -3.969006 1.241257 0.382971 12 1 0 -1.882889 2.500938 -0.113074 13 1 0 0.901822 1.603653 -1.526139 14 1 0 0.901963 -1.602841 -1.526902 15 1 0 0.757079 2.262477 0.085145 16 1 0 0.757295 -2.262450 0.084068 17 16 0 1.688716 0.000045 0.140208 18 8 0 2.979931 0.000261 -0.506040 19 8 0 1.630070 -0.000304 1.584229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424503 0.000000 3 C 2.440734 1.389946 0.000000 4 C 2.790599 2.408473 1.404148 0.000000 5 C 2.408473 2.790599 2.431572 1.394662 0.000000 6 C 1.389946 2.440734 2.825709 2.431572 1.404148 7 C 1.494079 2.447844 3.745270 4.272513 3.817521 8 C 2.447844 1.494079 2.563045 3.817522 4.272515 9 H 3.432807 2.158427 1.088173 2.166709 3.416244 10 H 3.879928 3.393630 2.158803 1.089507 2.156398 11 H 3.393630 3.879929 3.417138 2.156398 1.089507 12 H 2.158427 3.432807 3.913860 3.416244 2.166709 13 H 2.172215 3.047328 4.335639 4.874916 4.392355 14 H 3.047317 2.172214 3.120433 4.392354 4.874905 15 H 2.174231 3.342609 4.525759 4.824720 4.119127 16 H 3.342614 2.174232 2.774242 4.119132 4.824731 17 S 2.543172 2.543169 3.843152 4.792064 4.792068 18 O 3.751530 3.751531 5.072150 6.108572 6.108573 19 O 3.118589 3.118579 4.145560 4.944294 4.944306 6 7 8 9 10 6 C 0.000000 7 C 2.563045 0.000000 8 C 3.745271 2.639285 0.000000 9 H 3.913860 4.603844 2.827312 0.000000 10 H 3.417138 5.360000 4.709153 2.486915 0.000000 11 H 2.158803 4.709152 5.360003 4.313350 2.483058 12 H 1.088173 2.827313 4.603846 5.001995 4.313350 13 H 3.120426 1.106527 3.112438 5.157083 5.955082 14 H 4.335624 3.112433 1.106527 3.249091 5.244143 15 H 2.774243 1.105857 3.628427 5.449692 5.890930 16 H 4.525771 3.628429 1.105857 2.658106 4.844327 17 S 3.843161 1.786809 1.786809 4.367478 5.797352 18 O 5.072152 2.670004 2.670007 5.482225 7.114641 19 O 4.145584 2.639305 2.639300 4.634391 5.859515 11 12 13 14 15 11 H 0.000000 12 H 2.486915 0.000000 13 H 5.244139 3.249074 0.000000 14 H 5.955069 5.157063 3.206493 0.000000 15 H 4.844324 2.658116 1.746779 4.190509 0.000000 16 H 5.890944 5.449706 4.190513 1.746779 4.524927 17 S 5.797359 4.367491 2.442842 2.442842 2.447362 18 O 7.114643 5.482227 2.816027 2.816034 3.226173 19 O 5.859535 4.634428 3.574550 3.574548 2.851236 16 17 18 19 16 H 0.000000 17 S 2.447362 0.000000 18 O 3.226174 1.443908 0.000000 19 O 2.851232 1.445211 2.488242 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4755922 0.7145411 0.6375761 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1534136166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000335 0.000000 0.000220 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940680806021E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=7.03D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-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 -0.000201600 -0.000002862 0.001013502 2 6 -0.000201632 0.000002317 0.001013446 3 6 -0.000447592 0.000040647 -0.000144886 4 6 -0.000750477 -0.000011510 -0.001484513 5 6 -0.000750392 0.000012114 -0.001484267 6 6 -0.000447477 -0.000040644 -0.000144547 7 6 -0.000217783 0.000144597 0.001504520 8 6 -0.000217782 -0.000145400 0.001504643 9 1 -0.000037102 0.000003436 -0.000013392 10 1 -0.000071841 0.000004324 -0.000219555 11 1 -0.000071832 -0.000004226 -0.000219515 12 1 -0.000037085 -0.000003435 -0.000013340 13 1 -0.000038791 0.000096638 0.000157018 14 1 -0.000038776 -0.000096741 0.000157002 15 1 -0.000027481 -0.000040348 0.000194109 16 1 -0.000027494 0.000040264 0.000194160 17 16 0.001054673 0.000000039 0.000216593 18 8 -0.000760762 0.000000442 -0.002390396 19 8 0.003291224 0.000000349 0.000159417 ------------------------------------------------------------------- Cartesian Forces: Max 0.003291224 RMS 0.000741617 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004540608 at pt 48 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.98855 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701829 0.712216 -0.354547 2 6 0 -0.701762 -0.712114 -0.354874 3 6 0 -1.878936 -1.412772 -0.119240 4 6 0 -3.057466 -0.697515 0.147246 5 6 0 -3.057534 0.697164 0.147555 6 6 0 -1.879072 1.412655 -0.118605 7 6 0 0.657312 1.320757 -0.474155 8 6 0 0.657435 -1.320472 -0.474780 9 1 0 -1.885656 -2.500927 -0.115323 10 1 0 -3.975863 -1.241839 0.364676 11 1 0 -3.975985 1.241302 0.365223 12 1 0 -1.885896 2.500807 -0.114200 13 1 0 0.898840 1.611947 -1.514139 14 1 0 0.898983 -1.611143 -1.514904 15 1 0 0.754834 2.259964 0.101684 16 1 0 0.755049 -2.259944 0.100610 17 16 0 1.691337 0.000045 0.140731 18 8 0 2.976109 0.000264 -0.518537 19 8 0 1.647124 -0.000303 1.585246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424330 0.000000 3 C 2.440599 1.390030 0.000000 4 C 2.790727 2.408667 1.404115 0.000000 5 C 2.408667 2.790727 2.431482 1.394679 0.000000 6 C 1.390030 2.440599 2.825427 2.431482 1.404115 7 C 1.493953 2.448239 3.745758 4.273071 3.817783 8 C 2.448239 1.493953 2.562832 3.817784 4.273072 9 H 3.432631 2.158435 1.088182 2.166651 3.416166 10 H 3.880066 3.393832 2.158818 1.089504 2.156433 11 H 3.393832 3.880066 3.417079 2.156433 1.089504 12 H 2.158435 3.432631 3.913589 3.416166 2.166651 13 H 2.171707 3.050751 4.337131 4.873003 4.387590 14 H 3.050741 2.171706 3.115134 4.387589 4.872994 15 H 2.173831 3.341162 4.524881 4.825182 4.120509 16 H 3.341167 2.173832 2.775592 4.120513 4.825192 17 S 2.545532 2.545529 3.848439 4.799766 4.799770 18 O 3.749800 3.749801 5.072235 6.110170 6.110171 19 O 3.128588 3.128579 4.163345 4.968613 4.968624 6 7 8 9 10 6 C 0.000000 7 C 2.562831 0.000000 8 C 3.745759 2.641230 0.000000 9 H 3.913589 4.604423 2.826657 0.000000 10 H 3.417079 5.360676 4.709387 2.486900 0.000000 11 H 2.158818 4.709386 5.360679 4.313314 2.483141 12 H 1.088182 2.826658 4.604425 5.001734 4.313314 13 H 3.115128 1.106658 3.120517 5.160022 5.952879 14 H 4.337118 3.120513 1.106658 3.241104 5.237684 15 H 2.775594 1.105988 3.627853 5.448427 5.891628 16 H 4.524891 3.627855 1.105988 2.660455 4.846422 17 S 3.848447 1.786498 1.786497 4.372104 5.805996 18 O 5.072236 2.668800 2.668803 5.482270 7.117078 19 O 4.163366 2.639330 2.639325 4.650332 5.886357 11 12 13 14 15 11 H 0.000000 12 H 2.486900 0.000000 13 H 5.237681 3.241089 0.000000 14 H 5.952868 5.160005 3.223090 0.000000 15 H 4.846419 2.660464 1.746867 4.197571 0.000000 16 H 5.891641 5.448439 4.197575 1.746868 4.519909 17 S 5.806002 4.372116 2.442309 2.442310 2.446589 18 O 7.117080 5.482272 2.811369 2.811375 3.228774 19 O 5.886374 4.650366 3.572879 3.572877 2.847094 16 17 18 19 16 H 0.000000 17 S 2.446589 0.000000 18 O 3.228775 1.444048 0.000000 19 O 2.847090 1.445192 2.488393 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4782969 0.7128332 0.6359108 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0582696883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000329 0.000000 0.000227 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944429307220E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.99D-08 Max=7.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000195886 -0.000002503 0.000975728 2 6 -0.000195915 0.000001985 0.000975679 3 6 -0.000426011 0.000039808 -0.000145310 4 6 -0.000706268 -0.000011550 -0.001436106 5 6 -0.000706195 0.000012137 -0.001435884 6 6 -0.000425911 -0.000039802 -0.000145006 7 6 -0.000210664 0.000140534 0.001468755 8 6 -0.000210661 -0.000141309 0.001468859 9 1 -0.000035284 0.000003369 -0.000013488 10 1 -0.000066716 0.000004271 -0.000211949 11 1 -0.000066708 -0.000004177 -0.000211913 12 1 -0.000035269 -0.000003367 -0.000013442 13 1 -0.000037024 0.000094399 0.000154917 14 1 -0.000037009 -0.000094497 0.000154899 15 1 -0.000027000 -0.000040931 0.000189485 16 1 -0.000027011 0.000040849 0.000189533 17 16 0.001000470 0.000000032 0.000214211 18 8 -0.000778829 0.000000422 -0.002306922 19 8 0.003187890 0.000000330 0.000127954 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187890 RMS 0.000717639 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004722128 at pt 48 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.23285 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703090 0.712127 -0.347621 2 6 0 -0.703023 -0.712029 -0.347948 3 6 0 -1.881904 -1.412633 -0.120308 4 6 0 -3.062514 -0.697522 0.137018 5 6 0 -3.062582 0.697176 0.137329 6 6 0 -1.882039 1.412515 -0.119672 7 6 0 0.655751 1.321728 -0.463624 8 6 0 0.655874 -1.321449 -0.464248 9 1 0 -1.888609 -2.500797 -0.116495 10 1 0 -3.982628 -1.241876 0.346975 11 1 0 -3.982749 1.241346 0.347525 12 1 0 -1.888849 2.500677 -0.115368 13 1 0 0.895914 1.620337 -1.501957 14 1 0 0.896058 -1.619540 -1.502724 15 1 0 0.752561 2.257350 0.118390 16 1 0 0.752775 -2.257338 0.117321 17 16 0 1.693898 0.000045 0.141263 18 8 0 2.972072 0.000266 -0.530999 19 8 0 1.664183 -0.000301 1.586134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424156 0.000000 3 C 2.440466 1.390117 0.000000 4 C 2.790854 2.408859 1.404080 0.000000 5 C 2.408859 2.790854 2.431392 1.394697 0.000000 6 C 1.390117 2.440466 2.825148 2.431392 1.404080 7 C 1.493827 2.448635 3.746236 4.273598 3.818011 8 C 2.448635 1.493827 2.562601 3.818012 4.273599 9 H 3.432456 2.158443 1.088192 2.166592 3.416089 10 H 3.880201 3.394034 2.158832 1.089501 2.156468 11 H 3.394034 3.880201 3.417020 2.156468 1.089501 12 H 2.158443 3.432456 3.913319 3.416089 2.166592 13 H 2.171209 3.054221 4.338678 4.871125 4.382827 14 H 3.054212 2.171208 3.109816 4.382826 4.871116 15 H 2.173430 3.339671 4.523953 4.825599 4.121870 16 H 3.339676 2.173432 2.776964 4.121874 4.825609 17 S 2.547865 2.547863 3.853626 4.807293 4.807297 18 O 3.747958 3.747959 5.072084 6.111414 6.111415 19 O 3.138621 3.138614 4.181071 4.992767 4.992776 6 7 8 9 10 6 C 0.000000 7 C 2.562601 0.000000 8 C 3.746237 2.643177 0.000000 9 H 3.913319 4.604994 2.825985 0.000000 10 H 3.417020 5.361315 4.709577 2.486886 0.000000 11 H 2.158832 4.709576 5.361317 4.313278 2.483222 12 H 1.088191 2.825985 4.604995 5.001474 4.313278 13 H 3.109811 1.106789 3.128668 5.163024 5.950712 14 H 4.338666 3.128664 1.106789 3.233051 5.231214 15 H 2.776965 1.106120 3.627205 5.447101 5.892270 16 H 4.523962 3.627206 1.106119 2.662866 4.848500 17 S 3.853632 1.786193 1.786192 4.376643 5.814433 18 O 5.072084 2.667611 2.667613 5.482094 7.119102 19 O 4.181090 2.639357 2.639353 4.666236 5.912994 11 12 13 14 15 11 H 0.000000 12 H 2.486886 0.000000 13 H 5.231211 3.233037 0.000000 14 H 5.950702 5.163008 3.239877 0.000000 15 H 4.848497 2.662874 1.746958 4.204626 0.000000 16 H 5.892281 5.447112 4.204630 1.746958 4.514688 17 S 5.814438 4.376653 2.441782 2.441782 2.445826 18 O 7.119103 5.482095 2.806746 2.806752 3.231465 19 O 5.913010 4.666266 3.571136 3.571134 2.842941 16 17 18 19 16 H 0.000000 17 S 2.445825 0.000000 18 O 3.231466 1.444184 0.000000 19 O 2.842937 1.445176 2.488539 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809042 0.7111655 0.6342861 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9651730792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000322 0.000000 0.000235 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948058104997E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.96D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000190090 -0.000002096 0.000939119 2 6 -0.000190114 0.000001602 0.000939071 3 6 -0.000404922 0.000038976 -0.000145147 4 6 -0.000663878 -0.000011543 -0.001388640 5 6 -0.000663816 0.000012113 -0.001388442 6 6 -0.000404838 -0.000038965 -0.000144877 7 6 -0.000203560 0.000136410 0.001432777 8 6 -0.000203558 -0.000137158 0.001432863 9 1 -0.000033508 0.000003301 -0.000013508 10 1 -0.000061820 0.000004223 -0.000204538 11 1 -0.000061814 -0.000004131 -0.000204506 12 1 -0.000033495 -0.000003300 -0.000013466 13 1 -0.000035345 0.000092095 0.000152751 14 1 -0.000035330 -0.000092190 0.000152731 15 1 -0.000026487 -0.000041482 0.000184780 16 1 -0.000026498 0.000041402 0.000184825 17 16 0.000948307 0.000000026 0.000211137 18 8 -0.000794425 0.000000405 -0.002224465 19 8 0.003085192 0.000000312 0.000097535 ------------------------------------------------------------------- Cartesian Forces: Max 0.003085192 RMS 0.000694053 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004915484 at pt 48 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.47716 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704350 0.712038 -0.340732 2 6 0 -0.704284 -0.711943 -0.341060 3 6 0 -1.884816 -1.412494 -0.121408 4 6 0 -3.067421 -0.697530 0.126799 5 6 0 -3.067488 0.697188 0.127111 6 6 0 -1.884951 1.412376 -0.120770 7 6 0 0.654190 1.322699 -0.453010 8 6 0 0.654313 -1.322426 -0.453633 9 1 0 -1.891506 -2.500668 -0.117705 10 1 0 -3.989180 -1.241912 0.329321 11 1 0 -3.989300 1.241390 0.329874 12 1 0 -1.891745 2.500548 -0.116575 13 1 0 0.893042 1.628818 -1.489595 14 1 0 0.893187 -1.628030 -1.490365 15 1 0 0.750261 2.254632 0.135260 16 1 0 0.750475 -2.254628 0.134194 17 16 0 1.696399 0.000045 0.141804 18 8 0 2.967822 0.000268 -0.543424 19 8 0 1.681242 -0.000299 1.586888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423981 0.000000 3 C 2.440335 1.390207 0.000000 4 C 2.790980 2.409049 1.404042 0.000000 5 C 2.409049 2.790980 2.431303 1.394718 0.000000 6 C 1.390207 2.440335 2.824870 2.431303 1.404042 7 C 1.493702 2.449031 3.746704 4.274096 3.818206 8 C 2.449031 1.493702 2.562355 3.818206 4.274097 9 H 3.432282 2.158453 1.088201 2.166532 3.416014 10 H 3.880335 3.394234 2.158843 1.089498 2.156505 11 H 3.394234 3.880335 3.416959 2.156505 1.089498 12 H 2.158453 3.432282 3.913051 3.416014 2.166532 13 H 2.170722 3.057735 4.340277 4.869280 4.378067 14 H 3.057728 2.170721 3.104481 4.378067 4.869273 15 H 2.173030 3.338136 4.522977 4.825975 4.123216 16 H 3.338140 2.173031 2.778360 4.123219 4.825983 17 S 2.550171 2.550169 3.858710 4.814646 4.814649 18 O 3.746004 3.746005 5.071695 6.112305 6.112305 19 O 3.148682 3.148675 4.198731 5.016751 5.016759 6 7 8 9 10 6 C 0.000000 7 C 2.562355 0.000000 8 C 3.746705 2.645125 0.000000 9 H 3.913051 4.605555 2.825296 0.000000 10 H 3.416959 5.361918 4.709727 2.486873 0.000000 11 H 2.158843 4.709726 5.361919 4.313243 2.483302 12 H 1.088201 2.825296 4.605556 5.001216 4.313243 13 H 3.104476 1.106918 3.136885 5.166086 5.948583 14 H 4.340266 3.136882 1.106918 3.224936 5.224735 15 H 2.778361 1.106250 3.626478 5.445714 5.892859 16 H 4.522986 3.626479 1.106250 2.665343 4.850567 17 S 3.858716 1.785894 1.785894 4.381092 5.822665 18 O 5.071695 2.666438 2.666440 5.481695 7.120714 19 O 4.198747 2.639384 2.639380 4.682095 5.939425 11 12 13 14 15 11 H 0.000000 12 H 2.486873 0.000000 13 H 5.224733 3.224924 0.000000 14 H 5.948573 5.166072 3.256848 0.000000 15 H 4.850565 2.665350 1.747050 4.211668 0.000000 16 H 5.892869 5.445724 4.211671 1.747050 4.509260 17 S 5.822670 4.381101 2.441260 2.441260 2.445073 18 O 7.120715 5.481695 2.802165 2.802170 3.234245 19 O 5.939438 4.682121 3.569318 3.569317 2.838779 16 17 18 19 16 H 0.000000 17 S 2.445073 0.000000 18 O 3.234246 1.444318 0.000000 19 O 2.838775 1.445163 2.488678 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834171 0.7095380 0.6327017 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8741354518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000316 0.000000 0.000243 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951569137478E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.93D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184213 -0.000001682 0.000903565 2 6 -0.000184235 0.000001210 0.000903524 3 6 -0.000384406 0.000038153 -0.000144488 4 6 -0.000623217 -0.000011545 -0.001342082 5 6 -0.000623165 0.000012097 -0.001341905 6 6 -0.000384333 -0.000038136 -0.000144247 7 6 -0.000196487 0.000132210 0.001396647 8 6 -0.000196483 -0.000132930 0.001396718 9 1 -0.000031775 0.000003235 -0.000013462 10 1 -0.000057143 0.000004178 -0.000197301 11 1 -0.000057138 -0.000004089 -0.000197272 12 1 -0.000031765 -0.000003233 -0.000013425 13 1 -0.000033743 0.000089731 0.000150528 14 1 -0.000033730 -0.000089820 0.000150507 15 1 -0.000025949 -0.000042001 0.000180003 16 1 -0.000025959 0.000041921 0.000180042 17 16 0.000898129 0.000000019 0.000207488 18 8 -0.000807710 0.000000389 -0.002143076 19 8 0.002983321 0.000000294 0.000068236 ------------------------------------------------------------------- Cartesian Forces: Max 0.002983321 RMS 0.000670865 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005123558 at pt 48 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.72146 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705610 0.711949 -0.333879 2 6 0 -0.705543 -0.711858 -0.334207 3 6 0 -1.887672 -1.412356 -0.122539 4 6 0 -3.072187 -0.697539 0.116589 5 6 0 -3.072254 0.697201 0.116902 6 6 0 -1.887806 1.412239 -0.121899 7 6 0 0.652630 1.323670 -0.442314 8 6 0 0.652753 -1.323402 -0.442937 9 1 0 -1.894344 -2.500540 -0.118950 10 1 0 -3.995522 -1.241947 0.311711 11 1 0 -3.995642 1.241433 0.312267 12 1 0 -1.894582 2.500420 -0.117816 13 1 0 0.890222 1.637389 -1.477052 14 1 0 0.890369 -1.636608 -1.477824 15 1 0 0.747937 2.251808 0.152290 16 1 0 0.748150 -2.251812 0.151227 17 16 0 1.698841 0.000045 0.142353 18 8 0 2.963358 0.000270 -0.555808 19 8 0 1.698295 -0.000298 1.587507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423807 0.000000 3 C 2.440206 1.390299 0.000000 4 C 2.791105 2.409238 1.404002 0.000000 5 C 2.409238 2.791105 2.431213 1.394741 0.000000 6 C 1.390299 2.440206 2.824595 2.431213 1.404002 7 C 1.493578 2.449428 3.747163 4.274567 3.818370 8 C 2.449427 1.493578 2.562095 3.818370 4.274568 9 H 3.432108 2.158464 1.088210 2.166472 3.415940 10 H 3.880467 3.394432 2.158853 1.089495 2.156542 11 H 3.394432 3.880467 3.416897 2.156542 1.089495 12 H 2.158464 3.432108 3.912785 3.415940 2.166472 13 H 2.170245 3.061294 4.341929 4.867470 4.373312 14 H 3.061287 2.170244 3.099129 4.373312 4.867463 15 H 2.172631 3.336555 4.521954 4.826311 4.124550 16 H 3.336559 2.172632 2.779783 4.124553 4.826318 17 S 2.552447 2.552445 3.863692 4.821824 4.821827 18 O 3.743937 3.743937 5.071068 6.112844 6.112844 19 O 3.158762 3.158756 4.216317 5.040561 5.040568 6 7 8 9 10 6 C 0.000000 7 C 2.562094 0.000000 8 C 3.747164 2.647072 0.000000 9 H 3.912785 4.606107 2.824593 0.000000 10 H 3.416897 5.362487 4.709840 2.486860 0.000000 11 H 2.158853 4.709840 5.362489 4.313207 2.483380 12 H 1.088210 2.824594 4.606108 5.000960 4.313207 13 H 3.099125 1.107046 3.145165 5.169207 5.946490 14 H 4.341919 3.145162 1.107046 3.216761 5.218250 15 H 2.779784 1.106381 3.625670 5.444266 5.893399 16 H 4.521961 3.625671 1.106381 2.667890 4.852629 17 S 3.863697 1.785602 1.785602 4.385451 5.830694 18 O 5.071067 2.665282 2.665284 5.481073 7.121917 19 O 4.216332 2.639409 2.639406 4.697900 5.965644 11 12 13 14 15 11 H 0.000000 12 H 2.486860 0.000000 13 H 5.218248 3.216750 0.000000 14 H 5.946482 5.169195 3.273997 0.000000 15 H 4.852627 2.667896 1.747144 4.218689 0.000000 16 H 5.893408 5.444275 4.218692 1.747144 4.503621 17 S 5.830698 4.385459 2.440744 2.440744 2.444331 18 O 7.121918 5.481073 2.797631 2.797636 3.237115 19 O 5.965656 4.697924 3.567425 3.567424 2.834610 16 17 18 19 16 H 0.000000 17 S 2.444331 0.000000 18 O 3.237116 1.444449 0.000000 19 O 2.834607 1.445155 2.488812 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858382 0.7079505 0.6311573 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7851675589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000310 0.000000 0.000250 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954964346689E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.90D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-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 -0.000178260 -0.000001315 0.000868996 2 6 -0.000178280 0.000000866 0.000868957 3 6 -0.000364522 0.000037336 -0.000143403 4 6 -0.000584204 -0.000011591 -0.001296387 5 6 -0.000584157 0.000012128 -0.001296228 6 6 -0.000364462 -0.000037319 -0.000143191 7 6 -0.000189471 0.000127967 0.001360403 8 6 -0.000189466 -0.000128664 0.001360457 9 1 -0.000030090 0.000003170 -0.000013365 10 1 -0.000052678 0.000004135 -0.000190230 11 1 -0.000052675 -0.000004050 -0.000190206 12 1 -0.000030081 -0.000003167 -0.000013333 13 1 -0.000032213 0.000087304 0.000148248 14 1 -0.000032201 -0.000087392 0.000148226 15 1 -0.000025388 -0.000042482 0.000175157 16 1 -0.000025398 0.000042406 0.000175197 17 16 0.000849877 0.000000016 0.000203401 18 8 -0.000818756 0.000000374 -0.002062851 19 8 0.002882425 0.000000279 0.000040152 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882425 RMS 0.000648078 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005345236 at pt 48 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.96576 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706866 0.711860 -0.327060 2 6 0 -0.706800 -0.711772 -0.327388 3 6 0 -1.890470 -1.412220 -0.123698 4 6 0 -3.076813 -0.697550 0.106386 5 6 0 -3.076879 0.697216 0.106701 6 6 0 -1.890604 1.412103 -0.123056 7 6 0 0.651072 1.324639 -0.431539 8 6 0 0.651195 -1.324376 -0.432161 9 1 0 -1.897123 -2.500413 -0.120227 10 1 0 -4.001656 -1.241981 0.294145 11 1 0 -4.001775 1.241475 0.294703 12 1 0 -1.897359 2.500293 -0.119090 13 1 0 0.887454 1.646045 -1.464328 14 1 0 0.887603 -1.645271 -1.465103 15 1 0 0.745589 2.248876 0.169475 16 1 0 0.745801 -2.248888 0.168416 17 16 0 1.701223 0.000045 0.142908 18 8 0 2.958682 0.000273 -0.568147 19 8 0 1.715340 -0.000296 1.587988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423632 0.000000 3 C 2.440079 1.390393 0.000000 4 C 2.791229 2.409424 1.403959 0.000000 5 C 2.409424 2.791229 2.431125 1.394766 0.000000 6 C 1.390393 2.440079 2.824322 2.431125 1.403959 7 C 1.493456 2.449823 3.747612 4.275013 3.818505 8 C 2.449823 1.493456 2.561821 3.818506 4.275014 9 H 3.431936 2.158476 1.088219 2.166411 3.415867 10 H 3.880597 3.394629 2.158861 1.089493 2.156579 11 H 3.394629 3.880597 3.416835 2.156579 1.089493 12 H 2.158476 3.431936 3.912522 3.415867 2.166411 13 H 2.169779 3.064895 4.343631 4.865695 4.368564 14 H 3.064889 2.169778 3.093763 4.368563 4.865689 15 H 2.172232 3.334928 4.520883 4.826610 4.125876 16 H 3.334932 2.172233 2.781236 4.125879 4.826616 17 S 2.554691 2.554689 3.868570 4.828830 4.828832 18 O 3.741754 3.741755 5.070202 6.113031 6.113031 19 O 3.168858 3.168853 4.233824 5.064192 5.064198 6 7 8 9 10 6 C 0.000000 7 C 2.561821 0.000000 8 C 3.747613 2.649015 0.000000 9 H 3.912522 4.606651 2.823878 0.000000 10 H 3.416835 5.363025 4.709919 2.486848 0.000000 11 H 2.158861 4.709918 5.363026 4.313171 2.483456 12 H 1.088219 2.823878 4.606651 5.000706 4.313171 13 H 3.093759 1.107173 3.153504 5.172387 5.944436 14 H 4.343623 3.153501 1.107173 3.208528 5.211761 15 H 2.781237 1.106510 3.624777 5.442756 5.893892 16 H 4.520889 3.624778 1.106510 2.670510 4.854691 17 S 3.868574 1.785317 1.785316 4.389718 5.838522 18 O 5.070202 2.664146 2.664148 5.480228 7.122714 19 O 4.233837 2.639433 2.639431 4.713647 5.991649 11 12 13 14 15 11 H 0.000000 12 H 2.486848 0.000000 13 H 5.211759 3.208519 0.000000 14 H 5.944429 5.172376 3.291316 0.000000 15 H 4.854689 2.670516 1.747239 4.225683 0.000000 16 H 5.893900 5.442764 4.225686 1.747239 4.497764 17 S 5.838525 4.389724 2.440234 2.440234 2.443601 18 O 7.122714 5.480227 2.793151 2.793155 3.240075 19 O 5.991660 4.713667 3.565455 3.565454 2.830437 16 17 18 19 16 H 0.000000 17 S 2.443600 0.000000 18 O 3.240076 1.444577 0.000000 19 O 2.830434 1.445149 2.488940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881696 0.7064029 0.6296525 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6982765025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000303 0.000000 0.000258 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958245677804E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172341 -0.000000836 0.000835369 2 6 -0.000172357 0.000000406 0.000835334 3 6 -0.000345106 0.000036528 -0.000141996 4 6 -0.000546875 -0.000011529 -0.001251505 5 6 -0.000546835 0.000012049 -0.001251365 6 6 -0.000345054 -0.000036507 -0.000141811 7 6 -0.000182513 0.000123671 0.001324087 8 6 -0.000182508 -0.000124343 0.001324132 9 1 -0.000028454 0.000003105 -0.000013228 10 1 -0.000048418 0.000004095 -0.000183319 11 1 -0.000048415 -0.000004013 -0.000183297 12 1 -0.000028446 -0.000003102 -0.000013199 13 1 -0.000030750 0.000084827 0.000145919 14 1 -0.000030738 -0.000084910 0.000145896 15 1 -0.000024810 -0.000042929 0.000170255 16 1 -0.000024820 0.000042854 0.000170292 17 16 0.000803488 0.000000011 0.000198965 18 8 -0.000827671 0.000000360 -0.001983842 19 8 0.002782622 0.000000263 0.000013314 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782622 RMS 0.000625697 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005582120 at pt 48 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.21007 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708120 0.711771 -0.320275 2 6 0 -0.708054 -0.711687 -0.320603 3 6 0 -1.893210 -1.412084 -0.124884 4 6 0 -3.081299 -0.697561 0.096192 5 6 0 -3.081365 0.697231 0.096508 6 6 0 -1.893343 1.411968 -0.124240 7 6 0 0.649515 1.325605 -0.420684 8 6 0 0.649638 -1.325348 -0.421306 9 1 0 -1.899840 -2.500287 -0.121533 10 1 0 -4.007584 -1.242015 0.276621 11 1 0 -4.007702 1.241516 0.277181 12 1 0 -1.900076 2.500168 -0.120394 13 1 0 0.884736 1.654782 -1.451424 14 1 0 0.884886 -1.654017 -1.452202 15 1 0 0.743219 2.245833 0.186812 16 1 0 0.743430 -2.245853 0.185756 17 16 0 1.703547 0.000045 0.143468 18 8 0 2.953794 0.000275 -0.580440 19 8 0 1.732372 -0.000295 1.588328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423458 0.000000 3 C 2.439954 1.390488 0.000000 4 C 2.791351 2.409608 1.403914 0.000000 5 C 2.409608 2.791351 2.431037 1.394792 0.000000 6 C 1.390488 2.439954 2.824052 2.431037 1.403914 7 C 1.493334 2.450218 3.748052 4.275434 3.818614 8 C 2.450218 1.493334 2.561536 3.818614 4.275435 9 H 3.431765 2.158489 1.088228 2.166350 3.415796 10 H 3.880725 3.394823 2.158867 1.089490 2.156617 11 H 3.394823 3.880725 3.416772 2.156617 1.089490 12 H 2.158489 3.431765 3.912261 3.415796 2.166350 13 H 2.169323 3.068536 4.345384 4.863956 4.363824 14 H 3.068531 2.169322 3.088385 4.363824 4.863951 15 H 2.171835 3.333254 4.519764 4.826874 4.127198 16 H 3.333258 2.171836 2.782721 4.127201 4.826880 17 S 2.556902 2.556901 3.873342 4.835663 4.835665 18 O 3.739456 3.739457 5.069097 6.112868 6.112868 19 O 3.178963 3.178958 4.251245 5.087640 5.087645 6 7 8 9 10 6 C 0.000000 7 C 2.561536 0.000000 8 C 3.748052 2.650953 0.000000 9 H 3.912261 4.607185 2.823152 0.000000 10 H 3.416772 5.363532 4.709965 2.486837 0.000000 11 H 2.158867 4.709964 5.363533 4.313136 2.483530 12 H 1.088228 2.823152 4.607186 5.000455 4.313136 13 H 3.088381 1.107299 3.161897 5.175623 5.942421 14 H 4.345377 3.161894 1.107299 3.200243 5.205270 15 H 2.782722 1.106640 3.623796 5.441185 5.894343 16 H 4.519770 3.623797 1.106640 2.673208 4.856757 17 S 3.873346 1.785038 1.785038 4.393891 5.846149 18 O 5.069096 2.663029 2.663031 5.479158 7.123105 19 O 4.251257 2.639455 2.639452 4.729329 6.017436 11 12 13 14 15 11 H 0.000000 12 H 2.486837 0.000000 13 H 5.205269 3.200234 0.000000 14 H 5.942415 5.175614 3.308799 0.000000 15 H 4.856755 2.673213 1.747336 4.232643 0.000000 16 H 5.894350 5.441192 4.232645 1.747336 4.491686 17 S 5.846152 4.393897 2.439731 2.439731 2.442882 18 O 7.123105 5.479157 2.788729 2.788733 3.243124 19 O 6.017445 4.729347 3.563406 3.563405 2.826263 16 17 18 19 16 H 0.000000 17 S 2.442882 0.000000 18 O 3.243125 1.444702 0.000000 19 O 2.826261 1.445147 2.489062 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904136 0.7048950 0.6281870 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6134686703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000297 0.000000 0.000265 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961415078235E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-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 -0.000166396 -0.000000382 0.000802627 2 6 -0.000166411 -0.000000029 0.000802594 3 6 -0.000326311 0.000035728 -0.000140286 4 6 -0.000511106 -0.000011491 -0.001207440 5 6 -0.000511074 0.000011996 -0.001207316 6 6 -0.000326267 -0.000035704 -0.000140124 7 6 -0.000175629 0.000119342 0.001287741 8 6 -0.000175624 -0.000119991 0.001287776 9 1 -0.000026868 0.000003041 -0.000013057 10 1 -0.000044355 0.000004056 -0.000176556 11 1 -0.000044353 -0.000003977 -0.000176538 12 1 -0.000026861 -0.000003038 -0.000013031 13 1 -0.000029350 0.000082300 0.000143541 14 1 -0.000029338 -0.000082381 0.000143518 15 1 -0.000024218 -0.000043338 0.000165301 16 1 -0.000024227 0.000043266 0.000165336 17 16 0.000758909 0.000000009 0.000194254 18 8 -0.000834533 0.000000345 -0.001906107 19 8 0.002684012 0.000000248 -0.000012233 ------------------------------------------------------------------- Cartesian Forces: Max 0.002684012 RMS 0.000603722 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005835000 at pt 48 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.45437 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709369 0.711683 -0.313522 2 6 0 -0.709303 -0.711602 -0.313851 3 6 0 -1.895889 -1.411951 -0.126096 4 6 0 -3.085646 -0.697572 0.086007 5 6 0 -3.085712 0.697247 0.086323 6 6 0 -1.896022 1.411834 -0.125451 7 6 0 0.647961 1.326568 -0.409753 8 6 0 0.648084 -1.326316 -0.410374 9 1 0 -1.902495 -2.500163 -0.122868 10 1 0 -4.013307 -1.242047 0.259139 11 1 0 -4.013425 1.241556 0.259701 12 1 0 -1.902730 2.500044 -0.121726 13 1 0 0.882068 1.663599 -1.438339 14 1 0 0.882219 -1.662841 -1.439120 15 1 0 0.740827 2.242677 0.204295 16 1 0 0.741038 -2.242705 0.203242 17 16 0 1.705811 0.000045 0.144034 18 8 0 2.948696 0.000277 -0.592683 19 8 0 1.749387 -0.000293 1.588525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423285 0.000000 3 C 2.439831 1.390585 0.000000 4 C 2.791471 2.409790 1.403868 0.000000 5 C 2.409790 2.791471 2.430949 1.394819 0.000000 6 C 1.390585 2.439831 2.823785 2.430949 1.403868 7 C 1.493214 2.450612 3.748482 4.275832 3.818697 8 C 2.450612 1.493214 2.561240 3.818698 4.275833 9 H 3.431596 2.158502 1.088237 2.166289 3.415727 10 H 3.880851 3.395016 2.158873 1.089488 2.156655 11 H 3.395016 3.880851 3.416708 2.156655 1.089488 12 H 2.158502 3.431596 3.912003 3.415727 2.166289 13 H 2.168878 3.072217 4.347187 4.862254 4.359095 14 H 3.072212 2.168877 3.082996 4.359095 4.862249 15 H 2.171439 3.331534 4.518599 4.827106 4.128519 16 H 3.331536 2.171440 2.784242 4.128522 4.827111 17 S 2.559079 2.559077 3.878009 4.842324 4.842325 18 O 3.737040 3.737041 5.067751 6.112356 6.112356 19 O 3.189072 3.189068 4.268577 5.110900 5.110905 6 7 8 9 10 6 C 0.000000 7 C 2.561239 0.000000 8 C 3.748483 2.652883 0.000000 9 H 3.912003 4.607710 2.822416 0.000000 10 H 3.416708 5.364011 4.709980 2.486827 0.000000 11 H 2.158873 4.709980 5.364012 4.313101 2.483603 12 H 1.088237 2.822416 4.607711 5.000207 4.313101 13 H 3.082993 1.107423 3.170339 5.178916 5.940447 14 H 4.347180 3.170337 1.107423 3.191906 5.198781 15 H 2.784243 1.106768 3.622724 5.439551 5.894752 16 H 4.518604 3.622725 1.106768 2.675986 4.858831 17 S 3.878012 1.784766 1.784766 4.397971 5.853576 18 O 5.067750 2.661934 2.661935 5.477863 7.123093 19 O 4.268586 2.639473 2.639470 4.744940 6.043001 11 12 13 14 15 11 H 0.000000 12 H 2.486827 0.000000 13 H 5.198780 3.191898 0.000000 14 H 5.940441 5.178907 3.326439 0.000000 15 H 4.858830 2.675991 1.747435 4.239560 0.000000 16 H 5.894759 5.439557 4.239562 1.747435 4.485382 17 S 5.853579 4.397976 2.439235 2.439235 2.442176 18 O 7.123093 5.477862 2.784371 2.784375 3.246262 19 O 6.043010 4.744956 3.561276 3.561275 2.822091 16 17 18 19 16 H 0.000000 17 S 2.442175 0.000000 18 O 3.246262 1.444823 0.000000 19 O 2.822089 1.445149 2.489179 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925721 0.7034267 0.6267607 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5307493248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000291 0.000000 0.000272 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964474496058E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-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 -0.000160463 0.000000080 0.000770737 2 6 -0.000160476 -0.000000472 0.000770709 3 6 -0.000308103 0.000034938 -0.000138321 4 6 -0.000476875 -0.000011442 -0.001164171 5 6 -0.000476847 0.000011931 -0.001164062 6 6 -0.000308067 -0.000034912 -0.000138182 7 6 -0.000168825 0.000114988 0.001251401 8 6 -0.000168819 -0.000115614 0.001251427 9 1 -0.000025332 0.000002978 -0.000012856 10 1 -0.000040484 0.000004019 -0.000169940 11 1 -0.000040482 -0.000003942 -0.000169924 12 1 -0.000025327 -0.000002975 -0.000012835 13 1 -0.000028010 0.000079728 0.000141119 14 1 -0.000027999 -0.000079807 0.000141096 15 1 -0.000023614 -0.000043709 0.000160303 16 1 -0.000023622 0.000043637 0.000160336 17 16 0.000716095 0.000000003 0.000189327 18 8 -0.000839424 0.000000333 -0.001829695 19 8 0.002586676 0.000000236 -0.000036467 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586676 RMS 0.000582154 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006104854 at pt 48 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.69867 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710614 0.711595 -0.306802 2 6 0 -0.710547 -0.711517 -0.307131 3 6 0 -1.898509 -1.411819 -0.127334 4 6 0 -3.089854 -0.697584 0.075830 5 6 0 -3.089920 0.697263 0.076148 6 6 0 -1.898641 1.411703 -0.126688 7 6 0 0.646409 1.327525 -0.398745 8 6 0 0.646532 -1.327279 -0.399366 9 1 0 -1.905088 -2.500040 -0.124228 10 1 0 -4.018827 -1.242079 0.241698 11 1 0 -4.018944 1.241595 0.242262 12 1 0 -1.905322 2.499921 -0.123084 13 1 0 0.879448 1.672490 -1.425074 14 1 0 0.879601 -1.671739 -1.425857 15 1 0 0.738416 2.239405 0.221922 16 1 0 0.738626 -2.239441 0.220872 17 16 0 1.708017 0.000045 0.144603 18 8 0 2.943387 0.000279 -0.604874 19 8 0 1.766382 -0.000292 1.588578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423112 0.000000 3 C 2.439711 1.390684 0.000000 4 C 2.791590 2.409969 1.403820 0.000000 5 C 2.409969 2.791590 2.430863 1.394848 0.000000 6 C 1.390684 2.439711 2.823522 2.430863 1.403820 7 C 1.493096 2.451004 3.748904 4.276208 3.818757 8 C 2.451004 1.493096 2.560934 3.818758 4.276208 9 H 3.431428 2.158516 1.088245 2.166227 3.415659 10 H 3.880975 3.395206 2.158876 1.089485 2.156693 11 H 3.395206 3.880975 3.416644 2.156693 1.089485 12 H 2.158517 3.431428 3.911749 3.415659 2.166227 13 H 2.168444 3.075934 4.349038 4.860589 4.354379 14 H 3.075930 2.168443 3.077599 4.354379 4.860585 15 H 2.171046 3.329765 4.517387 4.827308 4.129843 16 H 3.329767 2.171046 2.785801 4.129845 4.827312 17 S 2.561219 2.561218 3.882568 4.848812 4.848813 18 O 3.734506 3.734507 5.066164 6.111495 6.111495 19 O 3.199181 3.199177 4.285812 5.133970 5.133975 6 7 8 9 10 6 C 0.000000 7 C 2.560934 0.000000 8 C 3.748904 2.654804 0.000000 9 H 3.911749 4.608227 2.821672 0.000000 10 H 3.416644 5.364463 4.709968 2.486818 0.000000 11 H 2.158876 4.709968 5.364464 4.313066 2.483674 12 H 1.088245 2.821673 4.608227 4.999961 4.313066 13 H 3.077596 1.107546 3.178826 5.182263 5.938514 14 H 4.349032 3.178825 1.107546 3.183522 5.192297 15 H 2.785801 1.106895 3.621557 5.437855 5.895124 16 H 4.517392 3.621558 1.106895 2.678848 4.860918 17 S 3.882571 1.784500 1.784500 4.401956 5.860805 18 O 5.066164 2.660860 2.660862 5.476342 7.122680 19 O 4.285821 2.639487 2.639485 4.760477 6.068341 11 12 13 14 15 11 H 0.000000 12 H 2.486818 0.000000 13 H 5.192295 3.183515 0.000000 14 H 5.938508 5.182255 3.344229 0.000000 15 H 4.860917 2.678853 1.747535 4.246429 0.000000 16 H 5.895129 5.437860 4.246431 1.747535 4.478846 17 S 5.860808 4.401961 2.438746 2.438746 2.441482 18 O 7.122679 5.476341 2.780082 2.780085 3.249488 19 O 6.068348 4.760490 3.559065 3.559064 2.817925 16 17 18 19 16 H 0.000000 17 S 2.441482 0.000000 18 O 3.249488 1.444941 0.000000 19 O 2.817923 1.445154 2.489291 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946469 0.7019979 0.6253733 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4501229240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000285 0.000000 0.000280 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967425878441E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-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 -0.000154555 0.000000549 0.000739672 2 6 -0.000154565 -0.000000923 0.000739649 3 6 -0.000290484 0.000034158 -0.000136137 4 6 -0.000444140 -0.000011384 -0.001121690 5 6 -0.000444117 0.000011857 -0.001121593 6 6 -0.000290452 -0.000034130 -0.000136015 7 6 -0.000162110 0.000110620 0.001215100 8 6 -0.000162103 -0.000111225 0.001215118 9 1 -0.000023848 0.000002916 -0.000012633 10 1 -0.000036799 0.000003983 -0.000163466 11 1 -0.000036797 -0.000003909 -0.000163452 12 1 -0.000023844 -0.000002912 -0.000012613 13 1 -0.000026727 0.000077118 0.000138655 14 1 -0.000026717 -0.000077193 0.000138631 15 1 -0.000023000 -0.000044039 0.000155267 16 1 -0.000023008 0.000043970 0.000155298 17 16 0.000675002 0.000000001 0.000184227 18 8 -0.000842418 0.000000321 -0.001754644 19 8 0.002490682 0.000000223 -0.000059374 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490682 RMS 0.000560995 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006393046 at pt 48 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94297 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711852 0.711507 -0.300114 2 6 0 -0.711786 -0.711433 -0.300443 3 6 0 -1.901066 -1.411689 -0.128595 4 6 0 -3.093923 -0.697597 0.065663 5 6 0 -3.093989 0.697281 0.065981 6 6 0 -1.901198 1.411573 -0.127948 7 6 0 0.644861 1.328477 -0.387663 8 6 0 0.644984 -1.328236 -0.388284 9 1 0 -1.907616 -2.499919 -0.125614 10 1 0 -4.024145 -1.242110 0.224299 11 1 0 -4.024262 1.241633 0.224864 12 1 0 -1.907850 2.499801 -0.124468 13 1 0 0.876877 1.681452 -1.411627 14 1 0 0.877030 -1.680709 -1.412414 15 1 0 0.735986 2.236015 0.239688 16 1 0 0.736195 -2.236059 0.238641 17 16 0 1.710163 0.000045 0.145177 18 8 0 2.937868 0.000282 -0.617009 19 8 0 1.783354 -0.000290 1.588484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422940 0.000000 3 C 2.439592 1.390783 0.000000 4 C 2.791708 2.410146 1.403770 0.000000 5 C 2.410146 2.791708 2.430777 1.394878 0.000000 6 C 1.390783 2.439592 2.823261 2.430777 1.403770 7 C 1.492979 2.451394 3.749316 4.276563 3.818796 8 C 2.451394 1.492979 2.560620 3.818796 4.276563 9 H 3.431262 2.158531 1.088254 2.166166 3.415592 10 H 3.881097 3.395394 2.158879 1.089483 2.156731 11 H 3.395394 3.881097 3.416579 2.156731 1.089483 12 H 2.158531 3.431262 3.911497 3.415592 2.166166 13 H 2.168021 3.079688 4.350938 4.858962 4.349678 14 H 3.079685 2.168020 3.072195 4.349677 4.858959 15 H 2.170655 3.327947 4.516128 4.827480 4.131172 16 H 3.327949 2.170655 2.787399 4.131173 4.827484 17 S 2.563322 2.563321 3.887019 4.855129 4.855130 18 O 3.731852 3.731853 5.064335 6.110285 6.110285 19 O 3.209285 3.209281 4.302947 5.156845 5.156849 6 7 8 9 10 6 C 0.000000 7 C 2.560620 0.000000 8 C 3.749316 2.656713 0.000000 9 H 3.911497 4.608734 2.820923 0.000000 10 H 3.416579 5.364889 4.709931 2.486809 0.000000 11 H 2.158879 4.709930 5.364890 4.313031 2.483743 12 H 1.088254 2.820923 4.608734 4.999719 4.313031 13 H 3.072193 1.107667 3.187355 5.185663 5.936623 14 H 4.350932 3.187353 1.107667 3.175093 5.185819 15 H 2.787400 1.107022 3.620292 5.436096 5.895459 16 H 4.516132 3.620293 1.107022 2.681798 4.863022 17 S 3.887022 1.784242 1.784241 4.405846 5.867836 18 O 5.064335 2.659809 2.659810 5.474595 7.121866 19 O 4.302954 2.639497 2.639495 4.775933 6.093452 11 12 13 14 15 11 H 0.000000 12 H 2.486809 0.000000 13 H 5.185818 3.175087 0.000000 14 H 5.936618 5.185656 3.362161 0.000000 15 H 4.863021 2.681802 1.747636 4.253241 0.000000 16 H 5.895463 5.436101 4.253243 1.747636 4.472074 17 S 5.867838 4.405849 2.438265 2.438265 2.440802 18 O 7.121865 5.474594 2.775867 2.775870 3.252802 19 O 6.093458 4.775944 3.556772 3.556771 2.813768 16 17 18 19 16 H 0.000000 17 S 2.440802 0.000000 18 O 3.252802 1.445056 0.000000 19 O 2.813766 1.445161 2.489398 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966400 0.7006084 0.6240245 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3715932907 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000278 0.000000 0.000287 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970271169504E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-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 -0.000148684 0.000001023 0.000709412 2 6 -0.000148692 -0.000001381 0.000709392 3 6 -0.000273450 0.000033389 -0.000133757 4 6 -0.000412864 -0.000011315 -0.001079989 5 6 -0.000412844 0.000011773 -0.001079905 6 6 -0.000273424 -0.000033358 -0.000133652 7 6 -0.000155489 0.000106247 0.001178867 8 6 -0.000155483 -0.000106831 0.001178879 9 1 -0.000022416 0.000002854 -0.000012388 10 1 -0.000033294 0.000003947 -0.000157131 11 1 -0.000033292 -0.000003876 -0.000157119 12 1 -0.000022413 -0.000002851 -0.000012372 13 1 -0.000025499 0.000074471 0.000136151 14 1 -0.000025490 -0.000074544 0.000136127 15 1 -0.000022378 -0.000044329 0.000150199 16 1 -0.000022386 0.000044261 0.000150229 17 16 0.000635592 -0.000000001 0.000178994 18 8 -0.000843586 0.000000309 -0.001680990 19 8 0.002396090 0.000000211 -0.000080948 ------------------------------------------------------------------- Cartesian Forces: Max 0.002396090 RMS 0.000540243 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006700677 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.18728 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713083 0.711421 -0.293457 2 6 0 -0.713017 -0.711350 -0.293786 3 6 0 -1.903561 -1.411560 -0.129880 4 6 0 -3.097854 -0.697611 0.055505 5 6 0 -3.097920 0.697298 0.055824 6 6 0 -1.903693 1.411445 -0.129232 7 6 0 0.643316 1.329422 -0.376507 8 6 0 0.643440 -1.329186 -0.377128 9 1 0 -1.910080 -2.499799 -0.127024 10 1 0 -4.029263 -1.242140 0.206941 11 1 0 -4.029380 1.241671 0.207508 12 1 0 -1.910314 2.499682 -0.125876 13 1 0 0.874353 1.690482 -1.398000 14 1 0 0.874507 -1.689746 -1.398790 15 1 0 0.733537 2.232504 0.257588 16 1 0 0.733746 -2.232557 0.256544 17 16 0 1.712251 0.000045 0.145754 18 8 0 2.932140 0.000284 -0.629087 19 8 0 1.800298 -0.000289 1.588242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422770 0.000000 3 C 2.439476 1.390883 0.000000 4 C 2.791823 2.410320 1.403720 0.000000 5 C 2.410320 2.791824 2.430692 1.394909 0.000000 6 C 1.390883 2.439476 2.823005 2.430692 1.403720 7 C 1.492864 2.451781 3.749719 4.276898 3.818814 8 C 2.451781 1.492864 2.560299 3.818814 4.276898 9 H 3.431098 2.158547 1.088262 2.166104 3.415528 10 H 3.881217 3.395579 2.158880 1.089480 2.156770 11 H 3.395579 3.881217 3.416515 2.156770 1.089480 12 H 2.158547 3.431098 3.911250 3.415528 2.166104 13 H 2.167609 3.083476 4.352884 4.857375 4.344993 14 H 3.083473 2.167608 3.066787 4.344993 4.857372 15 H 2.170266 3.326080 4.514823 4.827626 4.132509 16 H 3.326082 2.170267 2.789041 4.132510 4.827629 17 S 2.565386 2.565385 3.891362 4.861273 4.861274 18 O 3.729077 3.729077 5.062264 6.108728 6.108728 19 O 3.219379 3.219377 4.319977 5.179521 5.179524 6 7 8 9 10 6 C 0.000000 7 C 2.560299 0.000000 8 C 3.749719 2.658608 0.000000 9 H 3.911250 4.609231 2.820169 0.000000 10 H 3.416515 5.365290 4.709869 2.486801 0.000000 11 H 2.158880 4.709869 5.365291 4.312997 2.483810 12 H 1.088262 2.820169 4.609231 4.999481 4.312997 13 H 3.066785 1.107786 3.195919 5.189114 5.934775 14 H 4.352879 3.195917 1.107786 3.166623 5.179352 15 H 2.789041 1.107147 3.618925 5.434274 5.895760 16 H 4.514826 3.618926 1.107147 2.684839 4.865146 17 S 3.891364 1.783990 1.783990 4.409638 5.874670 18 O 5.062263 2.658781 2.658782 5.472621 7.120653 19 O 4.319983 2.639503 2.639501 4.791304 6.118331 11 12 13 14 15 11 H 0.000000 12 H 2.486801 0.000000 13 H 5.179351 3.166618 0.000000 14 H 5.934771 5.189108 3.380229 0.000000 15 H 4.865145 2.684842 1.747739 4.259990 0.000000 16 H 5.895764 5.434278 4.259991 1.747739 4.465062 17 S 5.874672 4.409641 2.437791 2.437791 2.440135 18 O 7.120653 5.472620 2.771730 2.771732 3.256203 19 O 6.118336 4.791314 3.554394 3.554394 2.809623 16 17 18 19 16 H 0.000000 17 S 2.440135 0.000000 18 O 3.256203 1.445168 0.000000 19 O 2.809622 1.445172 2.489501 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985531 0.6992582 0.6227142 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2951641863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000272 0.000000 0.000294 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973012308118E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-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 -0.000142872 0.000001521 0.000679937 2 6 -0.000142880 -0.000001862 0.000679919 3 6 -0.000256975 0.000032626 -0.000131205 4 6 -0.000383021 -0.000011210 -0.001039067 5 6 -0.000383005 0.000011653 -0.001038993 6 6 -0.000256954 -0.000032594 -0.000131118 7 6 -0.000148971 0.000101883 0.001142733 8 6 -0.000148965 -0.000102445 0.001142739 9 1 -0.000021033 0.000002794 -0.000012126 10 1 -0.000029969 0.000003912 -0.000150931 11 1 -0.000029968 -0.000003843 -0.000150921 12 1 -0.000021030 -0.000002791 -0.000012111 13 1 -0.000024326 0.000071794 0.000133610 14 1 -0.000024318 -0.000071864 0.000133586 15 1 -0.000021750 -0.000044576 0.000145104 16 1 -0.000021757 0.000044510 0.000145132 17 16 0.000597857 -0.000000004 0.000173645 18 8 -0.000843012 0.000000297 -0.001608749 19 8 0.002302946 0.000000202 -0.000101183 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302946 RMS 0.000519898 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007029077 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.43158 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714306 0.711335 -0.286831 2 6 0 -0.714240 -0.711267 -0.287160 3 6 0 -1.905993 -1.411434 -0.131188 4 6 0 -3.101648 -0.697624 0.045357 5 6 0 -3.101713 0.697316 0.045677 6 6 0 -1.906124 1.411319 -0.130539 7 6 0 0.641776 1.330358 -0.365280 8 6 0 0.641899 -1.330128 -0.365900 9 1 0 -1.912479 -2.499682 -0.128456 10 1 0 -4.034182 -1.242169 0.189625 11 1 0 -4.034299 1.241707 0.190193 12 1 0 -1.912712 2.499564 -0.127306 13 1 0 0.871875 1.699575 -1.384192 14 1 0 0.872031 -1.698847 -1.384986 15 1 0 0.731071 2.228871 0.275619 16 1 0 0.731280 -2.228933 0.274577 17 16 0 1.714279 0.000045 0.146334 18 8 0 2.926204 0.000286 -0.641105 19 8 0 1.817212 -0.000288 1.587850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422602 0.000000 3 C 2.439362 1.390983 0.000000 4 C 2.791937 2.410491 1.403668 0.000000 5 C 2.410491 2.791937 2.430608 1.394941 0.000000 6 C 1.390983 2.439362 2.822753 2.430608 1.403668 7 C 1.492750 2.452166 3.750113 4.277214 3.818813 8 C 2.452166 1.492750 2.559971 3.818814 4.277214 9 H 3.430937 2.158562 1.088270 2.166043 3.415464 10 H 3.881335 3.395761 2.158880 1.089478 2.156808 11 H 3.395761 3.881335 3.416450 2.156808 1.089478 12 H 2.158562 3.430937 3.911006 3.415464 2.166043 13 H 2.167208 3.087297 4.354876 4.855828 4.340328 14 H 3.087294 2.167208 3.061377 4.340328 4.855825 15 H 2.169881 3.324163 4.513471 4.827746 4.133856 16 H 3.324165 2.169882 2.790727 4.133858 4.827749 17 S 2.567409 2.567409 3.895595 4.867246 4.867247 18 O 3.726179 3.726180 5.059949 6.106824 6.106824 19 O 3.229461 3.229459 4.336897 5.201994 5.201997 6 7 8 9 10 6 C 0.000000 7 C 2.559971 0.000000 8 C 3.750113 2.660487 0.000000 9 H 3.911006 4.609719 2.819412 0.000000 10 H 3.416450 5.365668 4.709786 2.486793 0.000000 11 H 2.158880 4.709786 5.365669 4.312963 2.483876 12 H 1.088270 2.819412 4.609719 4.999246 4.312963 13 H 3.061375 1.107903 3.204514 5.192616 5.932972 14 H 4.354872 3.204513 1.107903 3.158116 5.172898 15 H 2.790727 1.107272 3.617455 5.432389 5.896029 16 H 4.513474 3.617455 1.107272 2.687973 4.867294 17 S 3.895596 1.783744 1.783744 4.413334 5.881307 18 O 5.059949 2.657778 2.657778 5.470420 7.119043 19 O 4.336903 2.639504 2.639503 4.806586 6.142973 11 12 13 14 15 11 H 0.000000 12 H 2.486793 0.000000 13 H 5.172898 3.158112 0.000000 14 H 5.932968 5.192611 3.398423 0.000000 15 H 4.867293 2.687976 1.747842 4.266667 0.000000 16 H 5.896032 5.432393 4.266669 1.747842 4.457804 17 S 5.881309 4.413337 2.437326 2.437326 2.439483 18 O 7.119043 5.470419 2.767676 2.767678 3.259690 19 O 6.142977 4.806595 3.551933 3.551932 2.805495 16 17 18 19 16 H 0.000000 17 S 2.439483 0.000000 18 O 3.259691 1.445275 0.000000 19 O 2.805494 1.445186 2.489598 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5003879 0.6979471 0.6214422 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2208379386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000266 0.000000 0.000301 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975651225309E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-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 -0.000137106 0.000001999 0.000651234 2 6 -0.000137112 -0.000002325 0.000651218 3 6 -0.000241116 0.000031881 -0.000128495 4 6 -0.000354545 -0.000011126 -0.000998921 5 6 -0.000354532 0.000011553 -0.000998855 6 6 -0.000241098 -0.000031848 -0.000128420 7 6 -0.000142554 0.000097530 0.001106718 8 6 -0.000142548 -0.000098074 0.001106718 9 1 -0.000019703 0.000002735 -0.000011850 10 1 -0.000026808 0.000003878 -0.000144869 11 1 -0.000026807 -0.000003812 -0.000144860 12 1 -0.000019701 -0.000002731 -0.000011838 13 1 -0.000023203 0.000069088 0.000131032 14 1 -0.000023195 -0.000069157 0.000131008 15 1 -0.000021116 -0.000044778 0.000139989 16 1 -0.000021123 0.000044715 0.000140017 17 16 0.000561689 -0.000000005 0.000168227 18 8 -0.000840724 0.000000285 -0.001537964 19 8 0.002211301 0.000000192 -0.000120091 ------------------------------------------------------------------- Cartesian Forces: Max 0.002211301 RMS 0.000499956 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007380419 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.67588 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715521 0.711250 -0.280236 2 6 0 -0.715455 -0.711185 -0.280565 3 6 0 -1.908360 -1.411310 -0.132519 4 6 0 -3.105303 -0.697639 0.035220 5 6 0 -3.105368 0.697335 0.035540 6 6 0 -1.908491 1.411195 -0.131869 7 6 0 0.640240 1.331286 -0.353981 8 6 0 0.640363 -1.331061 -0.354602 9 1 0 -1.914811 -2.499566 -0.129910 10 1 0 -4.038903 -1.242197 0.172351 11 1 0 -4.039019 1.241743 0.172920 12 1 0 -1.915044 2.499449 -0.128759 13 1 0 0.869444 1.708728 -1.370203 14 1 0 0.869600 -1.708007 -1.371001 15 1 0 0.728589 2.225114 0.293775 16 1 0 0.728797 -2.225184 0.292736 17 16 0 1.716248 0.000045 0.146916 18 8 0 2.920059 0.000288 -0.653060 19 8 0 1.834092 -0.000286 1.587307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422435 0.000000 3 C 2.439251 1.391084 0.000000 4 C 2.792049 2.410659 1.403615 0.000000 5 C 2.410659 2.792049 2.430526 1.394973 0.000000 6 C 1.391084 2.439251 2.822505 2.430526 1.403615 7 C 1.492639 2.452547 3.750498 4.277511 3.818796 8 C 2.452547 1.492639 2.559639 3.818796 4.277512 9 H 3.430777 2.158578 1.088279 2.165983 3.415403 10 H 3.881450 3.395941 2.158879 1.089476 2.156847 11 H 3.395941 3.881450 3.416386 2.156847 1.089476 12 H 2.158578 3.430777 3.910767 3.415403 2.165983 13 H 2.166819 3.091148 4.356913 4.854321 4.335685 14 H 3.091146 2.166819 3.055966 4.335684 4.854318 15 H 2.169500 3.322196 4.512073 4.827843 4.135218 16 H 3.322197 2.169500 2.792459 4.135219 4.827845 17 S 2.569391 2.569391 3.899717 4.873048 4.873049 18 O 3.723158 3.723158 5.057391 6.104574 6.104573 19 O 3.239526 3.239524 4.353704 5.224261 5.224263 6 7 8 9 10 6 C 0.000000 7 C 2.559639 0.000000 8 C 3.750498 2.662347 0.000000 9 H 3.910767 4.610197 2.818653 0.000000 10 H 3.416386 5.366024 4.709683 2.486786 0.000000 11 H 2.158879 4.709682 5.366025 4.312929 2.483940 12 H 1.088279 2.818653 4.610198 4.999016 4.312929 13 H 3.055965 1.108018 3.213136 5.196167 5.931214 14 H 4.356910 3.213135 1.108018 3.149575 5.166461 15 H 2.792460 1.107395 3.615876 5.430440 5.896268 16 H 4.512076 3.615876 1.107395 2.691204 4.869468 17 S 3.899718 1.783506 1.783506 4.416931 5.887748 18 O 5.057390 2.656798 2.656799 5.467991 7.117038 19 O 4.353708 2.639501 2.639500 4.821775 6.167375 11 12 13 14 15 11 H 0.000000 12 H 2.486786 0.000000 13 H 5.166460 3.149571 0.000000 14 H 5.931211 5.196162 3.416736 0.000000 15 H 4.869468 2.691207 1.747946 4.273266 0.000000 16 H 5.896271 5.430443 4.273267 1.747947 4.450298 17 S 5.887750 4.416934 2.436868 2.436868 2.438846 18 O 7.117037 5.467990 2.763709 2.763710 3.263263 19 O 6.167379 4.821782 3.549386 3.549386 2.801387 16 17 18 19 16 H 0.000000 17 S 2.438846 0.000000 18 O 3.263263 1.445379 0.000000 19 O 2.801385 1.445203 2.489692 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021461 0.6966749 0.6202082 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1486174445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000259 0.000000 0.000308 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978189841871E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-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 -0.000131409 0.000002475 0.000623288 2 6 -0.000131413 -0.000002785 0.000623271 3 6 -0.000225838 0.000031149 -0.000125642 4 6 -0.000327416 -0.000011037 -0.000959548 5 6 -0.000327406 0.000011450 -0.000959493 6 6 -0.000225824 -0.000031116 -0.000125580 7 6 -0.000136248 0.000093203 0.001070849 8 6 -0.000136242 -0.000093727 0.001070846 9 1 -0.000018424 0.000002676 -0.000011561 10 1 -0.000023811 0.000003844 -0.000138939 11 1 -0.000023810 -0.000003781 -0.000138932 12 1 -0.000018422 -0.000002673 -0.000011551 13 1 -0.000022129 0.000066359 0.000128419 14 1 -0.000022121 -0.000066425 0.000128396 15 1 -0.000020478 -0.000044936 0.000134859 16 1 -0.000020484 0.000044875 0.000134886 17 16 0.000527088 -0.000000007 0.000162755 18 8 -0.000836802 0.000000274 -0.001468647 19 8 0.002121188 0.000000182 -0.000137676 ------------------------------------------------------------------- Cartesian Forces: Max 0.002121188 RMS 0.000480417 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007756065 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.92019 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716726 0.711166 -0.273671 2 6 0 -0.716660 -0.711104 -0.274000 3 6 0 -1.910662 -1.411188 -0.133870 4 6 0 -3.108821 -0.697653 0.025094 5 6 0 -3.108886 0.697354 0.025415 6 6 0 -1.910794 1.411073 -0.133220 7 6 0 0.638709 1.332203 -0.342614 8 6 0 0.638832 -1.331984 -0.343235 9 1 0 -1.917077 -2.499453 -0.131384 10 1 0 -4.043428 -1.242224 0.155118 11 1 0 -4.043543 1.241778 0.155689 12 1 0 -1.917309 2.499336 -0.130232 13 1 0 0.867058 1.717937 -1.356034 14 1 0 0.867215 -1.717223 -1.356835 15 1 0 0.726092 2.221230 0.312052 16 1 0 0.726299 -2.221308 0.311016 17 16 0 1.718159 0.000045 0.147500 18 8 0 2.913707 0.000291 -0.664949 19 8 0 1.850936 -0.000285 1.586611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422270 0.000000 3 C 2.439142 1.391185 0.000000 4 C 2.792159 2.410824 1.403562 0.000000 5 C 2.410824 2.792159 2.430444 1.395007 0.000000 6 C 1.391185 2.439142 2.822261 2.430444 1.403562 7 C 1.492529 2.452924 3.750874 4.277792 3.818762 8 C 2.452924 1.492529 2.559302 3.818762 4.277792 9 H 3.430621 2.158594 1.088287 2.165923 3.415343 10 H 3.881563 3.396117 2.158877 1.089474 2.156885 11 H 3.396117 3.881563 3.416321 2.156885 1.089474 12 H 2.158594 3.430621 3.910531 3.415343 2.165923 13 H 2.166441 3.095028 4.358995 4.852855 4.331065 14 H 3.095026 2.166441 3.050558 4.331064 4.852853 15 H 2.169122 3.320177 4.510630 4.827917 4.136595 16 H 3.320178 2.169122 2.794241 4.136596 4.827919 17 S 2.571330 2.571330 3.903728 4.878678 4.878679 18 O 3.720012 3.720012 5.054588 6.101978 6.101977 19 O 3.249569 3.249567 4.370392 5.246318 5.246319 6 7 8 9 10 6 C 0.000000 7 C 2.559302 0.000000 8 C 3.750874 2.664186 0.000000 9 H 3.910531 4.610666 2.817895 0.000000 10 H 3.416321 5.366359 4.709561 2.486780 0.000000 11 H 2.158877 4.709561 5.366359 4.312896 2.484001 12 H 1.088287 2.817895 4.610666 4.998789 4.312896 13 H 3.050557 1.108131 3.221780 5.199764 5.929502 14 H 4.358992 3.221779 1.108131 3.141003 5.160043 15 H 2.794242 1.107516 3.614186 5.428427 5.896478 16 H 4.510632 3.614186 1.107516 2.694535 4.871674 17 S 3.903729 1.783274 1.783274 4.420430 5.893994 18 O 5.054587 2.655844 2.655845 5.465335 7.114638 19 O 4.370396 2.639493 2.639493 4.836865 6.191535 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.160042 3.140999 0.000000 14 H 5.929500 5.199760 3.435160 0.000000 15 H 4.871673 2.694537 1.748052 4.279779 0.000000 16 H 5.896481 5.428430 4.279780 1.748052 4.442538 17 S 5.893995 4.420432 2.436419 2.436420 2.438223 18 O 7.114638 5.465334 2.759833 2.759835 3.266919 19 O 6.191538 4.836872 3.546754 3.546753 2.797302 16 17 18 19 16 H 0.000000 17 S 2.438223 0.000000 18 O 3.266919 1.445479 0.000000 19 O 2.797302 1.445223 2.489781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038295 0.6954416 0.6190121 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0785049819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000253 0.000000 0.000315 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980630065712E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-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 -0.000125789 0.000002955 0.000596082 2 6 -0.000125793 -0.000003252 0.000596069 3 6 -0.000211134 0.000030432 -0.000122661 4 6 -0.000301602 -0.000010937 -0.000920948 5 6 -0.000301594 0.000011334 -0.000920899 6 6 -0.000211122 -0.000030397 -0.000122609 7 6 -0.000130053 0.000088908 0.001035148 8 6 -0.000130047 -0.000089412 0.001035140 9 1 -0.000017196 0.000002619 -0.000011261 10 1 -0.000020972 0.000003812 -0.000133142 11 1 -0.000020972 -0.000003751 -0.000133136 12 1 -0.000017194 -0.000002616 -0.000011252 13 1 -0.000021103 0.000063610 0.000125773 14 1 -0.000021096 -0.000063674 0.000125749 15 1 -0.000019837 -0.000045047 0.000129719 16 1 -0.000019843 0.000044988 0.000129745 17 16 0.000494015 -0.000000009 0.000157242 18 8 -0.000831306 0.000000262 -0.001400810 19 8 0.002032639 0.000000174 -0.000153947 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032639 RMS 0.000461277 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008158013 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.16449 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717921 0.711083 -0.267136 2 6 0 -0.717855 -0.711025 -0.267465 3 6 0 -1.912899 -1.411068 -0.135242 4 6 0 -3.112202 -0.697668 0.014979 5 6 0 -3.112267 0.697373 0.015300 6 6 0 -1.913030 1.410954 -0.134591 7 6 0 0.637183 1.333108 -0.331178 8 6 0 0.637306 -1.332895 -0.331799 9 1 0 -1.919275 -2.499341 -0.132879 10 1 0 -4.047756 -1.242250 0.137928 11 1 0 -4.047872 1.241811 0.138500 12 1 0 -1.919507 2.499225 -0.131725 13 1 0 0.864717 1.727196 -1.341685 14 1 0 0.864876 -1.726490 -1.342490 15 1 0 0.723581 2.217217 0.330444 16 1 0 0.723787 -2.217304 0.329411 17 16 0 1.720010 0.000045 0.148086 18 8 0 2.907149 0.000293 -0.676772 19 8 0 1.867739 -0.000284 1.585762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422107 0.000000 3 C 2.439035 1.391285 0.000000 4 C 2.792266 2.410986 1.403508 0.000000 5 C 2.410986 2.792266 2.430364 1.395041 0.000000 6 C 1.391285 2.439035 2.822022 2.430364 1.403508 7 C 1.492421 2.453296 3.751241 4.278056 3.818714 8 C 2.453296 1.492421 2.558963 3.818714 4.278056 9 H 3.430466 2.158611 1.088294 2.165863 3.415285 10 H 3.881674 3.396291 2.158874 1.089472 2.156923 11 H 3.396291 3.881674 3.416257 2.156923 1.089472 12 H 2.158611 3.430466 3.910301 3.415285 2.165863 13 H 2.166076 3.098936 4.361119 4.851431 4.326470 14 H 3.098934 2.166075 3.045155 4.326470 4.851429 15 H 2.168748 3.318106 4.509140 4.827971 4.137991 16 H 3.318108 2.168748 2.796075 4.137992 4.827973 17 S 2.573225 2.573225 3.907626 4.884137 4.884137 18 O 3.716739 3.716740 5.051540 6.099037 6.099037 19 O 3.259587 3.259585 4.386957 5.268161 5.268162 6 7 8 9 10 6 C 0.000000 7 C 2.558963 0.000000 8 C 3.751241 2.666003 0.000000 9 H 3.910301 4.611124 2.817139 0.000000 10 H 3.416257 5.366673 4.709424 2.486775 0.000000 11 H 2.158874 4.709423 5.366674 4.312864 2.484061 12 H 1.088294 2.817139 4.611124 4.998567 4.312864 13 H 3.045154 1.108242 3.230440 5.203407 5.927838 14 H 4.361116 3.230439 1.108242 3.132403 5.153647 15 H 2.796075 1.107636 3.612382 5.426350 5.896663 16 H 4.509142 3.612382 1.107636 2.697969 4.873913 17 S 3.907627 1.783050 1.783050 4.423830 5.900045 18 O 5.051539 2.654916 2.654916 5.462450 7.111846 19 O 4.386960 2.639481 2.639480 4.851854 6.215447 11 12 13 14 15 11 H 0.000000 12 H 2.486775 0.000000 13 H 5.153647 3.132401 0.000000 14 H 5.927835 5.203404 3.453687 0.000000 15 H 4.873912 2.697970 1.748158 4.286198 0.000000 16 H 5.896665 5.426352 4.286199 1.748158 4.434521 17 S 5.900046 4.423831 2.435979 2.435979 2.437617 18 O 7.111846 5.462449 2.756054 2.756055 3.270658 19 O 6.215450 4.851859 3.544035 3.544034 2.793247 16 17 18 19 16 H 0.000000 17 S 2.437617 0.000000 18 O 3.270658 1.445576 0.000000 19 O 2.793246 1.445245 2.489866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054397 0.6942471 0.6178537 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0105024667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000247 0.000000 0.000322 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982973788804E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.64D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-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 -0.000120253 0.000003429 0.000569608 2 6 -0.000120256 -0.000003711 0.000569596 3 6 -0.000197007 0.000029729 -0.000119562 4 6 -0.000277062 -0.000010836 -0.000883115 5 6 -0.000277055 0.000011218 -0.000883073 6 6 -0.000196997 -0.000029694 -0.000119521 7 6 -0.000123975 0.000084654 0.000999632 8 6 -0.000123969 -0.000085140 0.000999621 9 1 -0.000016018 0.000002563 -0.000010951 10 1 -0.000018288 0.000003779 -0.000127476 11 1 -0.000018288 -0.000003721 -0.000127471 12 1 -0.000016016 -0.000002560 -0.000010944 13 1 -0.000020124 0.000060845 0.000123093 14 1 -0.000020118 -0.000060907 0.000123071 15 1 -0.000019193 -0.000045111 0.000124573 16 1 -0.000019198 0.000045054 0.000124598 17 16 0.000462434 -0.000000009 0.000151706 18 8 -0.000824296 0.000000250 -0.001334465 19 8 0.001945680 0.000000167 -0.000168919 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945680 RMS 0.000442532 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008585460 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.40879 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719104 0.711001 -0.260630 2 6 0 -0.719038 -0.710946 -0.260959 3 6 0 -1.915069 -1.410951 -0.136635 4 6 0 -3.115446 -0.697683 0.004876 5 6 0 -3.115511 0.697392 0.005197 6 6 0 -1.915200 1.410837 -0.135983 7 6 0 0.635662 1.334001 -0.319677 8 6 0 0.635786 -1.333793 -0.320298 9 1 0 -1.921405 -2.499232 -0.134392 10 1 0 -4.051891 -1.242275 0.120780 11 1 0 -4.052006 1.241844 0.121352 12 1 0 -1.921637 2.499117 -0.133238 13 1 0 0.862420 1.736503 -1.327155 14 1 0 0.862580 -1.735804 -1.327964 15 1 0 0.721056 2.213073 0.348948 16 1 0 0.721262 -2.213169 0.347917 17 16 0 1.721802 0.000045 0.148674 18 8 0 2.900384 0.000295 -0.688524 19 8 0 1.884498 -0.000282 1.584757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421947 0.000000 3 C 2.438932 1.391385 0.000000 4 C 2.792371 2.411144 1.403454 0.000000 5 C 2.411144 2.792371 2.430286 1.395075 0.000000 6 C 1.391385 2.438932 2.821788 2.430286 1.403454 7 C 1.492316 2.453664 3.751599 4.278304 3.818653 8 C 2.453664 1.492316 2.558622 3.818653 4.278304 9 H 3.430315 2.158627 1.088302 2.165805 3.415228 10 H 3.881782 3.396460 2.158871 1.089469 2.156960 11 H 3.396460 3.881782 3.416194 2.156960 1.089469 12 H 2.158627 3.430315 3.910075 3.415228 2.165805 13 H 2.165721 3.102868 4.363284 4.850050 4.321903 14 H 3.102867 2.165721 3.039758 4.321903 4.850049 15 H 2.168379 3.315984 4.507604 4.828005 4.139408 16 H 3.315985 2.168379 2.797961 4.139409 4.828007 17 S 2.575075 2.575075 3.911412 4.889424 4.889425 18 O 3.713340 3.713340 5.048246 6.095752 6.095752 19 O 3.269576 3.269574 4.403395 5.289786 5.289788 6 7 8 9 10 6 C 0.000000 7 C 2.558622 0.000000 8 C 3.751599 2.667793 0.000000 9 H 3.910075 4.611572 2.816387 0.000000 10 H 3.416194 5.366969 4.709271 2.486770 0.000000 11 H 2.158871 4.709271 5.366969 4.312832 2.484119 12 H 1.088302 2.816387 4.611572 4.998349 4.312832 13 H 3.039757 1.108350 3.239111 5.207093 5.926221 14 H 4.363282 3.239111 1.108350 3.123781 5.147276 15 H 2.797961 1.107755 3.610460 5.424209 5.896823 16 H 4.507606 3.610460 1.107755 2.701507 4.876188 17 S 3.911412 1.782832 1.782832 4.427129 5.905901 18 O 5.048245 2.654013 2.654013 5.459336 7.108663 19 O 4.403398 2.639464 2.639464 4.866737 6.239110 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.147276 3.123778 0.000000 14 H 5.926219 5.207090 3.472308 0.000000 15 H 4.876188 2.701509 1.748264 4.292517 0.000000 16 H 5.896824 5.424211 4.292517 1.748264 4.426243 17 S 5.905902 4.427130 2.435548 2.435548 2.437026 18 O 7.108662 5.459335 2.752375 2.752376 3.274478 19 O 6.239112 4.866741 3.541229 3.541229 2.789223 16 17 18 19 16 H 0.000000 17 S 2.437026 0.000000 18 O 3.274479 1.445668 0.000000 19 O 2.789222 1.445270 2.489947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069786 0.6930911 0.6167329 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9446140476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000240 0.000000 0.000329 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985222884843E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-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 -0.000114810 0.000003891 0.000543858 2 6 -0.000114813 -0.000004160 0.000543848 3 6 -0.000183443 0.000029042 -0.000116362 4 6 -0.000253765 -0.000010724 -0.000846052 5 6 -0.000253760 0.000011091 -0.000846016 6 6 -0.000183434 -0.000029007 -0.000116329 7 6 -0.000118038 0.000080495 0.000964319 8 6 -0.000118032 -0.000080961 0.000964306 9 1 -0.000014892 0.000002506 -0.000010631 10 1 -0.000015753 0.000003748 -0.000121937 11 1 -0.000015753 -0.000003692 -0.000121934 12 1 -0.000014891 -0.000002502 -0.000010625 13 1 -0.000019189 0.000058056 0.000120356 14 1 -0.000019183 -0.000058116 0.000120334 15 1 -0.000018545 -0.000045123 0.000119440 16 1 -0.000018550 0.000045069 0.000119464 17 16 0.000432311 -0.000000011 0.000146144 18 8 -0.000815809 0.000000238 -0.001269637 19 8 0.001860347 0.000000160 -0.000182545 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860347 RMS 0.000424180 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009037892 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.65309 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720276 0.710921 -0.254153 2 6 0 -0.720210 -0.710869 -0.254482 3 6 0 -1.917172 -1.410836 -0.138047 4 6 0 -3.118553 -0.697698 -0.005215 5 6 0 -3.118618 0.697412 -0.004893 6 6 0 -1.917302 1.410723 -0.137395 7 6 0 0.634148 1.334879 -0.308110 8 6 0 0.634271 -1.334677 -0.308731 9 1 0 -1.923466 -2.499126 -0.135924 10 1 0 -4.055832 -1.242300 0.103674 11 1 0 -4.055948 1.241876 0.104247 12 1 0 -1.923698 2.499010 -0.134769 13 1 0 0.860167 1.745852 -1.312447 14 1 0 0.860328 -1.745161 -1.313260 15 1 0 0.718519 2.208798 0.367558 16 1 0 0.718724 -2.208902 0.366529 17 16 0 1.723535 0.000045 0.149262 18 8 0 2.893415 0.000297 -0.700204 19 8 0 1.901211 -0.000281 1.583597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421790 0.000000 3 C 2.438830 1.391484 0.000000 4 C 2.792474 2.411298 1.403399 0.000000 5 C 2.411298 2.792474 2.430209 1.395110 0.000000 6 C 1.391484 2.438830 2.821560 2.430209 1.403399 7 C 1.492213 2.454027 3.751947 4.278537 3.818581 8 C 2.454027 1.492213 2.558280 3.818581 4.278537 9 H 3.430167 2.158644 1.088309 2.165747 3.415173 10 H 3.881887 3.396626 2.158866 1.089468 2.156997 11 H 3.396626 3.881887 3.416131 2.156997 1.089467 12 H 2.158644 3.430167 3.909854 3.415173 2.165747 13 H 2.165379 3.106824 4.365490 4.848712 4.317367 14 H 3.106823 2.165379 3.034370 4.317366 4.848710 15 H 2.168015 3.313809 4.506024 4.828022 4.140849 16 H 3.313809 2.168015 2.799902 4.140849 4.828024 17 S 2.576878 2.576877 3.915083 4.894541 4.894541 18 O 3.709812 3.709813 5.044706 6.092124 6.092123 19 O 3.279532 3.279531 4.419703 5.311191 5.311193 6 7 8 9 10 6 C 0.000000 7 C 2.558279 0.000000 8 C 3.751947 2.669557 0.000000 9 H 3.909854 4.612009 2.815639 0.000000 10 H 3.416131 5.367246 4.709106 2.486766 0.000000 11 H 2.158866 4.709106 5.367246 4.312801 2.484176 12 H 1.088309 2.815639 4.612010 4.998136 4.312801 13 H 3.034369 1.108456 3.247789 5.210821 5.924652 14 H 4.365489 3.247788 1.108456 3.115139 5.140934 15 H 2.799902 1.107871 3.608418 5.422003 5.896960 16 H 4.506025 3.608418 1.107871 2.705154 4.878504 17 S 3.915084 1.782621 1.782621 4.430328 5.911564 18 O 5.044706 2.653137 2.653137 5.455994 7.105090 19 O 4.419705 2.639443 2.639443 4.881510 6.262519 11 12 13 14 15 11 H 0.000000 12 H 2.486766 0.000000 13 H 5.140933 3.115137 0.000000 14 H 5.924650 5.210818 3.491013 0.000000 15 H 4.878504 2.705155 1.748370 4.298726 0.000000 16 H 5.896961 5.422005 4.298726 1.748370 4.417700 17 S 5.911564 4.430329 2.435126 2.435126 2.436452 18 O 7.105090 5.455993 2.748800 2.748800 3.278378 19 O 6.262521 4.881513 3.538336 3.538336 2.785236 16 17 18 19 16 H 0.000000 17 S 2.436452 0.000000 18 O 3.278378 1.445757 0.000000 19 O 2.785236 1.445298 2.490024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084477 0.6919736 0.6156494 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8808361221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000234 0.000000 0.000335 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987379205147E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-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 -0.000109472 0.000004369 0.000518806 2 6 -0.000109474 -0.000004624 0.000518797 3 6 -0.000170444 0.000028373 -0.000113059 4 6 -0.000231677 -0.000010610 -0.000809744 5 6 -0.000231672 0.000010963 -0.000809713 6 6 -0.000170437 -0.000028338 -0.000113034 7 6 -0.000112188 0.000076343 0.000929228 8 6 -0.000112182 -0.000076792 0.000929213 9 1 -0.000013813 0.000002453 -0.000010306 10 1 -0.000013362 0.000003716 -0.000116529 11 1 -0.000013362 -0.000003663 -0.000116526 12 1 -0.000013812 -0.000002450 -0.000010301 13 1 -0.000018298 0.000055270 0.000117612 14 1 -0.000018292 -0.000055329 0.000117591 15 1 -0.000017898 -0.000045086 0.000114299 16 1 -0.000017903 0.000045033 0.000114323 17 16 0.000403601 -0.000000011 0.000140607 18 8 -0.000805941 0.000000227 -0.001206297 19 8 0.001776625 0.000000154 -0.000194969 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776625 RMS 0.000406212 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009531231 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.89740 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721435 0.710842 -0.247704 2 6 0 -0.721369 -0.710793 -0.248034 3 6 0 -1.919206 -1.410725 -0.139477 4 6 0 -3.121524 -0.697713 -0.015294 5 6 0 -3.121589 0.697431 -0.014972 6 6 0 -1.919337 1.410612 -0.138825 7 6 0 0.632640 1.335743 -0.296481 8 6 0 0.632763 -1.335547 -0.297102 9 1 0 -1.925458 -2.499021 -0.137474 10 1 0 -4.059581 -1.242323 0.086611 11 1 0 -4.059697 1.241907 0.087184 12 1 0 -1.925690 2.498907 -0.136318 13 1 0 0.857957 1.755238 -1.297560 14 1 0 0.858118 -1.754555 -1.298377 15 1 0 0.715970 2.204388 0.386267 16 1 0 0.716175 -2.204502 0.385241 17 16 0 1.725209 0.000045 0.149851 18 8 0 2.886242 0.000300 -0.711810 19 8 0 1.917874 -0.000280 1.582280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421635 0.000000 3 C 2.438732 1.391583 0.000000 4 C 2.792575 2.411449 1.403344 0.000000 5 C 2.411449 2.792575 2.430133 1.395145 0.000000 6 C 1.391583 2.438732 2.821336 2.430133 1.403344 7 C 1.492112 2.454383 3.752286 4.278757 3.818497 8 C 2.454383 1.492112 2.557938 3.818497 4.278757 9 H 3.430021 2.158660 1.088317 2.165690 3.415120 10 H 3.881990 3.396789 2.158861 1.089466 2.157034 11 H 3.396789 3.881990 3.416069 2.157034 1.089466 12 H 2.158660 3.430021 3.909638 3.415120 2.165690 13 H 2.165049 3.110802 4.367735 4.847417 4.312861 14 H 3.110801 2.165049 3.028993 4.312861 4.847415 15 H 2.167656 3.311580 4.504398 4.828023 4.142315 16 H 3.311581 2.167656 2.801900 4.142315 4.828024 17 S 2.578633 2.578632 3.918640 4.899486 4.899486 18 O 3.706156 3.706156 5.040921 6.088153 6.088153 19 O 3.289451 3.289450 4.435875 5.332372 5.332373 6 7 8 9 10 6 C 0.000000 7 C 2.557938 0.000000 8 C 3.752286 2.671290 0.000000 9 H 3.909638 4.612436 2.814898 0.000000 10 H 3.416069 5.367506 4.708930 2.486762 0.000000 11 H 2.158861 4.708930 5.367506 4.312770 2.484230 12 H 1.088317 2.814898 4.612436 4.997928 4.312770 13 H 3.028992 1.108559 3.256467 5.214588 5.923131 14 H 4.367734 3.256467 1.108559 3.106481 5.134622 15 H 2.801901 1.107986 3.606252 5.419733 5.897076 16 H 4.504399 3.606252 1.107986 2.708911 4.880862 17 S 3.918641 1.782417 1.782417 4.433425 5.917033 18 O 5.040920 2.652288 2.652288 5.452424 7.101130 19 O 4.435877 2.639418 2.639418 4.896169 6.285672 11 12 13 14 15 11 H 0.000000 12 H 2.486762 0.000000 13 H 5.134622 3.106480 0.000000 14 H 5.923130 5.214586 3.509793 0.000000 15 H 4.880862 2.708912 1.748477 4.304818 0.000000 16 H 5.897077 5.419735 4.304819 1.748477 4.408890 17 S 5.917033 4.433426 2.434714 2.434714 2.435895 18 O 7.101129 5.452423 2.745333 2.745334 3.282355 19 O 6.285674 4.896172 3.535357 3.535357 2.781291 16 17 18 19 16 H 0.000000 17 S 2.435895 0.000000 18 O 3.282355 1.445841 0.000000 19 O 2.781291 1.445328 2.490097 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098487 0.6908945 0.6146032 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8191722832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000228 0.000000 0.000342 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989444568820E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.21D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-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 -0.000104239 0.000004833 0.000494443 2 6 -0.000104241 -0.000005076 0.000494434 3 6 -0.000157996 0.000027722 -0.000109668 4 6 -0.000210760 -0.000010494 -0.000774189 5 6 -0.000210757 0.000010833 -0.000774164 6 6 -0.000157990 -0.000027687 -0.000109648 7 6 -0.000106469 0.000072263 0.000894372 8 6 -0.000106464 -0.000072693 0.000894355 9 1 -0.000012781 0.000002401 -0.000009973 10 1 -0.000011109 0.000003686 -0.000111245 11 1 -0.000011109 -0.000003635 -0.000111243 12 1 -0.000012781 -0.000002398 -0.000009969 13 1 -0.000017450 0.000052478 0.000114840 14 1 -0.000017444 -0.000052534 0.000114819 15 1 -0.000017250 -0.000044998 0.000109166 16 1 -0.000017255 0.000044947 0.000109189 17 16 0.000376266 -0.000000012 0.000135088 18 8 -0.000794717 0.000000216 -0.001144463 19 8 0.001694546 0.000000148 -0.000206145 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694546 RMS 0.000388624 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010061516 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.14170 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722580 0.710764 -0.241283 2 6 0 -0.722514 -0.710719 -0.241613 3 6 0 -1.921172 -1.410615 -0.140926 4 6 0 -3.124359 -0.697729 -0.025360 5 6 0 -3.124424 0.697451 -0.025037 6 6 0 -1.921303 1.410503 -0.140273 7 6 0 0.631138 1.336591 -0.284790 8 6 0 0.631262 -1.336400 -0.285411 9 1 0 -1.927381 -2.498920 -0.139040 10 1 0 -4.063140 -1.242345 0.069589 11 1 0 -4.063255 1.241937 0.070163 12 1 0 -1.927612 2.498806 -0.137883 13 1 0 0.855788 1.764658 -1.282496 14 1 0 0.855951 -1.763982 -1.283317 15 1 0 0.713412 2.199843 0.405072 16 1 0 0.713616 -2.199966 0.404048 17 16 0 1.726824 0.000045 0.150441 18 8 0 2.878865 0.000302 -0.723338 19 8 0 1.934484 -0.000278 1.580805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421484 0.000000 3 C 2.438636 1.391680 0.000000 4 C 2.792672 2.411596 1.403290 0.000000 5 C 2.411596 2.792672 2.430060 1.395180 0.000000 6 C 1.391680 2.438636 2.821118 2.430060 1.403290 7 C 1.492013 2.454733 3.752616 4.278962 3.818405 8 C 2.454733 1.492013 2.557597 3.818405 4.278962 9 H 3.429879 2.158677 1.088324 2.165634 3.415069 10 H 3.882089 3.396947 2.158855 1.089464 2.157070 11 H 3.396947 3.882089 3.416008 2.157070 1.089464 12 H 2.158677 3.429879 3.909428 3.415069 2.165634 13 H 2.164731 3.114798 4.370017 4.846165 4.308390 14 H 3.114797 2.164731 3.023630 4.308390 4.846164 15 H 2.167303 3.309299 4.502728 4.828010 4.143810 16 H 3.309299 2.167303 2.803958 4.143810 4.828011 17 S 2.580339 2.580339 3.922082 4.904260 4.904260 18 O 3.702370 3.702370 5.036889 6.083841 6.083841 19 O 3.299330 3.299329 4.451909 5.353326 5.353327 6 7 8 9 10 6 C 0.000000 7 C 2.557597 0.000000 8 C 3.752616 2.672990 0.000000 9 H 3.909428 4.612852 2.814166 0.000000 10 H 3.416008 5.367750 4.708745 2.486759 0.000000 11 H 2.158855 4.708745 5.367750 4.312741 2.484282 12 H 1.088324 2.814166 4.612852 4.997726 4.312741 13 H 3.023629 1.108660 3.265141 5.218392 5.921660 14 H 4.370016 3.265141 1.108660 3.097812 5.128344 15 H 2.803958 1.108099 3.603960 5.417399 5.897173 16 H 4.502729 3.603960 1.108099 2.712781 4.883267 17 S 3.922083 1.782220 1.782220 4.436421 5.922309 18 O 5.036888 2.651466 2.651466 5.448625 7.096783 19 O 4.451911 2.639389 2.639389 4.910710 6.308565 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.128344 3.097811 0.000000 14 H 5.921659 5.218391 3.528640 0.000000 15 H 4.883267 2.712782 1.748583 4.310787 0.000000 16 H 5.897175 5.417401 4.310787 1.748583 4.399809 17 S 5.922309 4.436422 2.434311 2.434311 2.435355 18 O 7.096783 5.448624 2.741979 2.741980 3.286408 19 O 6.308567 4.910713 3.532291 3.532291 2.777391 16 17 18 19 16 H 0.000000 17 S 2.435355 0.000000 18 O 3.286408 1.445922 0.000000 19 O 2.777391 1.445360 2.490167 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111833 0.6898537 0.6135941 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7596231775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000222 0.000000 0.000348 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991420784566E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-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 -0.000099120 0.000005292 0.000470754 2 6 -0.000099121 -0.000005523 0.000470747 3 6 -0.000146095 0.000027088 -0.000106195 4 6 -0.000190983 -0.000010371 -0.000739382 5 6 -0.000190981 0.000010696 -0.000739359 6 6 -0.000146090 -0.000027053 -0.000106182 7 6 -0.000100874 0.000068257 0.000859762 8 6 -0.000100869 -0.000068670 0.000859744 9 1 -0.000011797 0.000002351 -0.000009634 10 1 -0.000008990 0.000003656 -0.000106086 11 1 -0.000008990 -0.000003607 -0.000106084 12 1 -0.000011797 -0.000002347 -0.000009632 13 1 -0.000016642 0.000049684 0.000112038 14 1 -0.000016637 -0.000049739 0.000112018 15 1 -0.000016602 -0.000044857 0.000104047 16 1 -0.000016607 0.000044809 0.000104070 17 16 0.000350284 -0.000000012 0.000129606 18 8 -0.000782199 0.000000205 -0.001084129 19 8 0.001614111 0.000000143 -0.000216102 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614111 RMS 0.000371411 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010632351 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.38600 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723711 0.710689 -0.234890 2 6 0 -0.723646 -0.710646 -0.235219 3 6 0 -1.923068 -1.410509 -0.142392 4 6 0 -3.127058 -0.697744 -0.035412 5 6 0 -3.127123 0.697471 -0.035089 6 6 0 -1.923199 1.410397 -0.141739 7 6 0 0.629643 1.337421 -0.273039 8 6 0 0.629767 -1.337235 -0.273661 9 1 0 -1.929233 -2.498821 -0.140621 10 1 0 -4.066508 -1.242367 0.052609 11 1 0 -4.066623 1.241966 0.053184 12 1 0 -1.929464 2.498707 -0.139464 13 1 0 0.853662 1.774106 -1.267255 14 1 0 0.853825 -1.773437 -1.268080 15 1 0 0.710844 2.195162 0.423965 16 1 0 0.711048 -2.195293 0.422944 17 16 0 1.728379 0.000045 0.151030 18 8 0 2.871286 0.000304 -0.734788 19 8 0 1.951038 -0.000277 1.579171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421335 0.000000 3 C 2.438543 1.391776 0.000000 4 C 2.792767 2.411738 1.403236 0.000000 5 C 2.411738 2.792767 2.429988 1.395215 0.000000 6 C 1.391776 2.438543 2.820906 2.429988 1.403236 7 C 1.491917 2.455077 3.752936 4.279155 3.818305 8 C 2.455077 1.491917 2.557259 3.818305 4.279155 9 H 3.429740 2.158693 1.088331 2.165579 3.415020 10 H 3.882186 3.397102 2.158849 1.089462 2.157106 11 H 3.397102 3.882186 3.415948 2.157106 1.089462 12 H 2.158693 3.429740 3.909223 3.415020 2.165579 13 H 2.164426 3.118812 4.372336 4.844957 4.303954 14 H 3.118811 2.164426 3.018283 4.303954 4.844956 15 H 2.166956 3.306963 4.501013 4.827984 4.145335 16 H 3.306964 2.166956 2.806075 4.145335 4.827984 17 S 2.581995 2.581995 3.925408 4.908864 4.908864 18 O 3.698453 3.698453 5.032610 6.079189 6.079189 19 O 3.309165 3.309165 4.467800 5.374049 5.374050 6 7 8 9 10 6 C 0.000000 7 C 2.557259 0.000000 8 C 3.752936 2.674656 0.000000 9 H 3.909223 4.613256 2.813443 0.000000 10 H 3.415948 5.367978 4.708551 2.486757 0.000000 11 H 2.158849 4.708551 5.367978 4.312712 2.484333 12 H 1.088331 2.813443 4.613256 4.997528 4.312712 13 H 3.018282 1.108758 3.273806 5.222232 5.920238 14 H 4.372335 3.273805 1.108758 3.089135 5.122103 15 H 2.806076 1.108209 3.601539 5.415001 5.897254 16 H 4.501014 3.601540 1.108209 2.716766 4.885719 17 S 3.925409 1.782029 1.782029 4.439315 5.927393 18 O 5.032610 2.650671 2.650671 5.444597 7.092053 19 O 4.467801 2.639356 2.639356 4.925130 6.331196 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.122102 3.089134 0.000000 14 H 5.920237 5.222231 3.547543 0.000000 15 H 4.885719 2.716767 1.748689 4.316623 0.000000 16 H 5.897254 5.415002 4.316624 1.748689 4.390455 17 S 5.927393 4.439315 2.433918 2.433918 2.434833 18 O 7.092053 5.444597 2.738741 2.738742 3.290535 19 O 6.331197 4.925132 3.529138 3.529138 2.773542 16 17 18 19 16 H 0.000000 17 S 2.434833 0.000000 18 O 3.290535 1.445998 0.000000 19 O 2.773542 1.445394 2.490234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124532 0.6888510 0.6126220 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7021889692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000215 0.000000 0.000354 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993309621455E-01 A.U. after 12 cycles NFock= 11 Conv=0.99D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-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 -0.000094131 0.000005766 0.000447724 2 6 -0.000094131 -0.000005986 0.000447718 3 6 -0.000134712 0.000026473 -0.000102649 4 6 -0.000172321 -0.000010227 -0.000705300 5 6 -0.000172322 0.000010537 -0.000705291 6 6 -0.000134708 -0.000026438 -0.000102650 7 6 -0.000095396 0.000064322 0.000825416 8 6 -0.000095390 -0.000064717 0.000825394 9 1 -0.000010860 0.000002302 -0.000009289 10 1 -0.000007000 0.000003627 -0.000101048 11 1 -0.000007000 -0.000003580 -0.000101050 12 1 -0.000010860 -0.000002299 -0.000009291 13 1 -0.000015874 0.000046894 0.000109209 14 1 -0.000015871 -0.000046944 0.000109188 15 1 -0.000015955 -0.000044665 0.000098945 16 1 -0.000015958 0.000044617 0.000098965 17 16 0.000325621 -0.000000011 0.000124161 18 8 -0.000768453 0.000000198 -0.001025274 19 8 0.001535324 0.000000131 -0.000224877 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535324 RMS 0.000354564 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.011249381 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.63030 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724828 0.710615 -0.228523 2 6 0 -0.724762 -0.710576 -0.228852 3 6 0 -1.924895 -1.410406 -0.143874 4 6 0 -3.129622 -0.697759 -0.045451 5 6 0 -3.129686 0.697490 -0.045128 6 6 0 -1.925026 1.410294 -0.143221 7 6 0 0.628156 1.338232 -0.261230 8 6 0 0.628280 -1.338053 -0.261852 9 1 0 -1.931014 -2.498725 -0.142218 10 1 0 -4.069687 -1.242387 0.035672 11 1 0 -4.069802 1.241994 0.036246 12 1 0 -1.931245 2.498612 -0.141061 13 1 0 0.851575 1.783577 -1.251839 14 1 0 0.851740 -1.782915 -1.252668 15 1 0 0.708268 2.190342 0.442943 16 1 0 0.708472 -2.190483 0.441924 17 16 0 1.729876 0.000045 0.151619 18 8 0 2.863507 0.000306 -0.746156 19 8 0 1.967533 -0.000276 1.577378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421190 0.000000 3 C 2.438453 1.391870 0.000000 4 C 2.792860 2.411877 1.403182 0.000000 5 C 2.411877 2.792860 2.429918 1.395249 0.000000 6 C 1.391870 2.438453 2.820700 2.429918 1.403182 7 C 1.491824 2.455412 3.753246 4.279336 3.818197 8 C 2.455412 1.491824 2.556923 3.818197 4.279336 9 H 3.429605 2.158709 1.088337 2.165526 3.414972 10 H 3.882280 3.397252 2.158842 1.089460 2.157141 11 H 3.397252 3.882280 3.415889 2.157141 1.089460 12 H 2.158709 3.429605 3.909024 3.414972 2.165526 13 H 2.164133 3.122841 4.374688 4.843793 4.299556 14 H 3.122841 2.164133 3.012954 4.299556 4.843792 15 H 2.166616 3.304574 4.499254 4.827946 4.146892 16 H 3.304575 2.166616 2.808256 4.146893 4.827946 17 S 2.583600 2.583599 3.928618 4.913297 4.913297 18 O 3.694405 3.694405 5.028085 6.074197 6.074197 19 O 3.318953 3.318952 4.483544 5.394538 5.394539 6 7 8 9 10 6 C 0.000000 7 C 2.556923 0.000000 8 C 3.753246 2.676285 0.000000 9 H 3.909024 4.613649 2.812731 0.000000 10 H 3.415889 5.368191 4.708351 2.486755 0.000000 11 H 2.158842 4.708351 5.368192 4.312684 2.484381 12 H 1.088337 2.812731 4.613649 4.997337 4.312684 13 H 3.012953 1.108853 3.282454 5.226105 5.918865 14 H 4.374687 3.282454 1.108853 3.080455 5.115900 15 H 2.808256 1.108318 3.598987 5.412539 5.897318 16 H 4.499255 3.598987 1.108318 2.720867 4.888223 17 S 3.928618 1.781846 1.781846 4.442106 5.932285 18 O 5.028085 2.649904 2.649904 5.440342 7.086940 19 O 4.483545 2.639321 2.639320 4.939425 6.353560 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.115900 3.080454 0.000000 14 H 5.918864 5.226103 3.566492 0.000000 15 H 4.888223 2.720868 1.748794 4.322321 0.000000 16 H 5.897319 5.412540 4.322321 1.748794 4.380825 17 S 5.932286 4.442106 2.433535 2.433535 2.434328 18 O 7.086939 5.440342 2.735624 2.735624 3.294733 19 O 6.353561 4.939427 3.525899 3.525899 2.769747 16 17 18 19 16 H 0.000000 17 S 2.434328 0.000000 18 O 3.294733 1.446070 0.000000 19 O 2.769747 1.445431 2.490297 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136600 0.6878862 0.6116867 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6468702591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000209 0.000000 0.000361 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995112815298E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-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 -0.000089242 0.000006182 0.000425328 2 6 -0.000089242 -0.000006388 0.000425322 3 6 -0.000123914 0.000025879 -0.000099033 4 6 -0.000154706 -0.000010132 -0.000671962 5 6 -0.000154706 0.000010428 -0.000671945 6 6 -0.000123910 -0.000025845 -0.000099034 7 6 -0.000090052 0.000060490 0.000791340 8 6 -0.000090046 -0.000060866 0.000791317 9 1 -0.000009967 0.000002254 -0.000008944 10 1 -0.000005136 0.000003599 -0.000096131 11 1 -0.000005136 -0.000003555 -0.000096129 12 1 -0.000009967 -0.000002251 -0.000008941 13 1 -0.000015144 0.000044101 0.000106346 14 1 -0.000015139 -0.000044157 0.000106328 15 1 -0.000015307 -0.000044414 0.000093861 16 1 -0.000015313 0.000044372 0.000093887 17 16 0.000302267 -0.000000014 0.000118742 18 8 -0.000753526 0.000000186 -0.000967898 19 8 0.001458185 0.000000130 -0.000232454 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458185 RMS 0.000338079 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 = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.011913747 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.87461 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725929 0.710543 -0.222181 2 6 0 -0.725863 -0.710507 -0.222511 3 6 0 -1.926651 -1.410306 -0.145373 4 6 0 -3.132050 -0.697774 -0.055476 5 6 0 -3.132115 0.697510 -0.055153 6 6 0 -1.926781 1.410195 -0.144719 7 6 0 0.626677 1.339024 -0.249365 8 6 0 0.626801 -1.338850 -0.249987 9 1 0 -1.932724 -2.498631 -0.143829 10 1 0 -4.072678 -1.242407 0.018775 11 1 0 -4.072794 1.242021 0.019350 12 1 0 -1.932956 2.498519 -0.142671 13 1 0 0.849529 1.793066 -1.236249 14 1 0 0.849695 -1.792413 -1.237082 15 1 0 0.705686 2.185384 0.461997 16 1 0 0.705889 -2.185533 0.460981 17 16 0 1.731313 0.000045 0.152208 18 8 0 2.855527 0.000308 -0.757440 19 8 0 1.983965 -0.000274 1.575425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421049 0.000000 3 C 2.438366 1.391963 0.000000 4 C 2.792949 2.412011 1.403129 0.000000 5 C 2.412011 2.792949 2.429850 1.395284 0.000000 6 C 1.391963 2.438366 2.820500 2.429850 1.403129 7 C 1.491734 2.455740 3.753546 4.279505 3.818085 8 C 2.455740 1.491734 2.556592 3.818085 4.279505 9 H 3.429474 2.158725 1.088344 2.165474 3.414926 10 H 3.882371 3.397398 2.158835 1.089459 2.157175 11 H 3.397398 3.882371 3.415831 2.157175 1.089459 12 H 2.158725 3.429474 3.908831 3.414926 2.165474 13 H 2.163853 3.126884 4.377074 4.842673 4.295197 14 H 3.126883 2.163853 3.007645 4.295197 4.842672 15 H 2.166282 3.302131 4.497453 4.827898 4.148485 16 H 3.302131 2.166282 2.810499 4.148485 4.827898 17 S 2.585152 2.585152 3.931710 4.917559 4.917559 18 O 3.690224 3.690225 5.023313 6.068867 6.068867 19 O 3.328689 3.328689 4.499138 5.414790 5.414791 6 7 8 9 10 6 C 0.000000 7 C 2.556592 0.000000 8 C 3.753546 2.677874 0.000000 9 H 3.908831 4.614030 2.812033 0.000000 10 H 3.415831 5.368391 4.708146 2.486754 0.000000 11 H 2.158835 4.708146 5.368391 4.312656 2.484428 12 H 1.088344 2.812033 4.614030 4.997151 4.312656 13 H 3.007645 1.108945 3.291082 5.230008 5.917542 14 H 4.377073 3.291082 1.108945 3.071775 5.109740 15 H 2.810500 1.108424 3.596300 5.410012 5.897369 16 H 4.497453 3.596300 1.108424 2.725088 4.890781 17 S 3.931710 1.781670 1.781670 4.444793 5.936986 18 O 5.023313 2.649164 2.649165 5.435859 7.081446 19 O 4.499139 2.639282 2.639282 4.953592 6.375655 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.109740 3.071774 0.000000 14 H 5.917542 5.230007 3.585479 0.000000 15 H 4.890781 2.725088 1.748898 4.327872 0.000000 16 H 5.897370 5.410013 4.327872 1.748898 4.370918 17 S 5.936987 4.444794 2.433163 2.433163 2.433842 18 O 7.081446 5.435859 2.732630 2.732630 3.298999 19 O 6.375656 4.953593 3.522574 3.522573 2.766012 16 17 18 19 16 H 0.000000 17 S 2.433842 0.000000 18 O 3.298999 1.446138 0.000000 19 O 2.766012 1.445469 2.490357 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148055 0.6869594 0.6107881 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5936670962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000203 0.000000 0.000367 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996832065283E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-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 -0.000084474 0.000006584 0.000403543 2 6 -0.000084475 -0.000006782 0.000403539 3 6 -0.000113630 0.000025304 -0.000095363 4 6 -0.000138126 -0.000010034 -0.000639329 5 6 -0.000138124 0.000010318 -0.000639314 6 6 -0.000113627 -0.000025272 -0.000095357 7 6 -0.000084828 0.000056754 0.000757541 8 6 -0.000084824 -0.000057117 0.000757525 9 1 -0.000009122 0.000002208 -0.000008594 10 1 -0.000003392 0.000003571 -0.000091329 11 1 -0.000003392 -0.000003529 -0.000091329 12 1 -0.000009121 -0.000002205 -0.000008593 13 1 -0.000014473 0.000041320 0.000103457 14 1 -0.000014469 -0.000041369 0.000103440 15 1 -0.000014663 -0.000044110 0.000088810 16 1 -0.000014667 0.000044069 0.000088830 17 16 0.000280159 -0.000000013 0.000113350 18 8 -0.000737445 0.000000170 -0.000912001 19 8 0.001382692 0.000000131 -0.000238826 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382692 RMS 0.000321944 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 = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.012631118 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.11891 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727013 0.710472 -0.215865 2 6 0 -0.726948 -0.710439 -0.216195 3 6 0 -1.928335 -1.410209 -0.146886 4 6 0 -3.134343 -0.697789 -0.065488 5 6 0 -3.134408 0.697529 -0.065165 6 6 0 -1.928466 1.410098 -0.146232 7 6 0 0.625205 1.339795 -0.237445 8 6 0 0.625329 -1.339627 -0.238068 9 1 0 -1.934363 -2.498541 -0.145453 10 1 0 -4.075483 -1.242426 0.001919 11 1 0 -4.075598 1.242047 0.002494 12 1 0 -1.934594 2.498429 -0.144295 13 1 0 0.847522 1.802569 -1.220486 14 1 0 0.847688 -1.801923 -1.221324 15 1 0 0.703098 2.180286 0.481124 16 1 0 0.703300 -2.180444 0.480110 17 16 0 1.732692 0.000045 0.152795 18 8 0 2.847348 0.000311 -0.768638 19 8 0 2.000332 -0.000273 1.573310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420912 0.000000 3 C 2.438282 1.392054 0.000000 4 C 2.793036 2.412141 1.403076 0.000000 5 C 2.412141 2.793036 2.429784 1.395318 0.000000 6 C 1.392054 2.438282 2.820307 2.429784 1.403076 7 C 1.491646 2.456060 3.753837 4.279663 3.817967 8 C 2.456060 1.491646 2.556266 3.817967 4.279664 9 H 3.429347 2.158741 1.088350 2.165423 3.414882 10 H 3.882459 3.397539 2.158828 1.089457 2.157208 11 H 3.397539 3.882459 3.415774 2.157208 1.089457 12 H 2.158741 3.429347 3.908644 3.414882 2.165423 13 H 2.163585 3.130937 4.379491 4.841597 4.290879 14 H 3.130936 2.163585 3.002360 4.290879 4.841596 15 H 2.165956 3.299633 4.495608 4.827842 4.150115 16 H 3.299633 2.165956 2.812809 4.150115 4.827842 17 S 2.586652 2.586651 3.934684 4.921651 4.921651 18 O 3.685912 3.685912 5.018295 6.063199 6.063199 19 O 3.338371 3.338370 4.514579 5.434802 5.434803 6 7 8 9 10 6 C 0.000000 7 C 2.556266 0.000000 8 C 3.753837 2.679422 0.000000 9 H 3.908644 4.614398 2.811349 0.000000 10 H 3.415774 5.368577 4.707937 2.486753 0.000000 11 H 2.158828 4.707937 5.368577 4.312630 2.484473 12 H 1.088350 2.811349 4.614398 4.996971 4.312630 13 H 3.002359 1.109033 3.299683 5.233940 5.916269 14 H 4.379490 3.299683 1.109033 3.063100 5.103624 15 H 2.812809 1.108528 3.593476 5.407423 5.897409 16 H 4.495608 3.593476 1.108528 2.729429 4.893395 17 S 3.934685 1.781501 1.781501 4.447378 5.941497 18 O 5.018295 2.648453 2.648453 5.431148 7.075573 19 O 4.514579 2.639241 2.639241 4.967626 6.397479 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.103623 3.063099 0.000000 14 H 5.916268 5.233939 3.604492 0.000000 15 H 4.893395 2.729429 1.749001 4.333269 0.000000 16 H 5.897409 5.407423 4.333269 1.749001 4.360731 17 S 5.941497 4.447378 2.432801 2.432801 2.433375 18 O 7.075573 5.431148 2.729763 2.729763 3.303332 19 O 6.397480 4.967628 3.519163 3.519163 2.762341 16 17 18 19 16 H 0.000000 17 S 2.433375 0.000000 18 O 3.303332 1.446201 0.000000 19 O 2.762340 1.445508 2.490414 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158911 0.6860703 0.6099260 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5425797324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000196 0.000000 0.000372 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998469031463E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-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 -0.000079880 0.000007057 0.000382382 2 6 -0.000079880 -0.000007244 0.000382371 3 6 -0.000103790 0.000024750 -0.000091641 4 6 -0.000122593 -0.000009867 -0.000607378 5 6 -0.000122594 0.000010137 -0.000607375 6 6 -0.000103788 -0.000024717 -0.000091650 7 6 -0.000079720 0.000053091 0.000724033 8 6 -0.000079716 -0.000053435 0.000724011 9 1 -0.000008319 0.000002165 -0.000008240 10 1 -0.000001763 0.000003544 -0.000086643 11 1 -0.000001763 -0.000003504 -0.000086646 12 1 -0.000008320 -0.000002162 -0.000008243 13 1 -0.000013814 0.000038556 0.000100541 14 1 -0.000013812 -0.000038603 0.000100524 15 1 -0.000014020 -0.000043751 0.000083781 16 1 -0.000014024 0.000043710 0.000083801 17 16 0.000259211 -0.000000011 0.000108012 18 8 -0.000720254 0.000000165 -0.000857554 19 8 0.001308840 0.000000120 -0.000244088 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308840 RMS 0.000306152 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 37 Maximum DWI gradient std dev = 0.013412040 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.36321 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728081 0.710404 -0.209573 2 6 0 -0.728015 -0.710374 -0.209902 3 6 0 -1.929948 -1.410115 -0.148414 4 6 0 -3.136502 -0.697804 -0.075485 5 6 0 -3.136566 0.697548 -0.075162 6 6 0 -1.930079 1.410005 -0.147760 7 6 0 0.623741 1.340544 -0.225473 8 6 0 0.623866 -1.340381 -0.226095 9 1 0 -1.935929 -2.498454 -0.147089 10 1 0 -4.078101 -1.242443 -0.014896 11 1 0 -4.078216 1.242072 -0.014321 12 1 0 -1.936161 2.498343 -0.145932 13 1 0 0.845552 1.812080 -1.204553 14 1 0 0.845720 -1.811441 -1.205395 15 1 0 0.700506 2.175047 0.500316 16 1 0 0.700708 -2.175215 0.499305 17 16 0 1.734011 0.000045 0.153382 18 8 0 2.838971 0.000313 -0.779749 19 8 0 2.016630 -0.000272 1.571035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420779 0.000000 3 C 2.438201 1.392142 0.000000 4 C 2.793120 2.412267 1.403024 0.000000 5 C 2.412267 2.793120 2.429720 1.395352 0.000000 6 C 1.392142 2.438201 2.820120 2.429720 1.403024 7 C 1.491561 2.456370 3.754117 4.279811 3.817846 8 C 2.456370 1.491561 2.555946 3.817846 4.279811 9 H 3.429223 2.158756 1.088356 2.165374 3.414840 10 H 3.882544 3.397676 2.158820 1.089455 2.157241 11 H 3.397676 3.882544 3.415719 2.157241 1.089455 12 H 2.158756 3.429223 3.908463 3.414840 2.165374 13 H 2.163330 3.134999 4.381937 4.840564 4.286604 14 H 3.134998 2.163330 2.997099 4.286603 4.840563 15 H 2.165637 3.297081 4.493721 4.827779 4.151783 16 H 3.297081 2.165637 2.815185 4.151783 4.827779 17 S 2.588097 2.588097 3.937540 4.925572 4.925573 18 O 3.681466 3.681466 5.013031 6.057196 6.057196 19 O 3.347994 3.347994 4.529861 5.454571 5.454572 6 7 8 9 10 6 C 0.000000 7 C 2.555946 0.000000 8 C 3.754117 2.680925 0.000000 9 H 3.908463 4.614755 2.810680 0.000000 10 H 3.415719 5.368751 4.707727 2.486753 0.000000 11 H 2.158820 4.707727 5.368751 4.312605 2.484516 12 H 1.088356 2.810680 4.614755 4.996797 4.312605 13 H 2.997099 1.109118 3.308252 5.237897 5.915045 14 H 4.381936 3.308252 1.109118 3.054434 5.097554 15 H 2.815185 1.108629 3.590513 5.404770 5.897438 16 H 4.493721 3.590513 1.108629 2.733891 4.896068 17 S 3.937541 1.781339 1.781339 4.449858 5.945817 18 O 5.013031 2.647770 2.647770 5.426211 7.069323 19 O 4.529862 2.639198 2.639198 4.981525 6.419028 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.097554 3.054433 0.000000 14 H 5.915044 5.237896 3.623521 0.000000 15 H 4.896068 2.733892 1.749103 4.338505 0.000000 16 H 5.897438 5.404771 4.338505 1.749103 4.350262 17 S 5.945817 4.449858 2.432451 2.432451 2.432927 18 O 7.069323 5.426210 2.727027 2.727027 3.307729 19 O 6.419029 4.981526 3.515669 3.515669 2.758738 16 17 18 19 16 H 0.000000 17 S 2.432927 0.000000 18 O 3.307729 1.446261 0.000000 19 O 2.758738 1.445550 2.490468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169185 0.6852189 0.6091004 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4936070486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000190 0.000000 0.000378 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100002533129 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=3.10D-03 Max=4.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-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 -0.000075379 0.000007416 0.000361778 2 6 -0.000075377 -0.000007591 0.000361781 3 6 -0.000094559 0.000024217 -0.000087859 4 6 -0.000107982 -0.000009794 -0.000576131 5 6 -0.000107982 0.000010051 -0.000576112 6 6 -0.000094555 -0.000024186 -0.000087858 7 6 -0.000074749 0.000049566 0.000690806 8 6 -0.000074744 -0.000049894 0.000690788 9 1 -0.000007560 0.000002123 -0.000007888 10 1 -0.000000248 0.000003517 -0.000082077 11 1 -0.000000247 -0.000003480 -0.000082074 12 1 -0.000007559 -0.000002120 -0.000007883 13 1 -0.000013185 0.000035798 0.000097592 14 1 -0.000013180 -0.000035847 0.000097577 15 1 -0.000013379 -0.000043333 0.000078786 16 1 -0.000013384 0.000043297 0.000078809 17 16 0.000239484 -0.000000014 0.000102756 18 8 -0.000702013 0.000000149 -0.000804555 19 8 0.001236600 0.000000124 -0.000248237 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236600 RMS 0.000290694 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 41 Maximum DWI gradient std dev = 0.014254672 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.60751 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729132 0.710338 -0.203304 2 6 0 -0.729066 -0.710311 -0.203634 3 6 0 -1.931488 -1.410025 -0.149955 4 6 0 -3.138526 -0.697818 -0.085469 5 6 0 -3.138590 0.697567 -0.085145 6 6 0 -1.931619 1.409915 -0.149301 7 6 0 0.622287 1.341270 -0.213449 8 6 0 0.622411 -1.341113 -0.214072 9 1 0 -1.937423 -2.498370 -0.148738 10 1 0 -4.080535 -1.242460 -0.031671 11 1 0 -4.080650 1.242097 -0.031096 12 1 0 -1.937655 2.498259 -0.147580 13 1 0 0.843620 1.821593 -1.188450 14 1 0 0.843788 -1.820963 -1.189296 15 1 0 0.697911 2.169668 0.519567 16 1 0 0.698112 -2.169844 0.518559 17 16 0 1.735271 0.000045 0.153967 18 8 0 2.830398 0.000315 -0.790769 19 8 0 2.032857 -0.000270 1.568598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420650 0.000000 3 C 2.438123 1.392228 0.000000 4 C 2.793200 2.412388 1.402974 0.000000 5 C 2.412388 2.793200 2.429658 1.395385 0.000000 6 C 1.392228 2.438123 2.819940 2.429658 1.402974 7 C 1.491479 2.456671 3.754387 4.279949 3.817723 8 C 2.456671 1.491479 2.555633 3.817723 4.279949 9 H 3.429104 2.158771 1.088362 2.165326 3.414800 10 H 3.882625 3.397807 2.158812 1.089454 2.157272 11 H 3.397807 3.882625 3.415665 2.157272 1.089454 12 H 2.158771 3.429104 3.908289 3.414800 2.165326 13 H 2.163087 3.139067 4.384410 4.839575 4.282372 14 H 3.139067 2.163087 2.991866 4.282372 4.839574 15 H 2.165326 3.294474 4.491792 4.827710 4.153492 16 H 3.294475 2.165326 2.817629 4.153492 4.827711 17 S 2.589487 2.589487 3.940278 4.929324 4.929324 18 O 3.676887 3.676887 5.007520 6.050858 6.050858 19 O 3.357557 3.357556 4.544983 5.474095 5.474095 6 7 8 9 10 6 C 0.000000 7 C 2.555633 0.000000 8 C 3.754387 2.682383 0.000000 9 H 3.908289 4.615098 2.810029 0.000000 10 H 3.415665 5.368913 4.707515 2.486753 0.000000 11 H 2.158812 4.707515 5.368913 4.312580 2.484557 12 H 1.088362 2.810029 4.615098 4.996629 4.312580 13 H 2.991866 1.109200 3.316784 5.241878 5.913870 14 H 4.384410 3.316784 1.109200 3.045781 5.091534 15 H 2.817629 1.108727 3.587410 5.402054 5.897459 16 H 4.491793 3.587410 1.108727 2.738478 4.898802 17 S 3.940278 1.781183 1.781183 4.452234 5.949948 18 O 5.007520 2.647114 2.647114 5.421047 7.062698 19 O 4.544983 2.639154 2.639154 4.995285 6.440300 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.091534 3.045780 0.000000 14 H 5.913869 5.241877 3.642556 0.000000 15 H 4.898802 2.738478 1.749203 4.343573 0.000000 16 H 5.897459 5.402055 4.343573 1.749203 4.339512 17 S 5.949948 4.452234 2.432111 2.432111 2.432498 18 O 7.062698 5.421046 2.724425 2.724425 3.312186 19 O 6.440300 4.995286 3.512092 3.512091 2.755210 16 17 18 19 16 H 0.000000 17 S 2.432498 0.000000 18 O 3.312186 1.446316 0.000000 19 O 2.755209 1.445592 2.490519 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178892 0.6844050 0.6083111 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4467493809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000184 0.000000 0.000384 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100150253731 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-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 -0.000071037 0.000007834 0.000341768 2 6 -0.000071038 -0.000008002 0.000341759 3 6 -0.000085755 0.000023706 -0.000084053 4 6 -0.000094353 -0.000009658 -0.000545534 5 6 -0.000094352 0.000009902 -0.000545526 6 6 -0.000085754 -0.000023675 -0.000084053 7 6 -0.000069891 0.000046129 0.000657872 8 6 -0.000069887 -0.000046443 0.000657858 9 1 -0.000006843 0.000002082 -0.000007529 10 1 0.000001164 0.000003493 -0.000077606 11 1 0.000001164 -0.000003457 -0.000077608 12 1 -0.000006843 -0.000002079 -0.000007530 13 1 -0.000012588 0.000033066 0.000094617 14 1 -0.000012586 -0.000033110 0.000094604 15 1 -0.000012741 -0.000042859 0.000073828 16 1 -0.000012746 0.000042824 0.000073847 17 16 0.000220830 -0.000000012 0.000097555 18 8 -0.000682720 0.000000138 -0.000752991 19 8 0.001165976 0.000000119 -0.000251277 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165976 RMS 0.000275561 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015171460 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.85182 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730164 0.710274 -0.197058 2 6 0 -0.730099 -0.710250 -0.197388 3 6 0 -1.932956 -1.409938 -0.151509 4 6 0 -3.140415 -0.697832 -0.095438 5 6 0 -3.140480 0.697586 -0.095114 6 6 0 -1.933086 1.409829 -0.150855 7 6 0 0.620840 1.341971 -0.201377 8 6 0 0.620965 -1.341820 -0.202000 9 1 0 -1.938845 -2.498289 -0.150397 10 1 0 -4.082784 -1.242476 -0.048407 11 1 0 -4.082899 1.242120 -0.047832 12 1 0 -1.939076 2.498179 -0.149239 13 1 0 0.841724 1.831104 -1.172181 14 1 0 0.841893 -1.830482 -1.173031 15 1 0 0.695314 2.164147 0.538872 16 1 0 0.695515 -2.164332 0.537866 17 16 0 1.736472 0.000045 0.154551 18 8 0 2.821629 0.000317 -0.801697 19 8 0 2.049010 -0.000269 1.565998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420525 0.000000 3 C 2.438049 1.392312 0.000000 4 C 2.793278 2.412504 1.402924 0.000000 5 C 2.412504 2.793278 2.429598 1.395418 0.000000 6 C 1.392312 2.438049 2.819767 2.429598 1.402924 7 C 1.491400 2.456963 3.754646 4.280078 3.817598 8 C 2.456963 1.491400 2.555328 3.817598 4.280078 9 H 3.428989 2.158786 1.088368 2.165280 3.414761 10 H 3.882704 3.397934 2.158804 1.089453 2.157303 11 H 3.397934 3.882704 3.415613 2.157303 1.089453 12 H 2.158786 3.428989 3.908122 3.414761 2.165280 13 H 2.162858 3.143140 4.386909 4.838629 4.278187 14 H 3.143140 2.162858 2.986662 4.278187 4.838628 15 H 2.165023 3.291814 4.489822 4.827638 4.155244 16 H 3.291814 2.165023 2.820143 4.155244 4.827638 17 S 2.590821 2.590821 3.942896 4.932906 4.932906 18 O 3.672175 3.672175 5.001764 6.044187 6.044187 19 O 3.367054 3.367054 4.559940 5.493369 5.493369 6 7 8 9 10 6 C 0.000000 7 C 2.555328 0.000000 8 C 3.754646 2.683791 0.000000 9 H 3.908122 4.615429 2.809396 0.000000 10 H 3.415613 5.369064 4.707304 2.486754 0.000000 11 H 2.158804 4.707304 5.369064 4.312557 2.484596 12 H 1.088368 2.809396 4.615429 4.996468 4.312557 13 H 2.986662 1.109279 3.325272 5.245879 5.912744 14 H 4.386909 3.325272 1.109279 3.037145 5.085565 15 H 2.820143 1.108822 3.584163 5.399277 5.897473 16 H 4.489823 3.584163 1.108822 2.743189 4.901599 17 S 3.942896 1.781035 1.781035 4.454506 5.953889 18 O 5.001764 2.646487 2.646487 5.415657 7.055700 19 O 4.559940 2.639109 2.639108 5.008903 6.461291 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.085565 3.037145 0.000000 14 H 5.912743 5.245879 3.661586 0.000000 15 H 4.901599 2.743189 1.749301 4.348465 0.000000 16 H 5.897474 5.399277 4.348466 1.749301 4.328479 17 S 5.953889 4.454506 2.431784 2.431784 2.432088 18 O 7.055700 5.415656 2.721960 2.721960 3.316700 19 O 6.461291 5.008903 3.508432 3.508432 2.751759 16 17 18 19 16 H 0.000000 17 S 2.432088 0.000000 18 O 3.316700 1.446367 0.000000 19 O 2.751759 1.445636 2.490567 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188048 0.6836285 0.6075581 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4020061517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000178 0.000000 0.000389 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100290217471 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.41D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-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 -0.000066828 0.000008218 0.000322290 2 6 -0.000066827 -0.000008375 0.000322285 3 6 -0.000077459 0.000023216 -0.000080209 4 6 -0.000081626 -0.000009542 -0.000515595 5 6 -0.000081627 0.000009774 -0.000515586 6 6 -0.000077457 -0.000023185 -0.000080215 7 6 -0.000065159 0.000042820 0.000625235 8 6 -0.000065156 -0.000043117 0.000625219 9 1 -0.000006168 0.000002043 -0.000007170 10 1 0.000002471 0.000003469 -0.000073241 11 1 0.000002471 -0.000003435 -0.000073242 12 1 -0.000006168 -0.000002040 -0.000007171 13 1 -0.000012021 0.000030350 0.000091613 14 1 -0.000012019 -0.000030394 0.000091600 15 1 -0.000012107 -0.000042326 0.000068907 16 1 -0.000012111 0.000042293 0.000068927 17 16 0.000203277 -0.000000012 0.000092429 18 8 -0.000662427 0.000000130 -0.000702844 19 8 0.001096940 0.000000114 -0.000253232 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096940 RMS 0.000260743 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.016170214 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.09612 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731178 0.710213 -0.190834 2 6 0 -0.731113 -0.710192 -0.191163 3 6 0 -1.934350 -1.409854 -0.153074 4 6 0 -3.142171 -0.697846 -0.105392 5 6 0 -3.142236 0.697604 -0.105069 6 6 0 -1.934481 1.409746 -0.152420 7 6 0 0.619403 1.342647 -0.189258 8 6 0 0.619528 -1.342502 -0.189882 9 1 0 -1.940193 -2.498211 -0.152066 10 1 0 -4.084850 -1.242490 -0.065105 11 1 0 -4.084965 1.242142 -0.064529 12 1 0 -1.940425 2.498102 -0.150908 13 1 0 0.839863 1.840608 -1.155746 14 1 0 0.840033 -1.839993 -1.156601 15 1 0 0.692717 2.158484 0.558223 16 1 0 0.692917 -2.158679 0.557220 17 16 0 1.737615 0.000044 0.155133 18 8 0 2.812667 0.000319 -0.812531 19 8 0 2.065086 -0.000267 1.563237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420405 0.000000 3 C 2.437977 1.392393 0.000000 4 C 2.793352 2.412615 1.402876 0.000000 5 C 2.412615 2.793352 2.429541 1.395449 0.000000 6 C 1.392393 2.437977 2.819600 2.429541 1.402876 7 C 1.491324 2.457244 3.754894 4.280197 3.817473 8 C 2.457244 1.491324 2.555031 3.817473 4.280197 9 H 3.428878 2.158800 1.088373 2.165236 3.414725 10 H 3.882779 3.398056 2.158796 1.089451 2.157332 11 H 3.398056 3.882779 3.415563 2.157332 1.089451 12 H 2.158800 3.428878 3.907961 3.414725 2.165236 13 H 2.162642 3.147216 4.389432 4.837726 4.274049 14 H 3.147215 2.162642 2.981491 4.274049 4.837725 15 H 2.164729 3.289099 4.487813 4.827564 4.157041 16 H 3.289099 2.164729 2.822727 4.157041 4.827564 17 S 2.592098 2.592098 3.945394 4.936318 4.936318 18 O 3.667328 3.667328 4.995763 6.037183 6.037183 19 O 3.376483 3.376483 4.574729 5.512392 5.512392 6 7 8 9 10 6 C 0.000000 7 C 2.555031 0.000000 8 C 3.754894 2.685149 0.000000 9 H 3.907961 4.615746 2.808784 0.000000 10 H 3.415563 5.369204 4.707095 2.486755 0.000000 11 H 2.158796 4.707095 5.369204 4.312534 2.484633 12 H 1.088373 2.808784 4.615746 4.996313 4.312534 13 H 2.981491 1.109354 3.333711 5.249899 5.911666 14 H 4.389432 3.333711 1.109354 3.028531 5.079650 15 H 2.822727 1.108915 3.580771 5.396437 5.897483 16 H 4.487813 3.580771 1.108915 2.748025 4.904462 17 S 3.945394 1.780894 1.780894 4.456672 5.957641 18 O 4.995762 2.645887 2.645887 5.410042 7.048330 19 O 4.574729 2.639063 2.639063 5.022375 6.482000 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.079650 3.028531 0.000000 14 H 5.911666 5.249899 3.680602 0.000000 15 H 4.904462 2.748025 1.749396 4.353176 0.000000 16 H 5.897484 5.396438 4.353176 1.749396 4.317163 17 S 5.957641 4.456672 2.431468 2.431468 2.431698 18 O 7.048330 5.410041 2.719635 2.719635 3.321270 19 O 6.482000 5.022375 3.504691 3.504691 2.748391 16 17 18 19 16 H 0.000000 17 S 2.431698 0.000000 18 O 3.321270 1.446413 0.000000 19 O 2.748391 1.445681 2.490613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196668 0.6828894 0.6068411 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3593760664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000171 0.000000 0.000394 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100422571775 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.86D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-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 -0.000062763 0.000008593 0.000303334 2 6 -0.000062762 -0.000008741 0.000303328 3 6 -0.000069635 0.000022747 -0.000076340 4 6 -0.000069787 -0.000009424 -0.000486281 5 6 -0.000069787 0.000009643 -0.000486274 6 6 -0.000069633 -0.000022719 -0.000076347 7 6 -0.000060546 0.000039635 0.000592889 8 6 -0.000060543 -0.000039916 0.000592874 9 1 -0.000005533 0.000002006 -0.000006811 10 1 0.000003679 0.000003446 -0.000068974 11 1 0.000003679 -0.000003414 -0.000068976 12 1 -0.000005533 -0.000002003 -0.000006811 13 1 -0.000011483 0.000027659 0.000088580 14 1 -0.000011480 -0.000027701 0.000088567 15 1 -0.000011475 -0.000041735 0.000064028 16 1 -0.000011479 0.000041705 0.000064047 17 16 0.000186788 -0.000000011 0.000087378 18 8 -0.000641177 0.000000120 -0.000654081 19 8 0.001029470 0.000000109 -0.000254131 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029470 RMS 0.000246228 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 = 0.000000021 at pt 41 Maximum DWI gradient std dev = 0.017264246 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.34042 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732173 0.710154 -0.184630 2 6 0 -0.732108 -0.710136 -0.184960 3 6 0 -1.935670 -1.409774 -0.154651 4 6 0 -3.143793 -0.697859 -0.115332 5 6 0 -3.143858 0.697621 -0.115009 6 6 0 -1.935801 1.409667 -0.153997 7 6 0 0.617976 1.343297 -0.177094 8 6 0 0.618100 -1.343158 -0.177718 9 1 0 -1.941469 -2.498137 -0.153745 10 1 0 -4.086733 -1.242504 -0.081765 11 1 0 -4.086848 1.242164 -0.081188 12 1 0 -1.941700 2.498028 -0.152586 13 1 0 0.838037 1.850099 -1.139149 14 1 0 0.838208 -1.849492 -1.140008 15 1 0 0.690121 2.152679 0.577615 16 1 0 0.690320 -2.152884 0.576615 17 16 0 1.738698 0.000044 0.155712 18 8 0 2.803512 0.000321 -0.823269 19 8 0 2.081081 -0.000266 1.560312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420290 0.000000 3 C 2.437909 1.392471 0.000000 4 C 2.793423 2.412722 1.402830 0.000000 5 C 2.412722 2.793423 2.429487 1.395480 0.000000 6 C 1.392471 2.437909 2.819441 2.429487 1.402830 7 C 1.491251 2.457514 3.755132 4.280309 3.817348 8 C 2.457514 1.491251 2.554744 3.817348 4.280309 9 H 3.428772 2.158814 1.088378 2.165193 3.414690 10 H 3.882850 3.398173 2.158788 1.089450 2.157361 11 H 3.398173 3.882850 3.415514 2.157361 1.089450 12 H 2.158814 3.428772 3.907808 3.414690 2.165193 13 H 2.162439 3.151291 4.391977 4.836865 4.269960 14 H 3.151291 2.162439 2.976354 4.269960 4.836865 15 H 2.164444 3.286330 4.485763 4.827488 4.158884 16 H 3.286330 2.164444 2.825383 4.158884 4.827489 17 S 2.593317 2.593317 3.947771 4.939560 4.939560 18 O 3.662348 3.662348 4.989516 6.029848 6.029848 19 O 3.385841 3.385841 4.589347 5.531160 5.531160 6 7 8 9 10 6 C 0.000000 7 C 2.554744 0.000000 8 C 3.755132 2.686455 0.000000 9 H 3.907808 4.616050 2.808193 0.000000 10 H 3.415514 5.369334 4.706888 2.486756 0.000000 11 H 2.158788 4.706888 5.369334 4.312513 2.484668 12 H 1.088378 2.808193 4.616050 4.996165 4.312513 13 H 2.976354 1.109425 3.342097 5.253935 5.910636 14 H 4.391977 3.342097 1.109425 3.019944 5.073792 15 H 2.825383 1.109004 3.577232 5.393537 5.897490 16 H 4.485763 3.577232 1.109004 2.752987 4.907392 17 S 3.947771 1.780760 1.780760 4.458733 5.961206 18 O 4.989516 2.645316 2.645316 5.404202 7.040591 19 O 4.589347 2.639019 2.639018 5.035698 6.502423 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 H 5.073792 3.019943 0.000000 14 H 5.910636 5.253934 3.699592 0.000000 15 H 4.907392 2.752988 1.749489 4.357699 0.000000 16 H 5.897490 5.393537 4.357699 1.749489 4.305563 17 S 5.961206 4.458733 2.431164 2.431164 2.431327 18 O 7.040591 5.404202 2.717453 2.717453 3.325890 19 O 6.502423 5.035699 3.500871 3.500871 2.745111 16 17 18 19 16 H 0.000000 17 S 2.431327 0.000000 18 O 3.325890 1.446455 0.000000 19 O 2.745111 1.445727 2.490656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204765 0.6821874 0.6061601 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3188582718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000165 0.000000 0.000399 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100547458829 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-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 -0.000058851 0.000008980 0.000284875 2 6 -0.000058850 -0.000009118 0.000284868 3 6 -0.000062255 0.000022302 -0.000072447 4 6 -0.000058815 -0.000009286 -0.000457570 5 6 -0.000058816 0.000009493 -0.000457567 6 6 -0.000062253 -0.000022274 -0.000072458 7 6 -0.000056048 0.000036569 0.000560835 8 6 -0.000056045 -0.000036835 0.000560820 9 1 -0.000004938 0.000001970 -0.000006450 10 1 0.000004792 0.000003424 -0.000064806 11 1 0.000004792 -0.000003393 -0.000064808 12 1 -0.000004937 -0.000001967 -0.000006452 13 1 -0.000010970 0.000024994 0.000085518 14 1 -0.000010968 -0.000025035 0.000085507 15 1 -0.000010849 -0.000041085 0.000059192 16 1 -0.000010853 0.000041057 0.000059211 17 16 0.000171328 -0.000000011 0.000082402 18 8 -0.000619001 0.000000113 -0.000606671 19 8 0.000963539 0.000000104 -0.000253999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963539 RMS 0.000232006 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 46 Maximum DWI gradient std dev = 0.018474929 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.58472 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733149 0.710097 -0.178446 2 6 0 -0.733083 -0.710082 -0.178776 3 6 0 -1.936917 -1.409698 -0.156237 4 6 0 -3.145282 -0.697872 -0.125258 5 6 0 -3.145347 0.697638 -0.124934 6 6 0 -1.937047 1.409591 -0.155583 7 6 0 0.616558 1.343920 -0.164888 8 6 0 0.616682 -1.343786 -0.165512 9 1 0 -1.942671 -2.498066 -0.155431 10 1 0 -4.088435 -1.242517 -0.098387 11 1 0 -4.088550 1.242184 -0.097811 12 1 0 -1.942902 2.497958 -0.154273 13 1 0 0.836245 1.859572 -1.122392 14 1 0 0.836417 -1.858973 -1.123255 15 1 0 0.687527 2.146733 0.597041 16 1 0 0.687726 -2.146947 0.596044 17 16 0 1.739722 0.000044 0.156290 18 8 0 2.794166 0.000323 -0.833908 19 8 0 2.096993 -0.000265 1.557224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420179 0.000000 3 C 2.437844 1.392546 0.000000 4 C 2.793491 2.412823 1.402784 0.000000 5 C 2.412823 2.793491 2.429434 1.395510 0.000000 6 C 1.392546 2.437844 2.819290 2.429434 1.402784 7 C 1.491182 2.457773 3.755359 4.280412 3.817225 8 C 2.457773 1.491182 2.554466 3.817225 4.280412 9 H 3.428671 2.158827 1.088383 2.165152 3.414657 10 H 3.882919 3.398284 2.158779 1.089449 2.157388 11 H 3.398284 3.882919 3.415468 2.157388 1.089449 12 H 2.158827 3.428671 3.907661 3.414657 2.165152 13 H 2.162249 3.155364 4.394543 4.836047 4.265921 14 H 3.155364 2.162249 2.971254 4.265921 4.836047 15 H 2.164169 3.283508 4.483675 4.827414 4.160775 16 H 3.283508 2.164169 2.828111 4.160775 4.827414 17 S 2.594478 2.594478 3.950028 4.942633 4.942633 18 O 3.657234 3.657234 4.983025 6.022184 6.022184 19 O 3.395125 3.395125 4.603790 5.549671 5.549672 6 7 8 9 10 6 C 0.000000 7 C 2.554466 0.000000 8 C 3.755359 2.687705 0.000000 9 H 3.907661 4.616340 2.807624 0.000000 10 H 3.415468 5.369454 4.706686 2.486757 0.000000 11 H 2.158779 4.706686 5.369454 4.312492 2.484701 12 H 1.088383 2.807624 4.616340 4.996024 4.312492 13 H 2.971254 1.109493 3.350422 5.257984 5.909654 14 H 4.394542 3.350422 1.109493 3.011387 5.067992 15 H 2.828111 1.109091 3.573546 5.390577 5.897496 16 H 4.483675 3.573546 1.109091 2.758077 4.910392 17 S 3.950028 1.780633 1.780633 4.460689 5.964582 18 O 4.983025 2.644772 2.644772 5.398139 7.032485 19 O 4.603790 2.638975 2.638975 5.048870 6.522558 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.067991 3.011386 0.000000 14 H 5.909654 5.257983 3.718545 0.000000 15 H 4.910392 2.758077 1.749579 4.362026 0.000000 16 H 5.897496 5.390577 4.362026 1.749579 4.293680 17 S 5.964582 4.460689 2.430873 2.430873 2.430977 18 O 7.032485 5.398138 2.715416 2.715416 3.330558 19 O 6.522558 5.048870 3.496973 3.496973 2.741924 16 17 18 19 16 H 0.000000 17 S 2.430977 0.000000 18 O 3.330558 1.446493 0.000000 19 O 2.741924 1.445773 2.490696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212354 0.6815226 0.6055151 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2804520833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000159 0.000000 0.000404 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100665015261 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.56D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.92D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-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 -0.000055059 0.000009300 0.000266888 2 6 -0.000055058 -0.000009429 0.000266884 3 6 -0.000055386 0.000021881 -0.000068538 4 6 -0.000048646 -0.000009202 -0.000429453 5 6 -0.000048647 0.000009396 -0.000429443 6 6 -0.000055383 -0.000021854 -0.000068543 7 6 -0.000051674 0.000033651 0.000529065 8 6 -0.000051671 -0.000033901 0.000529052 9 1 -0.000004382 0.000001936 -0.000006092 10 1 0.000005812 0.000003403 -0.000060730 11 1 0.000005813 -0.000003374 -0.000060730 12 1 -0.000004381 -0.000001934 -0.000006090 13 1 -0.000010482 0.000022355 0.000082424 14 1 -0.000010479 -0.000022396 0.000082414 15 1 -0.000010226 -0.000040376 0.000054403 16 1 -0.000010230 0.000040350 0.000054423 17 16 0.000156868 -0.000000011 0.000077512 18 8 -0.000595911 0.000000099 -0.000560617 19 8 0.000899122 0.000000105 -0.000252828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899122 RMS 0.000218066 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 = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.019801296 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.82903 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734105 0.710043 -0.172281 2 6 0 -0.734039 -0.710031 -0.172611 3 6 0 -1.938088 -1.409626 -0.157833 4 6 0 -3.146638 -0.697884 -0.135169 5 6 0 -3.146702 0.697655 -0.134845 6 6 0 -1.938219 1.409520 -0.157179 7 6 0 0.615150 1.344514 -0.152640 8 6 0 0.615275 -1.344386 -0.153264 9 1 0 -1.943799 -2.497999 -0.157126 10 1 0 -4.089956 -1.242529 -0.114973 11 1 0 -4.090071 1.242204 -0.114397 12 1 0 -1.944030 2.497891 -0.155967 13 1 0 0.834485 1.869021 -1.105477 14 1 0 0.834658 -1.868431 -1.106345 15 1 0 0.684938 2.140646 0.616495 16 1 0 0.685136 -2.140869 0.615501 17 16 0 1.740688 0.000044 0.156864 18 8 0 2.784630 0.000325 -0.844448 19 8 0 2.112820 -0.000263 1.553974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420074 0.000000 3 C 2.437782 1.392618 0.000000 4 C 2.793555 2.412920 1.402741 0.000000 5 C 2.412920 2.793555 2.429385 1.395539 0.000000 6 C 1.392618 2.437782 2.819145 2.429385 1.402741 7 C 1.491116 2.458020 3.755574 4.280507 3.817103 8 C 2.458020 1.491116 2.554200 3.817103 4.280507 9 H 3.428574 2.158839 1.088388 2.165114 3.414627 10 H 3.882984 3.398390 2.158771 1.089448 2.157414 11 H 3.398390 3.882984 3.415423 2.157414 1.089448 12 H 2.158839 3.428574 3.907522 3.414627 2.165114 13 H 2.162073 3.159433 4.397126 4.835270 4.261933 14 H 3.159433 2.162073 2.966192 4.261933 4.835270 15 H 2.163903 3.280632 4.481549 4.827341 4.162716 16 H 3.280632 2.163903 2.830913 4.162716 4.827341 17 S 2.595580 2.595580 3.952164 4.945537 4.945537 18 O 3.651986 3.651986 4.976291 6.014192 6.014192 19 O 3.404331 3.404331 4.618056 5.567923 5.567923 6 7 8 9 10 6 C 0.000000 7 C 2.554200 0.000000 8 C 3.755574 2.688899 0.000000 9 H 3.907522 4.616616 2.807080 0.000000 10 H 3.415423 5.369566 4.706489 2.486759 0.000000 11 H 2.158771 4.706489 5.369566 4.312473 2.484733 12 H 1.088388 2.807080 4.616616 4.995890 4.312473 13 H 2.966192 1.109556 3.358682 5.262043 5.908719 14 H 4.397126 3.358682 1.109556 3.002864 5.062252 15 H 2.830913 1.109174 3.569710 5.387557 5.897502 16 H 4.481549 3.569710 1.109174 2.763294 4.913463 17 S 3.952164 1.780513 1.780513 4.462539 5.967771 18 O 4.976291 2.644255 2.644255 5.391852 7.024013 19 O 4.618056 2.638933 2.638933 5.061887 6.542403 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.062251 3.002864 0.000000 14 H 5.908719 5.262043 3.737452 0.000000 15 H 4.913463 2.763294 1.749666 4.366153 0.000000 16 H 5.897503 5.387557 4.366153 1.749666 4.281515 17 S 5.967771 4.462539 2.430594 2.430594 2.430647 18 O 7.024013 5.391852 2.713527 2.713527 3.335271 19 O 6.542403 5.061887 3.492999 3.492999 2.738833 16 17 18 19 16 H 0.000000 17 S 2.430647 0.000000 18 O 3.335271 1.446527 0.000000 19 O 2.738833 1.445821 2.490734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219448 0.6808947 0.6049059 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2441555788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000153 0.000000 0.000408 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100775371937 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-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 -0.000051416 0.000009618 0.000249357 2 6 -0.000051415 -0.000009740 0.000249346 3 6 -0.000048951 0.000021478 -0.000064610 4 6 -0.000039288 -0.000009103 -0.000401881 5 6 -0.000039289 0.000009285 -0.000401887 6 6 -0.000048949 -0.000021452 -0.000064625 7 6 -0.000047412 0.000030867 0.000497580 8 6 -0.000047409 -0.000031103 0.000497565 9 1 -0.000003862 0.000001904 -0.000005731 10 1 0.000006744 0.000003383 -0.000056740 11 1 0.000006743 -0.000003356 -0.000056745 12 1 -0.000003862 -0.000001902 -0.000005736 13 1 -0.000010017 0.000019752 0.000079301 14 1 -0.000010016 -0.000019786 0.000079290 15 1 -0.000009608 -0.000039609 0.000049665 16 1 -0.000009611 0.000039584 0.000049680 17 16 0.000143371 -0.000000010 0.000072695 18 8 -0.000571941 0.000000096 -0.000515866 19 8 0.000836188 0.000000093 -0.000250658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836188 RMS 0.000204396 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 = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.021273813 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.07333 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735040 0.709992 -0.166134 2 6 0 -0.734974 -0.709982 -0.166463 3 6 0 -1.939185 -1.409557 -0.159437 4 6 0 -3.147860 -0.697895 -0.145066 5 6 0 -3.147925 0.697671 -0.144742 6 6 0 -1.939315 1.409452 -0.158783 7 6 0 0.613752 1.345078 -0.140354 8 6 0 0.613877 -1.344956 -0.140978 9 1 0 -1.944853 -2.497935 -0.158826 10 1 0 -4.091297 -1.242540 -0.131524 11 1 0 -4.091412 1.242222 -0.130948 12 1 0 -1.945085 2.497828 -0.157668 13 1 0 0.832756 1.878442 -1.088408 14 1 0 0.832930 -1.877859 -1.089280 15 1 0 0.682354 2.134418 0.635970 16 1 0 0.682552 -2.134650 0.634979 17 16 0 1.741594 0.000044 0.157436 18 8 0 2.774906 0.000327 -0.854885 19 8 0 2.128557 -0.000262 1.550560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419974 0.000000 3 C 2.437724 1.392687 0.000000 4 C 2.793616 2.413011 1.402700 0.000000 5 C 2.413011 2.793616 2.429337 1.395566 0.000000 6 C 1.392687 2.437724 2.819009 2.429337 1.402700 7 C 1.491054 2.458256 3.755778 4.280595 3.816985 8 C 2.458256 1.491054 2.553946 3.816985 4.280595 9 H 3.428483 2.158851 1.088392 2.165077 3.414597 10 H 3.883045 3.398491 2.158764 1.089447 2.157439 11 H 3.398491 3.883045 3.415381 2.157439 1.089447 12 H 2.158851 3.428483 3.907390 3.414597 2.165077 13 H 2.161910 3.163496 4.399726 4.834534 4.257998 14 H 3.163495 2.161910 2.961172 4.257998 4.834534 15 H 2.163647 3.277703 4.479386 4.827272 4.164708 16 H 3.277703 2.163647 2.833789 4.164708 4.827273 17 S 2.596621 2.596621 3.954178 4.948272 4.948272 18 O 3.646604 3.646604 4.969313 6.005874 6.005874 19 O 3.413457 3.413456 4.632141 5.585913 5.585913 6 7 8 9 10 6 C 0.000000 7 C 2.553946 0.000000 8 C 3.755778 2.690035 0.000000 9 H 3.907390 4.616877 2.806560 0.000000 10 H 3.415381 5.369668 4.706298 2.486761 0.000000 11 H 2.158764 4.706298 5.369668 4.312455 2.484763 12 H 1.088392 2.806560 4.616877 4.995763 4.312455 13 H 2.961171 1.109616 3.366872 5.266110 5.907830 14 H 4.399725 3.366872 1.109616 2.994381 5.056574 15 H 2.833789 1.109253 3.565724 5.384479 5.897511 16 H 4.479386 3.565724 1.109253 2.768638 4.916606 17 S 3.954178 1.780400 1.780400 4.464282 5.970773 18 O 4.969313 2.643765 2.643765 5.385345 7.015177 19 O 4.632141 2.638894 2.638894 5.074746 6.561955 11 12 13 14 15 11 H 0.000000 12 H 2.486761 0.000000 13 H 5.056574 2.994381 0.000000 14 H 5.907830 5.266109 3.756302 0.000000 15 H 4.916606 2.768639 1.749750 4.370073 0.000000 16 H 5.897512 5.384479 4.370073 1.749750 4.269069 17 S 5.970773 4.464282 2.430328 2.430328 2.430337 18 O 7.015177 5.385344 2.711788 2.711788 3.340025 19 O 6.561955 5.074747 3.488951 3.488951 2.735843 16 17 18 19 16 H 0.000000 17 S 2.430337 0.000000 18 O 3.340025 1.446557 0.000000 19 O 2.735843 1.445868 2.490769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226059 0.6803037 0.6043324 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2099675525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000146 0.000000 0.000413 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100878653744 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-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 -0.000047926 0.000009940 0.000232235 2 6 -0.000047924 -0.000010050 0.000232238 3 6 -0.000042939 0.000021100 -0.000060677 4 6 -0.000030717 -0.000008995 -0.000374874 5 6 -0.000030718 0.000009165 -0.000374848 6 6 -0.000042936 -0.000021076 -0.000060676 7 6 -0.000043259 0.000028216 0.000466365 8 6 -0.000043255 -0.000028435 0.000466354 9 1 -0.000003379 0.000001874 -0.000005380 10 1 0.000007589 0.000003363 -0.000052842 11 1 0.000007590 -0.000003338 -0.000052837 12 1 -0.000003379 -0.000001872 -0.000005372 13 1 -0.000009576 0.000017174 0.000076146 14 1 -0.000009571 -0.000017218 0.000076140 15 1 -0.000008996 -0.000038779 0.000044969 16 1 -0.000009002 0.000038761 0.000044994 17 16 0.000130820 -0.000000011 0.000067957 18 8 -0.000547124 0.000000079 -0.000472392 19 8 0.000774700 0.000000102 -0.000247500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774700 RMS 0.000190984 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 = 0.000000021 at pt 47 Maximum DWI gradient std dev = 0.022919490 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.31763 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735955 0.709943 -0.160002 2 6 0 -0.735889 -0.709937 -0.160332 3 6 0 -1.940206 -1.409493 -0.161049 4 6 0 -3.148950 -0.697906 -0.154948 5 6 0 -3.149015 0.697686 -0.154624 6 6 0 -1.940337 1.409387 -0.160394 7 6 0 0.612365 1.345613 -0.128031 8 6 0 0.612490 -1.345497 -0.128655 9 1 0 -1.945834 -2.497874 -0.160533 10 1 0 -4.092458 -1.242550 -0.148041 11 1 0 -4.092573 1.242240 -0.147464 12 1 0 -1.946065 2.497768 -0.159373 13 1 0 0.831059 1.887829 -1.071188 14 1 0 0.831234 -1.887255 -1.072064 15 1 0 0.679777 2.128051 0.655460 16 1 0 0.679974 -2.128292 0.654472 17 16 0 1.742442 0.000044 0.158005 18 8 0 2.764995 0.000329 -0.865218 19 8 0 2.144204 -0.000260 1.546983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419880 0.000000 3 C 2.437669 1.392752 0.000000 4 C 2.793674 2.413097 1.402660 0.000000 5 C 2.413097 2.793674 2.429293 1.395593 0.000000 6 C 1.392752 2.437669 2.818880 2.429293 1.402660 7 C 1.490995 2.458478 3.755971 4.280676 3.816870 8 C 2.458478 1.490995 2.553703 3.816870 4.280676 9 H 3.428396 2.158862 1.088397 2.165042 3.414570 10 H 3.883103 3.398586 2.158756 1.089446 2.157463 11 H 3.398586 3.883103 3.415341 2.157463 1.089446 12 H 2.158862 3.428396 3.907266 3.414570 2.165042 13 H 2.161760 3.167550 4.402339 4.833838 4.254117 14 H 3.167550 2.161760 2.956194 4.254117 4.833839 15 H 2.163401 3.274721 4.477188 4.827209 4.166752 16 H 3.274721 2.163401 2.836739 4.166752 4.827209 17 S 2.597602 2.597602 3.956070 4.950838 4.950838 18 O 3.641089 3.641089 4.962093 5.997230 5.997230 19 O 3.422499 3.422499 4.646043 5.603638 5.603638 6 7 8 9 10 6 C 0.000000 7 C 2.553703 0.000000 8 C 3.755971 2.691109 0.000000 9 H 3.907266 4.617124 2.806066 0.000000 10 H 3.415341 5.369763 4.706114 2.486763 0.000000 11 H 2.158756 4.706114 5.369763 4.312437 2.484790 12 H 1.088397 2.806066 4.617124 4.995643 4.312437 13 H 2.956194 1.109671 3.374987 5.270182 5.906987 14 H 4.402339 3.374987 1.109671 2.985941 5.050960 15 H 2.836739 1.109329 3.561586 5.381344 5.897524 16 H 4.477187 3.561586 1.109329 2.774111 4.919824 17 S 3.956070 1.780294 1.780294 4.465920 5.973589 18 O 4.962093 2.643303 2.643303 5.378616 7.005980 19 O 4.646043 2.638858 2.638858 5.087445 6.581211 11 12 13 14 15 11 H 0.000000 12 H 2.486763 0.000000 13 H 5.050960 2.985942 0.000000 14 H 5.906987 5.270182 3.775084 0.000000 15 H 4.919824 2.774111 1.749830 4.373781 0.000000 16 H 5.897524 5.381343 4.373780 1.749830 4.256342 17 S 5.973589 4.465920 2.430076 2.430076 2.430048 18 O 7.005980 5.378616 2.710201 2.710201 3.344816 19 O 6.581211 5.087445 3.484831 3.484831 2.732959 16 17 18 19 16 H 0.000000 17 S 2.430048 0.000000 18 O 3.344816 1.446582 0.000000 19 O 2.732959 1.445915 2.490802 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232202 0.6797495 0.6037946 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1778878023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000140 0.000000 0.000417 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100974979399 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 30 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-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 -0.000044541 0.000010178 0.000215534 2 6 -0.000044540 -0.000010286 0.000215518 3 6 -0.000037434 0.000020747 -0.000056732 4 6 -0.000022860 -0.000008957 -0.000348336 5 6 -0.000022860 0.000009117 -0.000348354 6 6 -0.000037435 -0.000020725 -0.000056743 7 6 -0.000039216 0.000025716 0.000435416 8 6 -0.000039215 -0.000025925 0.000435406 9 1 -0.000002932 0.000001846 -0.000005015 10 1 0.000008354 0.000003346 -0.000049012 11 1 0.000008352 -0.000003321 -0.000049021 12 1 -0.000002932 -0.000001844 -0.000005024 13 1 -0.000009149 0.000014646 0.000072962 14 1 -0.000009151 -0.000014671 0.000072955 15 1 -0.000008392 -0.000037896 0.000040338 16 1 -0.000008394 0.000037874 0.000040347 17 16 0.000119144 -0.000000006 0.000063334 18 8 -0.000521428 0.000000077 -0.000430204 19 8 0.000714629 0.000000084 -0.000243367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714629 RMS 0.000177818 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 13 Maximum DWI gradient std dev = 0.024768970 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.56193 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736848 0.709897 -0.153887 2 6 0 -0.736783 -0.709894 -0.154217 3 6 0 -1.941152 -1.409432 -0.162666 4 6 0 -3.149908 -0.697916 -0.164816 5 6 0 -3.149972 0.697701 -0.164492 6 6 0 -1.941282 1.409327 -0.162013 7 6 0 0.610989 1.346116 -0.115673 8 6 0 0.611113 -1.346006 -0.116298 9 1 0 -1.946740 -2.497818 -0.162244 10 1 0 -4.093440 -1.242560 -0.164524 11 1 0 -4.093555 1.242257 -0.163948 12 1 0 -1.946971 2.497713 -0.161085 13 1 0 0.829391 1.897177 -1.053819 14 1 0 0.829567 -1.896611 -1.054700 15 1 0 0.677208 2.121544 0.674959 16 1 0 0.677405 -2.121794 0.673973 17 16 0 1.743231 0.000044 0.158571 18 8 0 2.754899 0.000331 -0.875446 19 8 0 2.159756 -0.000258 1.543243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419791 0.000000 3 C 2.437617 1.392814 0.000000 4 C 2.793728 2.413178 1.402623 0.000000 5 C 2.413178 2.793728 2.429251 1.395618 0.000000 6 C 1.392814 2.437617 2.818759 2.429251 1.402623 7 C 1.490939 2.458689 3.756151 4.280751 3.816760 8 C 2.458688 1.490939 2.553474 3.816760 4.280751 9 H 3.428315 2.158873 1.088400 2.165009 3.414545 10 H 3.883157 3.398675 2.158749 1.089445 2.157485 11 H 3.398675 3.883157 3.415303 2.157485 1.089445 12 H 2.158873 3.428315 3.907149 3.414545 2.165009 13 H 2.161624 3.171593 4.404966 4.833183 4.250292 14 H 3.171593 2.161624 2.951262 4.250292 4.833183 15 H 2.163166 3.271687 4.474954 4.827152 4.168851 16 H 3.271688 2.163166 2.839765 4.168851 4.827152 17 S 2.598522 2.598522 3.957839 4.953235 4.953235 18 O 3.635441 3.635441 4.954632 5.988262 5.988262 19 O 3.431455 3.431455 4.659757 5.621096 5.621096 6 7 8 9 10 6 C 0.000000 7 C 2.553474 0.000000 8 C 3.756151 2.692122 0.000000 9 H 3.907149 4.617355 2.805600 0.000000 10 H 3.415303 5.369849 4.705938 2.486765 0.000000 11 H 2.158749 4.705938 5.369849 4.312421 2.484816 12 H 1.088400 2.805600 4.617355 4.995530 4.312421 13 H 2.951262 1.109723 3.383020 5.274257 5.906188 14 H 4.404965 3.383020 1.109723 2.977550 5.045413 15 H 2.839765 1.109402 3.557296 5.378151 5.897542 16 H 4.474954 3.557296 1.109402 2.779710 4.923118 17 S 3.957839 1.780195 1.780195 4.467451 5.976218 18 O 4.954631 2.642867 2.642867 5.371667 6.996423 19 O 4.659758 2.638827 2.638827 5.099980 6.600170 11 12 13 14 15 11 H 0.000000 12 H 2.486765 0.000000 13 H 5.045413 2.977550 0.000000 14 H 5.906188 5.274257 3.793788 0.000000 15 H 4.923118 2.779710 1.749906 4.377270 0.000000 16 H 5.897543 5.378152 4.377271 1.749906 4.243338 17 S 5.976218 4.467451 2.429837 2.429837 2.429778 18 O 6.996423 5.371667 2.708768 2.708768 3.349641 19 O 6.600170 5.099980 3.480641 3.480641 2.730185 16 17 18 19 16 H 0.000000 17 S 2.429778 0.000000 18 O 3.349641 1.446603 0.000000 19 O 2.730185 1.445963 2.490833 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237885 0.6792321 0.6032923 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1479127072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000134 0.000000 0.000421 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101064461196 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-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 -0.000041319 0.000010435 0.000199180 2 6 -0.000041316 -0.000010527 0.000199200 3 6 -0.000032324 0.000020416 -0.000052791 4 6 -0.000015753 -0.000008896 -0.000322327 5 6 -0.000015753 0.000009044 -0.000322300 6 6 -0.000032319 -0.000020394 -0.000052798 7 6 -0.000035266 0.000023353 0.000404725 8 6 -0.000035262 -0.000023542 0.000404711 9 1 -0.000002520 0.000001819 -0.000004671 10 1 0.000009037 0.000003327 -0.000045275 11 1 0.000009039 -0.000003307 -0.000045268 12 1 -0.000002519 -0.000001818 -0.000004662 13 1 -0.000008749 0.000012138 0.000069745 14 1 -0.000008746 -0.000012181 0.000069741 15 1 -0.000007792 -0.000036949 0.000035741 16 1 -0.000007798 0.000036934 0.000035768 17 16 0.000108396 -0.000000014 0.000058809 18 8 -0.000494952 0.000000067 -0.000389193 19 8 0.000655917 0.000000093 -0.000238336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655917 RMS 0.000164888 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 = 0.000000023 at pt 15 Maximum DWI gradient std dev = 0.026875979 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.80624 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737720 0.709854 -0.147786 2 6 0 -0.737655 -0.709853 -0.148116 3 6 0 -1.942021 -1.409375 -0.164290 4 6 0 -3.150733 -0.697926 -0.174670 5 6 0 -3.150798 0.697715 -0.174346 6 6 0 -1.942152 1.409271 -0.163636 7 6 0 0.609623 1.346588 -0.103284 8 6 0 0.609748 -1.346483 -0.103908 9 1 0 -1.947571 -2.497765 -0.163960 10 1 0 -4.094244 -1.242568 -0.180975 11 1 0 -4.094359 1.242273 -0.180398 12 1 0 -1.947803 2.497660 -0.162800 13 1 0 0.827752 1.906481 -1.036305 14 1 0 0.827929 -1.905923 -1.037190 15 1 0 0.674650 2.114899 0.694459 16 1 0 0.674846 -2.115158 0.693478 17 16 0 1.743961 0.000044 0.159133 18 8 0 2.744619 0.000333 -0.885566 19 8 0 2.175211 -0.000256 1.539340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419707 0.000000 3 C 2.437569 1.392871 0.000000 4 C 2.793778 2.413254 1.402587 0.000000 5 C 2.413254 2.793778 2.429212 1.395641 0.000000 6 C 1.392871 2.437569 2.818646 2.429212 1.402587 7 C 1.490887 2.458885 3.756320 4.280819 3.816654 8 C 2.458885 1.490887 2.553258 3.816654 4.280819 9 H 3.428238 2.158883 1.088404 2.164979 3.414521 10 H 3.883208 3.398758 2.158742 1.089444 2.157506 11 H 3.398758 3.883208 3.415267 2.157506 1.089444 12 H 2.158883 3.428238 3.907040 3.414521 2.164979 13 H 2.161501 3.175623 4.407602 4.832566 4.246522 14 H 3.175624 2.161501 2.946377 4.246522 4.832566 15 H 2.162942 3.268603 4.472686 4.827103 4.171005 16 H 3.268602 2.162942 2.842866 4.171005 4.827103 17 S 2.599380 2.599380 3.959486 4.955464 4.955464 18 O 3.629659 3.629659 4.946930 5.978973 5.978973 19 O 3.440323 3.440323 4.673283 5.638285 5.638285 6 7 8 9 10 6 C 0.000000 7 C 2.553258 0.000000 8 C 3.756320 2.693071 0.000000 9 H 3.907040 4.617572 2.805162 0.000000 10 H 3.415267 5.369928 4.705770 2.486767 0.000000 11 H 2.158742 4.705770 5.369928 4.312406 2.484841 12 H 1.088404 2.805162 4.617572 4.995425 4.312406 13 H 2.946377 1.109770 3.390968 5.278332 5.905433 14 H 4.407602 3.390968 1.109770 2.969210 5.039934 15 H 2.842866 1.109470 3.552854 5.374904 5.897569 16 H 4.472686 3.552854 1.109470 2.785437 4.926489 17 S 3.959486 1.780103 1.780103 4.468876 5.978662 18 O 4.946930 2.642457 2.642457 5.364500 6.986508 19 O 4.673283 2.638800 2.638800 5.112349 6.618829 11 12 13 14 15 11 H 0.000000 12 H 2.486767 0.000000 13 H 5.039934 2.969210 0.000000 14 H 5.905434 5.278332 3.812404 0.000000 15 H 4.926489 2.785437 1.749978 4.380538 0.000000 16 H 5.897568 5.374904 4.380538 1.749978 4.230057 17 S 5.978662 4.468876 2.429612 2.429612 2.429530 18 O 6.986508 5.364500 2.707490 2.707490 3.354496 19 O 6.618828 5.112349 3.476383 3.476383 2.727525 16 17 18 19 16 H 0.000000 17 S 2.429529 0.000000 18 O 3.354496 1.446621 0.000000 19 O 2.727525 1.446011 2.490862 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243122 0.6787512 0.6028255 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1200421781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000127 0.000000 0.000425 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101147204900 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-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 -0.000038232 0.000010659 0.000183212 2 6 -0.000038233 -0.000010751 0.000183196 3 6 -0.000027624 0.000020106 -0.000048861 4 6 -0.000009356 -0.000008843 -0.000296730 5 6 -0.000009356 0.000008980 -0.000296745 6 6 -0.000027626 -0.000020087 -0.000048868 7 6 -0.000031430 0.000021145 0.000374282 8 6 -0.000031429 -0.000021325 0.000374273 9 1 -0.000002140 0.000001795 -0.000004307 10 1 0.000009644 0.000003313 -0.000041593 11 1 0.000009643 -0.000003291 -0.000041601 12 1 -0.000002141 -0.000001793 -0.000004314 13 1 -0.000008363 0.000009684 0.000066493 14 1 -0.000008364 -0.000009707 0.000066490 15 1 -0.000007197 -0.000035946 0.000031216 16 1 -0.000007200 0.000035930 0.000031225 17 16 0.000098541 0.000000000 0.000054329 18 8 -0.000467679 0.000000057 -0.000349359 19 8 0.000598543 0.000000075 -0.000232339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598543 RMS 0.000152181 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 = 0.000000013 at pt 64 Maximum DWI gradient std dev = 0.029287316 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.05054 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738571 0.709814 -0.141698 2 6 0 -0.738505 -0.709816 -0.142028 3 6 0 -1.942815 -1.409322 -0.165918 4 6 0 -3.151426 -0.697935 -0.184509 5 6 0 -3.151491 0.697729 -0.184185 6 6 0 -1.942945 1.409219 -0.165265 7 6 0 0.608269 1.347027 -0.090863 8 6 0 0.608393 -1.346928 -0.091489 9 1 0 -1.948328 -2.497716 -0.165678 10 1 0 -4.094870 -1.242575 -0.197394 11 1 0 -4.094985 1.242288 -0.196817 12 1 0 -1.948560 2.497612 -0.164520 13 1 0 0.826142 1.915736 -1.018650 14 1 0 0.826319 -1.915186 -1.019539 15 1 0 0.672103 2.108117 0.713956 16 1 0 0.672298 -2.108386 0.712977 17 16 0 1.744633 0.000044 0.159692 18 8 0 2.734158 0.000334 -0.895576 19 8 0 2.190568 -0.000255 1.535274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419630 0.000000 3 C 2.437525 1.392925 0.000000 4 C 2.793825 2.413324 1.402554 0.000000 5 C 2.413324 2.793825 2.429175 1.395663 0.000000 6 C 1.392925 2.437525 2.818541 2.429175 1.402554 7 C 1.490839 2.459069 3.756477 4.280881 3.816554 8 C 2.459069 1.490839 2.553056 3.816554 4.280881 9 H 3.428167 2.158893 1.088408 2.164950 3.414499 10 H 3.883255 3.398836 2.158735 1.089443 2.157526 11 H 3.398836 3.883255 3.415234 2.157526 1.089443 12 H 2.158893 3.428167 3.906938 3.414499 2.164950 13 H 2.161392 3.179639 4.410247 4.831988 4.242809 14 H 3.179639 2.161392 2.941542 4.242809 4.831988 15 H 2.162729 3.265466 4.470386 4.827063 4.173214 16 H 3.265467 2.162729 2.846043 4.173215 4.827063 17 S 2.600175 2.600175 3.961011 4.957524 4.957524 18 O 3.623746 3.623746 4.938988 5.969363 5.969363 19 O 3.449099 3.449099 4.686616 5.655201 5.655201 6 7 8 9 10 6 C 0.000000 7 C 2.553056 0.000000 8 C 3.756477 2.693954 0.000000 9 H 3.906938 4.617773 2.804754 0.000000 10 H 3.415234 5.370000 4.705613 2.486770 0.000000 11 H 2.158735 4.705613 5.370000 4.312392 2.484863 12 H 1.088408 2.804754 4.617773 4.995328 4.312392 13 H 2.941542 1.109813 3.398825 5.282404 5.904722 14 H 4.410247 3.398825 1.109813 2.960927 5.034524 15 H 2.846043 1.109535 3.548258 5.371602 5.897603 16 H 4.470386 3.548258 1.109535 2.791289 4.929939 17 S 3.961011 1.780018 1.780018 4.470194 5.980920 18 O 4.938988 2.642072 2.642072 5.357115 6.976238 19 O 4.686617 2.638780 2.638780 5.124550 6.637185 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.034524 2.960927 0.000000 14 H 5.904722 5.282404 3.830921 0.000000 15 H 4.929939 2.791290 1.750046 4.383578 0.000000 16 H 5.897604 5.371603 4.383578 1.750046 4.216504 17 S 5.980920 4.470194 2.429401 2.429401 2.429301 18 O 6.976238 5.357115 2.706369 2.706369 3.359377 19 O 6.637185 5.124550 3.472060 3.472060 2.724983 16 17 18 19 16 H 0.000000 17 S 2.429301 0.000000 18 O 3.359377 1.446634 0.000000 19 O 2.724983 1.446058 2.490888 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247922 0.6783069 0.6023942 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0942743497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000121 0.000000 0.000428 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101223309539 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-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 -0.000035321 0.000010929 0.000167532 2 6 -0.000035320 -0.000011008 0.000167539 3 6 -0.000023275 0.000019821 -0.000044926 4 6 -0.000003680 -0.000008740 -0.000271602 5 6 -0.000003682 0.000008867 -0.000271580 6 6 -0.000023272 -0.000019802 -0.000044933 7 6 -0.000027682 0.000019080 0.000344074 8 6 -0.000027680 -0.000019240 0.000344066 9 1 -0.000001797 0.000001772 -0.000003959 10 1 0.000010174 0.000003296 -0.000037996 11 1 0.000010176 -0.000003279 -0.000037990 12 1 -0.000001796 -0.000001771 -0.000003954 13 1 -0.000007997 0.000007256 0.000063209 14 1 -0.000007995 -0.000007295 0.000063206 15 1 -0.000006609 -0.000034881 0.000026728 16 1 -0.000006614 0.000034869 0.000026751 17 16 0.000089522 -0.000000017 0.000049921 18 8 -0.000439613 0.000000054 -0.000310666 19 8 0.000542461 0.000000087 -0.000225421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542461 RMS 0.000139687 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 = 0.000000024 at pt 15 Maximum DWI gradient std dev = 0.032080023 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.29484 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739399 0.709776 -0.135623 2 6 0 -0.739334 -0.709782 -0.135952 3 6 0 -1.943532 -1.409273 -0.167551 4 6 0 -3.151987 -0.697943 -0.194334 5 6 0 -3.152052 0.697741 -0.194010 6 6 0 -1.943662 1.409171 -0.166896 7 6 0 0.606926 1.347432 -0.078416 8 6 0 0.607051 -1.347339 -0.079041 9 1 0 -1.949011 -2.497670 -0.167400 10 1 0 -4.095319 -1.242582 -0.213783 11 1 0 -4.095434 1.242302 -0.213206 12 1 0 -1.949242 2.497567 -0.166240 13 1 0 0.824558 1.924936 -1.000857 14 1 0 0.824736 -1.924395 -1.001750 15 1 0 0.669569 2.101200 0.733442 16 1 0 0.669764 -2.101478 0.732467 17 16 0 1.745246 0.000044 0.160247 18 8 0 2.723516 0.000336 -0.905476 19 8 0 2.205822 -0.000253 1.531045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419558 0.000000 3 C 2.437483 1.392975 0.000000 4 C 2.793868 2.413389 1.402524 0.000000 5 C 2.413389 2.793868 2.429142 1.395684 0.000000 6 C 1.392975 2.437483 2.818444 2.429142 1.402524 7 C 1.490795 2.459238 3.756621 4.280937 3.816461 8 C 2.459238 1.490795 2.552869 3.816461 4.280937 9 H 3.428102 2.158901 1.088411 2.164924 3.414479 10 H 3.883298 3.398907 2.158729 1.089442 2.157544 11 H 3.398907 3.883298 3.415204 2.157544 1.089442 12 H 2.158901 3.428102 3.906845 3.414479 2.164924 13 H 2.161297 3.183638 4.412898 4.831447 4.239155 14 H 3.183638 2.161297 2.936758 4.239155 4.831447 15 H 2.162528 3.262280 4.468054 4.827034 4.175482 16 H 3.262280 2.162528 2.849297 4.175482 4.827034 17 S 2.600908 2.600908 3.962412 4.959415 4.959415 18 O 3.617701 3.617701 4.930808 5.959434 5.959434 19 O 3.457781 3.457781 4.699755 5.671844 5.671844 6 7 8 9 10 6 C 0.000000 7 C 2.552869 0.000000 8 C 3.756621 2.694771 0.000000 9 H 3.906845 4.617959 2.804375 0.000000 10 H 3.415204 5.370065 4.705466 2.486772 0.000000 11 H 2.158729 4.705466 5.370065 4.312380 2.484883 12 H 1.088411 2.804375 4.617959 4.995238 4.312380 13 H 2.936758 1.109852 3.406587 5.286471 5.904052 14 H 4.412898 3.406587 1.109852 2.952703 5.029185 15 H 2.849297 1.109596 3.543510 5.368248 5.897649 16 H 4.468054 3.543510 1.109596 2.797268 4.933467 17 S 3.962412 1.779940 1.779940 4.471405 5.982993 18 O 4.930808 2.641713 2.641713 5.349514 6.965615 19 O 4.699755 2.638766 2.638766 5.136579 6.655237 11 12 13 14 15 11 H 0.000000 12 H 2.486772 0.000000 13 H 5.029185 2.952704 0.000000 14 H 5.904053 5.286472 3.849331 0.000000 15 H 4.933467 2.797268 1.750109 4.386386 0.000000 16 H 5.897649 5.368248 4.386386 1.750109 4.202679 17 S 5.982993 4.471405 2.429205 2.429205 2.429093 18 O 6.965615 5.349514 2.705406 2.705406 3.364280 19 O 6.655236 5.136579 3.467675 3.467675 2.722563 16 17 18 19 16 H 0.000000 17 S 2.429093 0.000000 18 O 3.364280 1.446644 0.000000 19 O 2.722563 1.446104 2.490912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252294 0.6778990 0.6019982 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0706063443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000115 0.000000 0.000432 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101292867231 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-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 -0.000032537 0.000011154 0.000152187 2 6 -0.000032536 -0.000011230 0.000152169 3 6 -0.000019342 0.000019557 -0.000041015 4 6 0.000001330 -0.000008665 -0.000246843 5 6 0.000001329 0.000008779 -0.000246861 6 6 -0.000019343 -0.000019540 -0.000041024 7 6 -0.000024029 0.000017161 0.000314083 8 6 -0.000024028 -0.000017312 0.000314075 9 1 -0.000001482 0.000001752 -0.000003598 10 1 0.000010635 0.000003283 -0.000034440 11 1 0.000010634 -0.000003265 -0.000034449 12 1 -0.000001483 -0.000001750 -0.000003604 13 1 -0.000007644 0.000004885 0.000059889 14 1 -0.000007645 -0.000004905 0.000059886 15 1 -0.000006028 -0.000033760 0.000022309 16 1 -0.000006030 0.000033747 0.000022318 17 16 0.000081378 0.000000004 0.000045655 18 8 -0.000410780 0.000000041 -0.000273070 19 8 0.000487602 0.000000064 -0.000217666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487602 RMS 0.000127398 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 = 0.000000025 at pt 15 Maximum DWI gradient std dev = 0.035358538 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.53915 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740206 0.709742 -0.129558 2 6 0 -0.740140 -0.709750 -0.129888 3 6 0 -1.944172 -1.409229 -0.169185 4 6 0 -3.152416 -0.697950 -0.204145 5 6 0 -3.152481 0.697753 -0.203821 6 6 0 -1.944303 1.409127 -0.168531 7 6 0 0.605595 1.347803 -0.065942 8 6 0 0.605720 -1.347716 -0.066568 9 1 0 -1.949619 -2.497629 -0.169122 10 1 0 -4.095590 -1.242587 -0.230142 11 1 0 -4.095705 1.242315 -0.229566 12 1 0 -1.949850 2.497526 -0.167964 13 1 0 0.823001 1.934077 -0.982929 14 1 0 0.823180 -1.933544 -0.983827 15 1 0 0.667050 2.094150 0.752911 16 1 0 0.667244 -2.094437 0.751939 17 16 0 1.745800 0.000044 0.160798 18 8 0 2.712696 0.000338 -0.915262 19 8 0 2.220971 -0.000252 1.526654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419492 0.000000 3 C 2.437446 1.393021 0.000000 4 C 2.793908 2.413448 1.402495 0.000000 5 C 2.413448 2.793908 2.429111 1.395703 0.000000 6 C 1.393021 2.437446 2.818356 2.429111 1.402495 7 C 1.490754 2.459394 3.756754 4.280988 3.816374 8 C 2.459394 1.490754 2.552697 3.816374 4.280988 9 H 3.428042 2.158909 1.088414 2.164900 3.414461 10 H 3.883338 3.398973 2.158723 1.089441 2.157561 11 H 3.398973 3.883338 3.415175 2.157561 1.089441 12 H 2.158909 3.428042 3.906759 3.414461 2.164900 13 H 2.161215 3.187618 4.415554 4.830943 4.235559 14 H 3.187618 2.161215 2.932027 4.235559 4.830943 15 H 2.162338 3.259045 4.465692 4.827018 4.177808 16 H 3.259045 2.162338 2.852626 4.177808 4.827018 17 S 2.601577 2.601577 3.963689 4.961139 4.961139 18 O 3.611525 3.611525 4.922390 5.949187 5.949187 19 O 3.466366 3.466366 4.712696 5.688210 5.688211 6 7 8 9 10 6 C 0.000000 7 C 2.552697 0.000000 8 C 3.756754 2.695520 0.000000 9 H 3.906759 4.618128 2.804028 0.000000 10 H 3.415175 5.370123 4.705329 2.486774 0.000000 11 H 2.158723 4.705329 5.370123 4.312368 2.484902 12 H 1.088414 2.804028 4.618128 4.995155 4.312368 13 H 2.932027 1.109887 3.414249 5.290531 5.903425 14 H 4.415554 3.414249 1.109887 2.944545 5.023919 15 H 2.852626 1.109653 3.538608 5.364842 5.897707 16 H 4.465692 3.538608 1.109653 2.803371 4.937076 17 S 3.963689 1.779869 1.779869 4.472509 5.984881 18 O 4.922390 2.641379 2.641379 5.341698 6.954639 19 O 4.712696 2.638760 2.638760 5.148434 6.672981 11 12 13 14 15 11 H 0.000000 12 H 2.486774 0.000000 13 H 5.023919 2.944545 0.000000 14 H 5.903424 5.290531 3.867622 0.000000 15 H 4.937076 2.803371 1.750167 4.388958 0.000000 16 H 5.897707 5.364842 4.388958 1.750167 4.188587 17 S 5.984881 4.472509 2.429024 2.429024 2.428905 18 O 6.954639 5.341698 2.704602 2.704602 3.369201 19 O 6.672981 5.148434 3.463229 3.463229 2.720269 16 17 18 19 16 H 0.000000 17 S 2.428905 0.000000 18 O 3.369201 1.446649 0.000000 19 O 2.720269 1.446150 2.490934 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256249 0.6775275 0.6016375 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0490404046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000109 0.000000 0.000435 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101355963125 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-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 -0.000029895 0.000011372 0.000137089 2 6 -0.000029894 -0.000011437 0.000137089 3 6 -0.000015795 0.000019316 -0.000037104 4 6 0.000005680 -0.000008586 -0.000222493 5 6 0.000005679 0.000008691 -0.000222470 6 6 -0.000015791 -0.000019300 -0.000037113 7 6 -0.000020473 0.000015411 0.000284292 8 6 -0.000020471 -0.000015542 0.000284284 9 1 -0.000001204 0.000001732 -0.000003259 10 1 0.000011022 0.000003268 -0.000030961 11 1 0.000011025 -0.000003254 -0.000030957 12 1 -0.000001202 -0.000001731 -0.000003255 13 1 -0.000007306 0.000002543 0.000056531 14 1 -0.000007305 -0.000002579 0.000056530 15 1 -0.000005455 -0.000032576 0.000017931 16 1 -0.000005459 0.000032569 0.000017954 17 16 0.000073967 -0.000000016 0.000041468 18 8 -0.000381098 0.000000040 -0.000236624 19 8 0.000433974 0.000000078 -0.000208932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433974 RMS 0.000115299 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 = 0.000000026 at pt 17 Maximum DWI gradient std dev = 0.039243764 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.78345 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740989 0.709711 -0.123503 2 6 0 -0.740924 -0.709722 -0.123833 3 6 0 -1.944736 -1.409188 -0.170822 4 6 0 -3.152714 -0.697957 -0.213942 5 6 0 -3.152778 0.697764 -0.213618 6 6 0 -1.944866 1.409087 -0.170168 7 6 0 0.604276 1.348140 -0.053445 8 6 0 0.604401 -1.348059 -0.054070 9 1 0 -1.950152 -2.497591 -0.170847 10 1 0 -4.095685 -1.242592 -0.246474 11 1 0 -4.095801 1.242327 -0.245897 12 1 0 -1.950383 2.497489 -0.169687 13 1 0 0.821468 1.943154 -0.964872 14 1 0 0.821648 -1.942630 -0.965773 15 1 0 0.664548 2.086967 0.772357 16 1 0 0.664741 -2.087264 0.771389 17 16 0 1.746295 0.000043 0.161345 18 8 0 2.701698 0.000340 -0.924934 19 8 0 2.236013 -0.000250 1.522101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419433 0.000000 3 C 2.437412 1.393063 0.000000 4 C 2.793944 2.413502 1.402470 0.000000 5 C 2.413502 2.793944 2.429083 1.395720 0.000000 6 C 1.393063 2.437412 2.818276 2.429083 1.402470 7 C 1.490717 2.459535 3.756873 4.281033 3.816294 8 C 2.459535 1.490717 2.552541 3.816294 4.281033 9 H 3.427988 2.158916 1.088416 2.164878 3.414445 10 H 3.883374 3.399032 2.158718 1.089441 2.157576 11 H 3.399032 3.883374 3.415150 2.157576 1.089441 12 H 2.158916 3.427988 3.906682 3.414445 2.164878 13 H 2.161147 3.191578 4.418212 4.830475 4.232023 14 H 3.191578 2.161148 2.927352 4.232023 4.830475 15 H 2.162160 3.255761 4.463301 4.827015 4.180193 16 H 3.255760 2.162160 2.856032 4.180193 4.827015 17 S 2.602182 2.602182 3.964843 4.962694 4.962694 18 O 3.605218 3.605218 4.913736 5.938625 5.938625 19 O 3.474853 3.474853 4.725437 5.704298 5.704298 6 7 8 9 10 6 C 0.000000 7 C 2.552541 0.000000 8 C 3.756873 2.696199 0.000000 9 H 3.906682 4.618282 2.803712 0.000000 10 H 3.415150 5.370176 4.705205 2.486776 0.000000 11 H 2.158718 4.705205 5.370176 4.312357 2.484919 12 H 1.088416 2.803712 4.618282 4.995081 4.312357 13 H 2.927352 1.109916 3.421807 5.294580 5.902836 14 H 4.418213 3.421807 1.109916 2.936455 5.018727 15 H 2.856032 1.109706 3.533554 5.361386 5.897779 16 H 4.463300 3.533554 1.109706 2.809598 4.940767 17 S 3.964843 1.779805 1.779805 4.473506 5.986585 18 O 4.913737 2.641068 2.641068 5.333668 6.943314 19 O 4.725437 2.638762 2.638762 5.160113 6.690417 11 12 13 14 15 11 H 0.000000 12 H 2.486776 0.000000 13 H 5.018727 2.936455 0.000000 14 H 5.902836 5.294580 3.885785 0.000000 15 H 4.940767 2.809598 1.750220 4.391291 0.000000 16 H 5.897779 5.361386 4.391291 1.750220 4.174231 17 S 5.986585 4.473506 2.428858 2.428858 2.428737 18 O 6.943314 5.333669 2.703958 2.703958 3.374136 19 O 6.690417 5.160112 3.458727 3.458727 2.718105 16 17 18 19 16 H 0.000000 17 S 2.428737 0.000000 18 O 3.374137 1.446651 0.000000 19 O 2.718105 1.446195 2.490953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259795 0.6771924 0.6013121 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0295734458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000102 0.000000 0.000438 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101412675156 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-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 -0.000027384 0.000011576 0.000122239 2 6 -0.000027385 -0.000011636 0.000122234 3 6 -0.000012624 0.000019100 -0.000033204 4 6 0.000009386 -0.000008519 -0.000198455 5 6 0.000009386 0.000008611 -0.000198467 6 6 -0.000012625 -0.000019086 -0.000033214 7 6 -0.000017009 0.000013810 0.000254687 8 6 -0.000017008 -0.000013933 0.000254684 9 1 -0.000000954 0.000001715 -0.000002903 10 1 0.000011343 0.000003258 -0.000027524 11 1 0.000011341 -0.000003244 -0.000027528 12 1 -0.000000955 -0.000001714 -0.000002908 13 1 -0.000006980 0.000000263 0.000053137 14 1 -0.000006982 -0.000000280 0.000053137 15 1 -0.000004890 -0.000031338 0.000013623 16 1 -0.000004891 0.000031330 0.000013630 17 16 0.000067328 0.000000003 0.000037350 18 8 -0.000350618 0.000000027 -0.000201238 19 8 0.000381517 0.000000055 -0.000199281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381517 RMS 0.000103387 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 21 Maximum DWI gradient std dev = 0.043950025 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 20.02776 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741751 0.709682 -0.117457 2 6 0 -0.741685 -0.709697 -0.117786 3 6 0 -1.945223 -1.409152 -0.172460 4 6 0 -3.152880 -0.697962 -0.223726 5 6 0 -3.152945 0.697774 -0.223402 6 6 0 -1.945353 1.409052 -0.171806 7 6 0 0.602969 1.348441 -0.040926 8 6 0 0.603094 -1.348366 -0.041552 9 1 0 -1.950610 -2.497557 -0.172570 10 1 0 -4.095604 -1.242596 -0.262779 11 1 0 -4.095720 1.242338 -0.262202 12 1 0 -1.950842 2.497456 -0.171411 13 1 0 0.819961 1.952163 -0.946688 14 1 0 0.820141 -1.951647 -0.947595 15 1 0 0.662063 2.079655 0.791775 16 1 0 0.662256 -2.079961 0.790809 17 16 0 1.746732 0.000043 0.161888 18 8 0 2.690526 0.000341 -0.934491 19 8 0 2.250945 -0.000248 1.517387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419379 0.000000 3 C 2.437382 1.393101 0.000000 4 C 2.793976 2.413550 1.402446 0.000000 5 C 2.413550 2.793976 2.429058 1.395736 0.000000 6 C 1.393101 2.437382 2.818204 2.429058 1.402446 7 C 1.490685 2.459661 3.756980 4.281073 3.816222 8 C 2.459661 1.490685 2.552400 3.816222 4.281073 9 H 3.427939 2.158923 1.088419 2.164858 3.414430 10 H 3.883406 3.399085 2.158713 1.089440 2.157589 11 H 3.399085 3.883406 3.415127 2.157589 1.089440 12 H 2.158923 3.427939 3.906613 3.414430 2.164858 13 H 2.161093 3.195514 4.420872 4.830042 4.228547 14 H 3.195514 2.161093 2.922734 4.228547 4.830041 15 H 2.161995 3.252429 4.460881 4.827027 4.182638 16 H 3.252429 2.161995 2.859513 4.182638 4.827027 17 S 2.602723 2.602723 3.965873 4.964082 4.964082 18 O 3.598782 3.598782 4.904848 5.927749 5.927749 19 O 3.483238 3.483238 4.737976 5.720105 5.720105 6 7 8 9 10 6 C 0.000000 7 C 2.552400 0.000000 8 C 3.756980 2.696808 0.000000 9 H 3.906613 4.618420 2.803428 0.000000 10 H 3.415127 5.370222 4.705092 2.486778 0.000000 11 H 2.158713 4.705092 5.370222 4.312348 2.484934 12 H 1.088419 2.803428 4.618420 4.995014 4.312348 13 H 2.922734 1.109942 3.429256 5.298616 5.902287 14 H 4.420872 3.429256 1.109942 2.928438 5.013610 15 H 2.859513 1.109755 3.528348 5.357881 5.897867 16 H 4.460881 3.528348 1.109755 2.815947 4.944539 17 S 3.965873 1.779749 1.779749 4.474395 5.988104 18 O 4.904848 2.640782 2.640782 5.325427 6.931642 19 O 4.737976 2.638774 2.638774 5.171612 6.707541 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 H 5.013610 2.928437 0.000000 14 H 5.902287 5.298616 3.903811 0.000000 15 H 4.944539 2.815947 1.750268 4.393380 0.000000 16 H 5.897867 5.357882 4.393380 1.750268 4.159616 17 S 5.988104 4.474395 2.428707 2.428707 2.428590 18 O 6.931642 5.325427 2.703474 2.703474 3.379082 19 O 6.707541 5.171613 3.454170 3.454170 2.716073 16 17 18 19 16 H 0.000000 17 S 2.428590 0.000000 18 O 3.379082 1.446649 0.000000 19 O 2.716073 1.446239 2.490971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262938 0.6768935 0.6010219 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0122038873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000096 0.000000 0.000440 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101463074004 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-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 -0.000025009 0.000011756 0.000107613 2 6 -0.000025006 -0.000011807 0.000107606 3 6 -0.000009839 0.000018903 -0.000029327 4 6 0.000012466 -0.000008451 -0.000174762 5 6 0.000012465 0.000008534 -0.000174745 6 6 -0.000009834 -0.000018891 -0.000029332 7 6 -0.000013630 0.000012369 0.000225255 8 6 -0.000013627 -0.000012473 0.000225246 9 1 -0.000000736 0.000001699 -0.000002561 10 1 0.000011594 0.000003247 -0.000024141 11 1 0.000011596 -0.000003235 -0.000024140 12 1 -0.000000735 -0.000001698 -0.000002559 13 1 -0.000006668 -0.000001987 0.000049705 14 1 -0.000006666 0.000001955 0.000049706 15 1 -0.000004332 -0.000030036 0.000009354 16 1 -0.000004337 0.000030032 0.000009375 17 16 0.000061464 -0.000000016 0.000033317 18 8 -0.000319346 0.000000028 -0.000166877 19 8 0.000330179 0.000000068 -0.000188733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330179 RMS 0.000091660 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 = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.049769718 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.27206 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742489 0.709657 -0.111418 2 6 0 -0.742424 -0.709674 -0.111748 3 6 0 -1.945632 -1.409120 -0.174097 4 6 0 -3.152915 -0.697967 -0.233496 5 6 0 -3.152979 0.697783 -0.233172 6 6 0 -1.945763 1.409020 -0.173443 7 6 0 0.601674 1.348707 -0.028388 8 6 0 0.601799 -1.348638 -0.029014 9 1 0 -1.950994 -2.497527 -0.174292 10 1 0 -4.095348 -1.242598 -0.279058 11 1 0 -4.095463 1.242349 -0.278481 12 1 0 -1.951225 2.497427 -0.173132 13 1 0 0.818476 1.961098 -0.928384 14 1 0 0.818658 -1.960591 -0.929294 15 1 0 0.659599 2.072215 0.811156 16 1 0 0.659791 -2.072530 0.810195 17 16 0 1.747110 0.000043 0.162427 18 8 0 2.679181 0.000343 -0.943929 19 8 0 2.265765 -0.000246 1.512511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419332 0.000000 3 C 2.437355 1.393134 0.000000 4 C 2.794004 2.413592 1.402426 0.000000 5 C 2.413592 2.794004 2.429036 1.395750 0.000000 6 C 1.393134 2.437355 2.818140 2.429036 1.402426 7 C 1.490656 2.459773 3.757075 4.281108 3.816158 8 C 2.459773 1.490656 2.552276 3.816158 4.281108 9 H 3.427896 2.158929 1.088421 2.164841 3.414417 10 H 3.883435 3.399132 2.158709 1.089440 2.157601 11 H 3.399132 3.883435 3.415106 2.157601 1.089440 12 H 2.158929 3.427896 3.906551 3.414417 2.164841 13 H 2.161053 3.199426 4.423529 4.829642 4.225132 14 H 3.199426 2.161053 2.918174 4.225133 4.829642 15 H 2.161841 3.249050 4.458435 4.827056 4.185145 16 H 3.249050 2.161841 2.863070 4.185145 4.827055 17 S 2.603200 2.603200 3.966779 4.965302 4.965302 18 O 3.592218 3.592218 4.895725 5.916561 5.916561 19 O 3.491519 3.491519 4.750310 5.735630 5.735629 6 7 8 9 10 6 C 0.000000 7 C 2.552276 0.000000 8 C 3.757075 2.697345 0.000000 9 H 3.906551 4.618541 2.803178 0.000000 10 H 3.415106 5.370262 4.704993 2.486780 0.000000 11 H 2.158709 4.704993 5.370262 4.312340 2.484947 12 H 1.088421 2.803178 4.618541 4.994955 4.312340 13 H 2.918174 1.109963 3.436592 5.302637 5.901776 14 H 4.423530 3.436592 1.109963 2.920496 5.008570 15 H 2.863070 1.109799 3.522990 5.354330 5.897972 16 H 4.458435 3.522990 1.109799 2.822416 4.948393 17 S 3.966779 1.779699 1.779699 4.475178 5.989439 18 O 4.895725 2.640518 2.640518 5.316974 6.919624 19 O 4.750309 2.638796 2.638796 5.182931 6.724352 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.008570 2.920497 0.000000 14 H 5.901776 5.302637 3.921690 0.000000 15 H 4.948393 2.822416 1.750311 4.395224 0.000000 16 H 5.897972 5.354330 4.395224 1.750311 4.144745 17 S 5.989439 4.475178 2.428573 2.428573 2.428462 18 O 6.919624 5.316975 2.703151 2.703151 3.384034 19 O 6.724352 5.182931 3.449563 3.449563 2.714178 16 17 18 19 16 H 0.000000 17 S 2.428462 0.000000 18 O 3.384034 1.446644 0.000000 19 O 2.714178 1.446282 2.490986 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265688 0.6766308 0.6007668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9969335119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000090 0.000000 0.000443 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101507222987 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-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 -0.000022771 0.000011936 0.000093187 2 6 -0.000022771 -0.000011984 0.000093185 3 6 -0.000007405 0.000018731 -0.000025461 4 6 0.000014917 -0.000008380 -0.000151330 5 6 0.000014917 0.000008451 -0.000151338 6 6 -0.000007406 -0.000018719 -0.000025476 7 6 -0.000010343 0.000011104 0.000195961 8 6 -0.000010344 -0.000011197 0.000195957 9 1 -0.000000545 0.000001686 -0.000002224 10 1 0.000011784 0.000003238 -0.000020792 11 1 0.000011783 -0.000003227 -0.000020795 12 1 -0.000000546 -0.000001685 -0.000002228 13 1 -0.000006358 -0.000004174 0.000046233 14 1 -0.000006359 0.000004159 0.000046234 15 1 -0.000003788 -0.000028680 0.000005155 16 1 -0.000003789 0.000028676 0.000005162 17 16 0.000056282 0.000000010 0.000029273 18 8 -0.000287230 0.000000013 -0.000133554 19 8 0.000279972 0.000000042 -0.000177150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287230 RMS 0.000080118 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 = 0.000000027 at pt 21 Maximum DWI gradient std dev = 0.057155058 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.51637 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.743205 0.709636 -0.105385 2 6 0 -0.743139 -0.709655 -0.105715 3 6 0 -1.945965 -1.409092 -0.175734 4 6 0 -3.152818 -0.697970 -0.243252 5 6 0 -3.152883 0.697791 -0.242928 6 6 0 -1.946095 1.408993 -0.175080 7 6 0 0.600393 1.348936 -0.015834 8 6 0 0.600518 -1.348873 -0.016460 9 1 0 -1.951303 -2.497501 -0.176013 10 1 0 -4.094915 -1.242600 -0.295312 11 1 0 -4.095030 1.242358 -0.294736 12 1 0 -1.951534 2.497402 -0.174854 13 1 0 0.817015 1.969956 -0.909961 14 1 0 0.817197 -1.969457 -0.910876 15 1 0 0.657156 2.064649 0.830497 16 1 0 0.657347 -2.064974 0.829539 17 16 0 1.747430 0.000043 0.162961 18 8 0 2.667664 0.000345 -0.953248 19 8 0 2.280471 -0.000244 1.507475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419291 0.000000 3 C 2.437332 1.393163 0.000000 4 C 2.794029 2.413629 1.402408 0.000000 5 C 2.413629 2.794029 2.429017 1.395762 0.000000 6 C 1.393163 2.437332 2.818086 2.429017 1.402408 7 C 1.490631 2.459869 3.757156 4.281138 3.816103 8 C 2.459869 1.490631 2.552169 3.816103 4.281138 9 H 3.427859 2.158933 1.088422 2.164826 3.414406 10 H 3.883459 3.399173 2.158705 1.089439 2.157612 11 H 3.399173 3.883459 3.415089 2.157612 1.089439 12 H 2.158933 3.427859 3.906498 3.414406 2.164826 13 H 2.161026 3.203312 4.426185 4.829276 4.221780 14 H 3.203312 2.161026 2.913676 4.221780 4.829276 15 H 2.161701 3.245626 4.455964 4.827101 4.187713 16 H 3.245626 2.161701 2.866703 4.187713 4.827102 17 S 2.603612 2.603612 3.967561 4.966354 4.966354 18 O 3.585526 3.585526 4.886370 5.905062 5.905062 19 O 3.499694 3.499694 4.762436 5.750869 5.750869 6 7 8 9 10 6 C 0.000000 7 C 2.552169 0.000000 8 C 3.757156 2.697810 0.000000 9 H 3.906498 4.618646 2.802961 0.000000 10 H 3.415089 5.370297 4.704906 2.486782 0.000000 11 H 2.158705 4.704906 5.370297 4.312332 2.484958 12 H 1.088422 2.802961 4.618646 4.994904 4.312332 13 H 2.913675 1.109979 3.443812 5.306641 5.901302 14 H 4.426184 3.443812 1.109979 2.912636 5.003607 15 H 2.866703 1.109839 3.517482 5.350732 5.898095 16 H 4.455964 3.517482 1.109839 2.829005 4.952331 17 S 3.967561 1.779656 1.779656 4.475853 5.990591 18 O 4.886370 2.640276 2.640276 5.308313 6.907262 19 O 4.762436 2.638829 2.638829 5.194066 6.740848 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 5.003607 2.912635 0.000000 14 H 5.901302 5.306640 3.939413 0.000000 15 H 4.952331 2.829005 1.750348 4.396818 0.000000 16 H 5.898095 5.350733 4.396818 1.750348 4.129623 17 S 5.990591 4.475853 2.428454 2.428454 2.428354 18 O 6.907262 5.308313 2.702988 2.702988 3.388989 19 O 6.740848 5.194067 3.444907 3.444907 2.712422 16 17 18 19 16 H 0.000000 17 S 2.428354 0.000000 18 O 3.388989 1.446635 0.000000 19 O 2.712422 1.446323 2.490999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268048 0.6764042 0.6005469 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9837560202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000083 0.000000 0.000445 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101545177890 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-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 -0.000020650 0.000012073 0.000078926 2 6 -0.000020648 -0.000012109 0.000078916 3 6 -0.000005368 0.000018581 -0.000021626 4 6 0.000016778 -0.000008337 -0.000128178 5 6 0.000016776 0.000008399 -0.000128163 6 6 -0.000005363 -0.000018572 -0.000021625 7 6 -0.000007128 0.000009988 0.000166807 8 6 -0.000007126 -0.000010066 0.000166802 9 1 -0.000000387 0.000001674 -0.000001889 10 1 0.000011905 0.000003229 -0.000017488 11 1 0.000011907 -0.000003220 -0.000017488 12 1 -0.000000385 -0.000001674 -0.000001887 13 1 -0.000006064 -0.000006327 0.000042719 14 1 -0.000006064 0.000006298 0.000042723 15 1 -0.000003249 -0.000027264 0.000000995 16 1 -0.000003253 0.000027265 0.000001015 17 16 0.000051881 -0.000000018 0.000025387 18 8 -0.000254319 0.000000017 -0.000101176 19 8 0.000230758 0.000000061 -0.000164769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254319 RMS 0.000068785 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 = 0.000000015 at pt 42 Maximum DWI gradient std dev = 0.066891567 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.76067 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001427 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697472 0.732921 -0.667127 2 6 0 -0.697334 -0.732523 -0.667416 3 6 0 -1.846185 -1.414299 -0.077789 4 6 0 -2.895853 -0.725428 0.426487 5 6 0 -2.896022 0.724925 0.426739 6 6 0 -1.846512 1.414220 -0.077280 7 6 0 0.429177 1.422289 -1.023337 8 6 0 0.429508 -1.421489 -1.023917 9 1 0 -1.828026 -2.504177 -0.078254 10 1 0 -3.763385 -1.231846 0.848486 11 1 0 -3.763684 1.230993 0.848893 12 1 0 -1.828616 2.504101 -0.077386 13 1 0 1.142282 1.089832 -1.772140 14 1 0 1.142327 -1.088613 -1.772823 15 1 0 0.543594 2.476264 -0.797987 16 1 0 0.544116 -2.475555 -0.799046 17 16 0 1.775418 -0.000096 0.359307 18 8 0 3.084135 0.000089 -0.202222 19 8 0 1.377099 -0.000422 1.724225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465444 0.000000 3 C 2.505477 1.460253 0.000000 4 C 2.855810 2.455638 1.353011 0.000000 5 C 2.455652 2.855794 2.435772 1.450354 0.000000 6 C 1.460268 2.505469 2.828519 2.435773 1.353008 7 C 1.368010 2.457422 3.757335 4.215507 3.694047 8 C 2.457411 1.368042 2.464547 3.694076 4.215524 9 H 3.479041 2.182735 1.090029 2.135173 3.438420 10 H 3.944263 3.456580 2.137037 1.089565 2.181546 11 H 3.456594 3.944247 3.396043 2.181545 1.089567 12 H 2.182741 3.479033 3.918440 3.438422 2.135173 13 H 2.175577 2.815240 4.251169 4.943244 4.612604 14 H 2.815211 2.175564 3.451148 4.612567 4.943203 15 H 2.143972 3.442857 4.622360 4.855921 4.049456 16 H 3.442857 2.143988 2.712935 4.049476 4.855942 17 S 2.775980 2.775808 3.912420 4.727725 4.727848 18 O 3.879914 3.879772 5.130696 6.056559 6.056670 19 O 3.249646 3.249491 3.954221 4.524143 4.524285 6 7 8 9 10 6 C 0.000000 7 C 2.464519 0.000000 8 C 3.757344 2.843778 0.000000 9 H 3.918440 4.626584 2.676369 0.000000 10 H 3.396043 5.303369 4.595890 2.494651 0.000000 11 H 2.137034 4.595859 5.303389 4.307883 2.462839 12 H 1.090028 2.676335 4.626587 5.008278 4.307885 13 H 3.451184 1.086164 2.715625 4.960733 6.026892 14 H 4.251142 2.715685 1.086176 3.701133 5.563972 15 H 2.712926 1.083853 3.905963 5.563038 5.917011 16 H 4.622380 3.905983 1.083862 2.479398 4.776582 17 S 3.912707 2.397341 2.396903 4.409840 5.695159 18 O 5.130952 3.121808 3.121396 5.515074 7.036347 19 O 3.954529 3.236009 3.235684 4.448656 5.357975 11 12 13 14 15 11 H 0.000000 12 H 2.494652 0.000000 13 H 5.564013 3.701159 0.000000 14 H 6.026849 4.960706 2.178445 0.000000 15 H 4.776563 2.479399 1.797107 3.743947 0.000000 16 H 5.917038 5.563059 3.743888 1.797139 4.951820 17 S 5.695342 4.410302 2.476261 2.476218 2.998179 18 O 7.036519 5.515504 2.724514 2.724459 3.597323 19 O 5.358193 4.449162 3.669926 3.669963 3.631840 16 17 18 19 16 H 0.000000 17 S 2.997630 0.000000 18 O 3.596764 1.424099 0.000000 19 O 3.631396 1.421850 2.573941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9898879 0.6992759 0.6532018 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4196272207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= 0.014234 0.000013 -0.026970 Rot= 0.999997 0.000012 -0.002401 -0.000001 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376827447241E-02 A.U. after 20 cycles NFock= 19 Conv=0.97D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.60D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.72D-08 Max=8.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.13D-09 Max=2.75D-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 -0.000167492 0.000135375 -0.000146793 2 6 -0.000149535 -0.000140422 -0.000151742 3 6 0.000010145 -0.000136519 0.000081092 4 6 -0.000059394 0.000024685 0.000116979 5 6 -0.000061082 -0.000024696 0.000116795 6 6 0.000012071 0.000136015 0.000078636 7 6 -0.001469634 0.001533926 -0.002355247 8 6 -0.001494445 -0.001535913 -0.002363421 9 1 -0.000014579 -0.000010534 0.000024032 10 1 -0.000000811 0.000009246 0.000013334 11 1 -0.000000353 -0.000009432 0.000013593 12 1 -0.000014441 0.000010488 0.000024971 13 1 -0.000088286 0.000109601 0.000231501 14 1 -0.000085442 -0.000110358 0.000235827 15 1 -0.000260722 0.000148778 -0.000376993 16 1 -0.000257986 -0.000144621 -0.000375638 17 16 0.003911406 0.000007356 0.004244851 18 8 0.000438312 -0.000000698 -0.000401175 19 8 -0.000247731 -0.000002280 0.000989397 ------------------------------------------------------------------- Cartesian Forces: Max 0.004244851 RMS 0.000989240 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 = 0.000004037 at pt 20 Maximum DWI gradient std dev = 0.054127637 at pt 27 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.24425 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696170 0.735073 -0.668718 2 6 0 -0.696027 -0.734680 -0.669015 3 6 0 -1.847189 -1.414843 -0.076765 4 6 0 -2.895671 -0.726210 0.426942 5 6 0 -2.895841 0.725708 0.427193 6 6 0 -1.847512 1.414761 -0.076257 7 6 0 0.417698 1.430567 -1.036345 8 6 0 0.417983 -1.429797 -1.036966 9 1 0 -1.828900 -2.504815 -0.076862 10 1 0 -3.763621 -1.231498 0.849467 11 1 0 -3.763916 1.230645 0.849881 12 1 0 -1.829478 2.504737 -0.075976 13 1 0 1.147615 1.089233 -1.763992 14 1 0 1.147707 -1.088045 -1.764625 15 1 0 0.527118 2.487039 -0.821063 16 1 0 0.527627 -2.486336 -0.822119 17 16 0 1.783924 -0.000075 0.368570 18 8 0 3.086176 0.000086 -0.203918 19 8 0 1.376128 -0.000432 1.728707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469754 0.000000 3 C 2.509461 1.462380 0.000000 4 C 2.858955 2.457566 1.351759 0.000000 5 C 2.457572 2.858949 2.436309 1.451918 0.000000 6 C 1.462386 2.509458 2.829605 2.436310 1.351758 7 C 1.363658 2.462440 3.761232 4.215603 3.690300 8 C 2.462440 1.363669 2.460328 3.690307 4.215613 9 H 3.482851 2.183443 1.090125 2.134304 3.439290 10 H 3.947346 3.458721 2.136407 1.089578 2.182203 11 H 3.458728 3.947340 3.395751 2.182202 1.089578 12 H 2.183447 3.482849 3.919621 3.439290 2.134304 13 H 2.173614 2.815075 4.252761 4.944106 4.613348 14 H 2.815076 2.173610 3.453269 4.613328 4.944092 15 H 2.142201 3.449446 4.627742 4.857774 4.046860 16 H 3.449448 2.142211 2.709871 4.046871 4.857792 17 S 2.786984 2.786823 3.922356 4.735957 4.736074 18 O 3.881029 3.880883 5.133837 6.058711 6.058824 19 O 3.253158 3.253001 3.956017 4.524336 4.524482 6 7 8 9 10 6 C 0.000000 7 C 2.460325 0.000000 8 C 3.761242 2.860364 0.000000 9 H 3.919621 4.631959 2.669447 0.000000 10 H 3.395751 5.303424 4.591706 2.494508 0.000000 11 H 2.136406 4.591700 5.303435 4.307760 2.462143 12 H 1.090125 2.669448 4.631970 5.009553 4.307761 13 H 3.453289 1.085706 2.721478 4.962180 6.027951 14 H 4.252759 2.721527 1.085716 3.703508 5.565537 15 H 2.709868 1.083721 3.924300 5.569853 5.918499 16 H 4.627760 3.924297 1.083723 2.471633 4.773220 17 S 3.922622 2.426334 2.425992 4.418669 5.702887 18 O 5.134090 3.140061 3.139712 5.518030 7.038902 19 O 3.956328 3.257585 3.257312 4.450194 5.357762 11 12 13 14 15 11 H 0.000000 12 H 2.494508 0.000000 13 H 5.565560 3.703530 0.000000 14 H 6.027935 4.962182 2.177277 0.000000 15 H 4.773212 2.471642 1.796662 3.749221 0.000000 16 H 5.918519 5.569873 3.749160 1.796674 4.973375 17 S 5.703057 4.419093 2.477761 2.477695 3.029938 18 O 7.039071 5.518451 2.716264 2.716155 3.621406 19 O 5.357979 4.450693 3.665860 3.665849 3.661920 16 17 18 19 16 H 0.000000 17 S 3.029442 0.000000 18 O 3.620862 1.422534 0.000000 19 O 3.661474 1.419954 2.580563 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9744873 0.6972432 0.6517182 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1112442279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000257 0.000000 -0.000266 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.318106367718E-02 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.38D-05 Max=7.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.04D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.36D-09 Max=2.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051865 0.000357207 -0.000337802 2 6 0.000050977 -0.000357964 -0.000338767 3 6 -0.000142492 -0.000160252 0.000194574 4 6 -0.000024681 -0.000083597 0.000164563 5 6 -0.000024312 0.000083767 0.000164481 6 6 -0.000141759 0.000159866 0.000194779 7 6 -0.002754448 0.002283696 -0.003672439 8 6 -0.002756983 -0.002285472 -0.003678184 9 1 -0.000020977 -0.000013911 0.000035773 10 1 -0.000002382 0.000010747 0.000024926 11 1 -0.000002360 -0.000010696 0.000024884 12 1 -0.000020866 0.000013860 0.000035755 13 1 -0.000010906 0.000081797 0.000244446 14 1 -0.000011705 -0.000082511 0.000245014 15 1 -0.000407920 0.000217304 -0.000586968 16 1 -0.000408412 -0.000217728 -0.000587515 17 16 0.006249766 0.000005690 0.006827383 18 8 0.000714262 -0.000000168 -0.000607082 19 8 -0.000336667 -0.000001637 0.001652177 ------------------------------------------------------------------- Cartesian Forces: Max 0.006827383 RMS 0.001589549 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 = 0.000003101 at pt 14 Maximum DWI gradient std dev = 0.030172829 at pt 12 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 0.48847 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695207 0.736890 -0.670220 2 6 0 -0.695064 -0.736499 -0.670520 3 6 0 -1.848113 -1.415291 -0.075882 4 6 0 -2.895570 -0.726836 0.427479 5 6 0 -2.895739 0.726335 0.427730 6 6 0 -1.848433 1.415207 -0.075373 7 6 0 0.406549 1.438471 -1.049544 8 6 0 0.406823 -1.437708 -1.050181 9 1 0 -1.829705 -2.505340 -0.075407 10 1 0 -3.763757 -1.231181 0.850657 11 1 0 -3.764050 1.230331 0.851069 12 1 0 -1.830279 2.505260 -0.074522 13 1 0 1.151667 1.089521 -1.757322 14 1 0 1.151757 -1.088342 -1.757958 15 1 0 0.509697 2.497672 -0.845599 16 1 0 0.510193 -2.496972 -0.846673 17 16 0 1.792502 -0.000069 0.377979 18 8 0 3.088199 0.000086 -0.205550 19 8 0 1.375287 -0.000436 1.733394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473389 0.000000 3 C 2.512829 1.464197 0.000000 4 C 2.861650 2.459253 1.350744 0.000000 5 C 2.459258 2.861644 2.436741 1.453171 0.000000 6 C 1.464202 2.512827 2.830498 2.436741 1.350744 7 C 1.360136 2.467328 3.765033 4.215940 3.687084 8 C 2.467330 1.360144 2.456522 3.687089 4.215948 9 H 3.486107 2.184117 1.090205 2.133551 3.439956 10 H 3.949984 3.460573 2.135898 1.089583 2.182702 11 H 3.460578 3.949978 3.395492 2.182702 1.089583 12 H 2.184120 3.486105 3.920592 3.439956 2.133551 13 H 2.171884 2.815298 4.254409 4.944961 4.613876 14 H 2.815301 2.171880 3.454779 4.613858 4.944948 15 H 2.140772 3.455715 4.632819 4.859427 4.044255 16 H 3.455718 2.140780 2.706614 4.044264 4.859443 17 S 2.798307 2.798154 3.932291 4.744330 4.744443 18 O 3.882391 3.882247 5.136855 6.060911 6.061023 19 O 3.256986 3.256831 3.957979 4.524743 4.524889 6 7 8 9 10 6 C 0.000000 7 C 2.456521 0.000000 8 C 3.765044 2.876179 0.000000 9 H 3.920592 4.637178 2.663096 0.000000 10 H 3.395492 5.303702 4.587982 2.494320 0.000000 11 H 2.135898 4.587979 5.303712 4.307584 2.461512 12 H 1.090205 2.663101 4.637190 5.010601 4.307585 13 H 3.454797 1.085318 2.727952 4.963914 6.028980 14 H 4.254408 2.727997 1.085325 3.705129 5.566646 15 H 2.706614 1.083577 3.942036 5.576390 5.919801 16 H 4.632836 3.942032 1.083579 2.463745 4.769675 17 S 3.932549 2.455216 2.454903 4.427451 5.710610 18 O 5.137106 3.157931 3.157599 5.520859 7.041370 19 O 3.958290 3.279277 3.279019 4.451773 5.357586 11 12 13 14 15 11 H 0.000000 12 H 2.494320 0.000000 13 H 5.566669 3.705150 0.000000 14 H 6.028965 4.963917 2.177863 0.000000 15 H 4.769670 2.463759 1.796178 3.755547 0.000000 16 H 5.919819 5.576411 3.755490 1.796187 4.994645 17 S 5.710776 4.427863 2.481408 2.481354 3.062913 18 O 7.041538 5.521276 2.710170 2.710066 3.646405 19 O 5.357804 4.452272 3.663757 3.663748 3.693372 16 17 18 19 16 H 0.000000 17 S 3.062452 0.000000 18 O 3.645882 1.421034 0.000000 19 O 3.692943 1.418175 2.587194 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9592637 0.6951334 0.6502456 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7991761564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000300 0.000000 -0.000326 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.238041355203E-02 A.U. after 15 cycles NFock= 14 Conv=0.94D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.31D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.18D-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 0.000080677 0.000411291 -0.000429876 2 6 0.000080214 -0.000412097 -0.000430855 3 6 -0.000209602 -0.000147391 0.000220428 4 6 -0.000028163 -0.000103762 0.000216969 5 6 -0.000027851 0.000103960 0.000216864 6 6 -0.000208810 0.000146967 0.000220478 7 6 -0.003401398 0.002601060 -0.004497043 8 6 -0.003404507 -0.002602386 -0.004502217 9 1 -0.000023095 -0.000012968 0.000042997 10 1 -0.000000785 0.000010534 0.000036579 11 1 -0.000000750 -0.000010480 0.000036535 12 1 -0.000022986 0.000012921 0.000042987 13 1 -0.000007605 0.000089789 0.000217934 14 1 -0.000007633 -0.000090030 0.000217887 15 1 -0.000514587 0.000253028 -0.000739026 16 1 -0.000514924 -0.000253046 -0.000739477 17 16 0.007669762 0.000004196 0.008437522 18 8 0.000877724 -0.000000034 -0.000696842 19 8 -0.000335683 -0.000001551 0.002128156 ------------------------------------------------------------------- Cartesian Forces: Max 0.008437522 RMS 0.001946856 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 = 0.000002224 at pt 67 Maximum DWI gradient std dev = 0.016377060 at pt 24 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.73273 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694576 0.738391 -0.671677 2 6 0 -0.694435 -0.738002 -0.671980 3 6 0 -1.848980 -1.415627 -0.075136 4 6 0 -2.895549 -0.727324 0.428112 5 6 0 -2.895717 0.726824 0.428362 6 6 0 -1.849299 1.415542 -0.074627 7 6 0 0.395711 1.445868 -1.062951 8 6 0 0.395977 -1.445107 -1.063602 9 1 0 -1.830449 -2.505738 -0.073938 10 1 0 -3.763789 -1.230911 0.852074 11 1 0 -3.764081 1.230062 0.852484 12 1 0 -1.831019 2.505657 -0.073053 13 1 0 1.154313 1.090534 -1.752380 14 1 0 1.154404 -1.089360 -1.753020 15 1 0 0.491502 2.507937 -0.871429 16 1 0 0.491987 -2.507237 -0.872519 17 16 0 1.801143 -0.000065 0.387533 18 8 0 3.090221 0.000086 -0.207065 19 8 0 1.374639 -0.000439 1.738330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476394 0.000000 3 C 2.515612 1.465733 0.000000 4 C 2.863938 2.460735 1.349935 0.000000 5 C 2.460740 2.863933 2.437060 1.454148 0.000000 6 C 1.465737 2.515610 2.831169 2.437060 1.349934 7 C 1.357330 2.471956 3.768630 4.216447 3.684364 8 C 2.471958 1.357337 2.453114 3.684368 4.216455 9 H 3.488821 2.184736 1.090269 2.132896 3.440430 10 H 3.952219 3.462172 2.135493 1.089580 2.183073 11 H 3.462176 3.952214 3.395255 2.183072 1.089580 12 H 2.184738 3.488820 3.921325 3.440430 2.132896 13 H 2.170326 2.815791 4.256027 4.945760 4.614181 14 H 2.815795 2.170323 3.455729 4.614165 4.945749 15 H 2.139620 3.461553 4.637488 4.860847 4.041667 16 H 3.461556 2.139627 2.703250 4.041674 4.860862 17 S 2.809957 2.809809 3.942243 4.752838 4.752949 18 O 3.884025 3.883883 5.139782 6.063169 6.063281 19 O 3.261234 3.261082 3.960193 4.525432 4.525578 6 7 8 9 10 6 C 0.000000 7 C 2.453115 0.000000 8 C 3.768640 2.890975 0.000000 9 H 3.921325 4.642103 2.657319 0.000000 10 H 3.395256 5.304140 4.584686 2.494090 0.000000 11 H 2.135492 4.584684 5.304149 4.307365 2.460974 12 H 1.090269 2.657325 4.642115 5.011395 4.307366 13 H 3.455744 1.084920 2.734770 4.965798 6.029927 14 H 4.256027 2.734810 1.084926 3.706048 5.567330 15 H 2.703251 1.083443 3.958865 5.582507 5.920891 16 H 4.637504 3.958860 1.083444 2.455899 4.766010 17 S 3.942494 2.483921 2.483633 4.436193 5.718326 18 O 5.140031 3.175407 3.175089 5.523574 7.043762 19 O 3.960503 3.301102 3.300858 4.453473 5.357513 11 12 13 14 15 11 H 0.000000 12 H 2.494090 0.000000 13 H 5.567350 3.706065 0.000000 14 H 6.029914 4.965801 2.179894 0.000000 15 H 4.766007 2.455914 1.795668 3.762604 0.000000 16 H 5.920908 5.582527 3.762551 1.795677 5.015174 17 S 5.718488 4.436596 2.487373 2.487328 3.096808 18 O 7.043929 5.523989 2.706440 2.706336 3.672062 19 O 5.357732 4.453971 3.663854 3.663847 3.725953 16 17 18 19 16 H 0.000000 17 S 3.096374 0.000000 18 O 3.671555 1.419602 0.000000 19 O 3.725539 1.416531 2.593798 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9442527 0.6929374 0.6487898 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4843957272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000343 0.000000 -0.000386 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146234559452E-02 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.04D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048437 0.000396478 -0.000487509 2 6 0.000048023 -0.000397199 -0.000488390 3 6 -0.000242476 -0.000114030 0.000210850 4 6 -0.000040425 -0.000096381 0.000264406 5 6 -0.000040139 0.000096570 0.000264290 6 6 -0.000241752 0.000113628 0.000210844 7 6 -0.003695787 0.002621174 -0.004945771 8 6 -0.003698442 -0.002621789 -0.004950630 9 1 -0.000022770 -0.000010071 0.000046127 10 1 0.000001733 0.000009285 0.000046738 11 1 0.000001766 -0.000009234 0.000046692 12 1 -0.000022671 0.000010027 0.000046110 13 1 -0.000020949 0.000096689 0.000166516 14 1 -0.000020994 -0.000096858 0.000166437 15 1 -0.000577126 0.000255206 -0.000831838 16 1 -0.000577407 -0.000255155 -0.000832283 17 16 0.008399966 0.000003134 0.009317517 18 8 0.000957477 0.000000022 -0.000691312 19 8 -0.000256465 -0.000001496 0.002441206 ------------------------------------------------------------------- Cartesian Forces: Max 0.009317517 RMS 0.002128761 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 = 0.000001576 at pt 45 Maximum DWI gradient std dev = 0.011092056 at pt 24 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.97699 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694248 0.739626 -0.673152 2 6 0 -0.694108 -0.739239 -0.673457 3 6 0 -1.849813 -1.415855 -0.074507 4 6 0 -2.895591 -0.727705 0.428845 5 6 0 -2.895758 0.727205 0.429096 6 6 0 -1.850130 1.415769 -0.073999 7 6 0 0.385123 1.452680 -1.076567 8 6 0 0.385382 -1.451921 -1.077230 9 1 0 -1.831135 -2.506015 -0.072480 10 1 0 -3.763723 -1.230690 0.853719 11 1 0 -3.764014 1.229842 0.854127 12 1 0 -1.831702 2.505932 -0.071595 13 1 0 1.155698 1.091986 -1.749110 14 1 0 1.155789 -1.090814 -1.749753 15 1 0 0.472797 2.517620 -0.898268 16 1 0 0.473275 -2.516917 -0.899372 17 16 0 1.809823 -0.000062 0.397217 18 8 0 3.092239 0.000086 -0.208420 19 8 0 1.374244 -0.000442 1.743516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478866 0.000000 3 C 2.517897 1.467040 0.000000 4 C 2.865897 2.462058 1.349283 0.000000 5 C 2.462062 2.865893 2.437278 1.454910 0.000000 6 C 1.467043 2.517896 2.831625 2.437278 1.349283 7 C 1.355076 2.476237 3.771944 4.217040 3.682053 8 C 2.476239 1.355082 2.450072 3.682056 4.217047 9 H 3.491061 2.185292 1.090322 2.132318 3.440743 10 H 3.954131 3.463571 2.135167 1.089570 2.183350 11 H 3.463575 3.954126 3.395031 2.183349 1.089570 12 H 2.185293 3.491059 3.921831 3.440743 2.132318 13 H 2.168904 2.816416 4.257542 4.946484 4.614319 14 H 2.816420 2.168902 3.456262 4.614306 4.946474 15 H 2.138676 3.466892 4.641695 4.862037 4.039139 16 H 3.466895 2.138682 2.699904 4.039146 4.862051 17 S 2.821915 2.821772 3.952206 4.761448 4.761558 18 O 3.885921 3.885780 5.142636 6.065467 6.065578 19 O 3.265983 3.265833 3.962720 4.526452 4.526598 6 7 8 9 10 6 C 0.000000 7 C 2.450073 0.000000 8 C 3.771954 2.904601 0.000000 9 H 3.921831 4.646639 2.652090 0.000000 10 H 3.395032 5.304658 4.581765 2.493831 0.000000 11 H 2.135167 4.581765 5.304666 4.307116 2.460532 12 H 1.090321 2.652097 4.646651 5.011947 4.307117 13 H 3.456275 1.084528 2.741582 4.967683 6.030774 14 H 4.257542 2.741618 1.084533 3.706447 5.567695 15 H 2.699905 1.083316 3.974534 5.588107 5.921772 16 H 4.641710 3.974528 1.083317 2.448300 4.762337 17 S 3.952452 2.512423 2.512155 4.444884 5.726015 18 O 5.142882 3.192520 3.192214 5.526177 7.046074 19 O 3.963030 3.323070 3.322838 4.455355 5.357607 11 12 13 14 15 11 H 0.000000 12 H 2.493832 0.000000 13 H 5.567711 3.706462 0.000000 14 H 6.030762 4.967685 2.182800 0.000000 15 H 4.762334 2.448314 1.795193 3.769920 0.000000 16 H 5.921788 5.588126 3.769872 1.795200 5.034537 17 S 5.726176 4.445278 2.495430 2.495392 3.131237 18 O 7.046241 5.526588 2.704840 2.704738 3.698018 19 O 5.357827 4.455854 3.666006 3.666001 3.759291 16 17 18 19 16 H 0.000000 17 S 3.130825 0.000000 18 O 3.697525 1.418234 0.000000 19 O 3.758889 1.415009 2.600300 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9294896 0.6906574 0.6473571 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1686412159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000376 0.000000 -0.000440 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.493386797643E-03 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.97D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.26D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.69D-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 -0.000017117 0.000349576 -0.000533175 2 6 -0.000017480 -0.000350183 -0.000533965 3 6 -0.000256054 -0.000074769 0.000185222 4 6 -0.000053636 -0.000078736 0.000306365 5 6 -0.000053386 0.000078893 0.000306245 6 6 -0.000255424 0.000074409 0.000185172 7 6 -0.003761076 0.002451650 -0.005133235 8 6 -0.003763388 -0.002451757 -0.005137644 9 1 -0.000021259 -0.000006579 0.000046181 10 1 0.000004502 0.000007592 0.000055144 11 1 0.000004528 -0.000007547 0.000055102 12 1 -0.000021172 0.000006536 0.000046158 13 1 -0.000042378 0.000097625 0.000107404 14 1 -0.000042411 -0.000097728 0.000107306 15 1 -0.000601840 0.000234692 -0.000875339 16 1 -0.000602091 -0.000234590 -0.000875758 17 16 0.008639535 0.000002324 0.009674500 18 8 0.000980512 0.000000039 -0.000617345 19 8 -0.000120363 -0.000001447 0.002631660 ------------------------------------------------------------------- Cartesian Forces: Max 0.009674500 RMS 0.002189498 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 = 0.000001111 at pt 45 Maximum DWI gradient std dev = 0.008584458 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.22126 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694219 0.740637 -0.674710 2 6 0 -0.694079 -0.740252 -0.675017 3 6 0 -1.850630 -1.415987 -0.073978 4 6 0 -2.895682 -0.728001 0.429690 5 6 0 -2.895849 0.727501 0.429940 6 6 0 -1.850945 1.415900 -0.073470 7 6 0 0.374738 1.458846 -1.090401 8 6 0 0.374991 -1.458087 -1.091076 9 1 0 -1.831770 -2.506184 -0.071051 10 1 0 -3.763561 -1.230515 0.855601 11 1 0 -3.763851 1.229668 0.856008 12 1 0 -1.832335 2.506100 -0.070167 13 1 0 1.155924 1.093607 -1.747460 14 1 0 1.156015 -1.092436 -1.748107 15 1 0 0.453862 2.526540 -0.925839 16 1 0 0.454333 -2.525833 -0.926956 17 16 0 1.818520 -0.000060 0.407021 18 8 0 3.094253 0.000086 -0.209571 19 8 0 1.374169 -0.000445 1.748965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480889 0.000000 3 C 2.519761 1.468154 0.000000 4 C 2.867584 2.463246 1.348755 0.000000 5 C 2.463250 2.867580 2.437408 1.455503 0.000000 6 C 1.468157 2.519759 2.831887 2.437408 1.348755 7 C 1.353253 2.480110 3.774923 4.217657 3.680088 8 C 2.480113 1.353257 2.447376 3.680090 4.217663 9 H 3.492889 2.185780 1.090364 2.131803 3.440927 10 H 3.955774 3.464803 2.134905 1.089556 2.183561 11 H 3.464807 3.955770 3.394816 2.183560 1.089556 12 H 2.185781 3.492888 3.922132 3.440927 2.131803 13 H 2.167582 2.817035 4.258870 4.947095 4.614323 14 H 2.817038 2.167580 3.456487 4.614310 4.947086 15 H 2.137897 3.471687 4.645414 4.863018 4.036737 16 H 3.471690 2.137902 2.696699 4.036743 4.863031 17 S 2.834189 2.834051 3.962180 4.770127 4.770235 18 O 3.888096 3.887956 5.145437 6.067791 6.067901 19 O 3.271335 3.271185 3.965629 4.527853 4.528000 6 7 8 9 10 6 C 0.000000 7 C 2.447378 0.000000 8 C 3.774933 2.916933 0.000000 9 H 3.922132 4.650723 2.647405 0.000000 10 H 3.394817 5.305196 4.579187 2.493558 0.000000 11 H 2.134905 4.579186 5.305203 4.306851 2.460183 12 H 1.090364 2.647412 4.650734 5.012285 4.306852 13 H 3.456498 1.084149 2.748061 4.969422 6.031484 14 H 4.258869 2.748092 1.084153 3.706489 5.567816 15 H 2.696700 1.083195 3.988831 5.593129 5.922469 16 H 4.645429 3.988824 1.083196 2.441153 4.758780 17 S 3.962422 2.540706 2.540455 4.453518 5.733660 18 O 5.145681 3.209299 3.209003 5.528678 7.048303 19 O 3.965938 3.345204 3.344982 4.457492 5.357932 11 12 13 14 15 11 H 0.000000 12 H 2.493558 0.000000 13 H 5.567831 3.706500 0.000000 14 H 6.031472 4.969424 2.186042 0.000000 15 H 4.758777 2.441165 1.794784 3.777053 0.000000 16 H 5.922485 5.593147 3.777010 1.794791 5.052374 17 S 5.733819 4.453907 2.505380 2.505349 3.165835 18 O 7.048469 5.529087 2.705182 2.705081 3.723932 19 O 5.358153 4.457990 3.670091 3.670088 3.793045 16 17 18 19 16 H 0.000000 17 S 3.165443 0.000000 18 O 3.723451 1.416927 0.000000 19 O 3.792656 1.413598 2.606636 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9149906 0.6882933 0.6459510 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8530176803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000402 0.000000 -0.000487 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.481039454144E-03 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.02D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.67D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099510 0.000293015 -0.000579334 2 6 -0.000099837 -0.000293524 -0.000580033 3 6 -0.000259827 -0.000038631 0.000154012 4 6 -0.000063311 -0.000059737 0.000342924 5 6 -0.000063113 0.000059856 0.000342801 6 6 -0.000259301 0.000038324 0.000153949 7 6 -0.003680638 0.002169173 -0.005137362 8 6 -0.003682635 -0.002168888 -0.005141240 9 1 -0.000019283 -0.000003318 0.000044158 10 1 0.000007256 0.000005841 0.000061980 11 1 0.000007278 -0.000005807 0.000061939 12 1 -0.000019211 0.000003283 0.000044134 13 1 -0.000065110 0.000090664 0.000048690 14 1 -0.000065149 -0.000090731 0.000048596 15 1 -0.000596184 0.000200501 -0.000879314 16 1 -0.000596415 -0.000200352 -0.000879709 17 16 0.008534087 0.000001725 0.009660202 18 8 0.000966753 0.000000016 -0.000497077 19 8 0.000054150 -0.000001411 0.002730686 ------------------------------------------------------------------- Cartesian Forces: Max 0.009660202 RMS 0.002167603 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= -0.0001836989 Current lowest Hessian eigenvalue = 0.0000547814 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000778 at pt 45 Maximum DWI gradient std dev = 0.007306197 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.46553 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694500 0.741461 -0.676420 2 6 0 -0.694361 -0.741076 -0.676729 3 6 0 -1.851448 -1.416038 -0.073538 4 6 0 -2.895809 -0.728232 0.430658 5 6 0 -2.895976 0.727732 0.430908 6 6 0 -1.851761 1.415950 -0.073030 7 6 0 0.364528 1.464313 -1.104461 8 6 0 0.364776 -1.463552 -1.105145 9 1 0 -1.832364 -2.506263 -0.069665 10 1 0 -3.763300 -1.230382 0.857739 11 1 0 -3.763589 1.229537 0.858145 12 1 0 -1.832927 2.506178 -0.068782 13 1 0 1.155071 1.095146 -1.747387 14 1 0 1.155161 -1.093975 -1.748036 15 1 0 0.434971 2.534553 -0.953873 16 1 0 0.435435 -2.533841 -0.955003 17 16 0 1.827208 -0.000059 0.416933 18 8 0 3.096267 0.000086 -0.210471 19 8 0 1.374481 -0.000448 1.754692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482537 0.000000 3 C 2.521269 1.469103 0.000000 4 C 2.869039 2.464315 1.348325 0.000000 5 C 2.464318 2.869036 2.437469 1.455965 0.000000 6 C 1.469105 2.521267 2.831988 2.437469 1.348325 7 C 1.351766 2.483533 3.777534 4.218251 3.678422 8 C 2.483536 1.351770 2.445019 3.678424 4.218256 9 H 3.494367 2.186199 1.090399 2.131345 3.441013 10 H 3.957189 3.465891 2.134695 1.089538 2.183724 11 H 3.465894 3.957185 3.394611 2.183723 1.089538 12 H 2.186200 3.494366 3.922263 3.441013 2.131345 13 H 2.166327 2.817520 4.259926 4.947547 4.614211 14 H 2.817522 2.166326 3.456496 4.614200 4.947537 15 H 2.137256 3.475909 4.648641 4.863824 4.034529 16 H 3.475912 2.137261 2.693752 4.034535 4.863837 17 S 2.846802 2.846667 3.972161 4.778840 4.778947 18 O 3.890585 3.890447 5.148207 6.070129 6.070239 19 O 3.277410 3.277262 3.968996 4.529692 4.529840 6 7 8 9 10 6 C 0.000000 7 C 2.445020 0.000000 8 C 3.777543 2.927865 0.000000 9 H 3.922263 4.654311 2.643272 0.000000 10 H 3.394611 5.305711 4.576930 2.493283 0.000000 11 H 2.134695 4.576930 5.305717 4.306584 2.459920 12 H 1.090399 2.643278 4.654321 5.012441 4.306584 13 H 3.456505 1.083788 2.753902 4.970882 6.032009 14 H 4.259924 2.753930 1.083792 3.706318 5.567758 15 H 2.693752 1.083076 4.001581 5.597540 5.923019 16 H 4.648655 4.001575 1.083076 2.434645 4.755461 17 S 3.972399 2.568746 2.568510 4.462097 5.741235 18 O 5.148450 3.225767 3.225480 5.531096 7.050445 19 O 3.969305 3.367533 3.367320 4.459960 5.358549 11 12 13 14 15 11 H 0.000000 12 H 2.493283 0.000000 13 H 5.567771 3.706327 0.000000 14 H 6.031997 4.970882 2.189122 0.000000 15 H 4.755458 2.434656 1.794464 3.783594 0.000000 16 H 5.923033 5.597557 3.783556 1.794469 5.068394 17 S 5.741392 4.462480 2.517046 2.517020 3.200264 18 O 7.050610 5.531503 2.707306 2.707207 3.749488 19 O 5.358770 4.460459 3.676006 3.676004 3.826909 16 17 18 19 16 H 0.000000 17 S 3.199890 0.000000 18 O 3.749019 1.415678 0.000000 19 O 3.826530 1.412289 2.612740 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9007600 0.6858436 0.6445732 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5381777182 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000421 0.000000 -0.000527 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.143042020835E-02 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.16D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-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 -0.000190201 0.000237898 -0.000631101 2 6 -0.000190492 -0.000238288 -0.000631713 3 6 -0.000259142 -0.000010484 0.000121762 4 6 -0.000067415 -0.000043071 0.000374637 5 6 -0.000067263 0.000043144 0.000374516 6 6 -0.000258711 0.000010228 0.000121701 7 6 -0.003508000 0.001828507 -0.005013014 8 6 -0.003509735 -0.001827939 -0.005016342 9 1 -0.000017241 -0.000000731 0.000040857 10 1 0.000009958 0.000004279 0.000067629 11 1 0.000009973 -0.000004255 0.000067590 12 1 -0.000017184 0.000000701 0.000040833 13 1 -0.000085826 0.000076602 -0.000005283 14 1 -0.000085863 -0.000076635 -0.000005367 15 1 -0.000567622 0.000159907 -0.000853181 16 1 -0.000567837 -0.000159731 -0.000853536 17 16 0.008190490 0.000001262 0.009385667 18 8 0.000930802 -0.000000023 -0.000348407 19 8 0.000251307 -0.000001372 0.002762752 ------------------------------------------------------------------- Cartesian Forces: Max 0.009385667 RMS 0.002090472 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 = 0.000000539 at pt 45 Maximum DWI gradient std dev = 0.006530908 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70980 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695117 0.742127 -0.678357 2 6 0 -0.694979 -0.741743 -0.678668 3 6 0 -1.852282 -1.416028 -0.073180 4 6 0 -2.895956 -0.728412 0.431766 5 6 0 -2.896122 0.727913 0.432016 6 6 0 -1.852594 1.415939 -0.072672 7 6 0 0.354474 1.469034 -1.118746 8 6 0 0.354718 -1.468272 -1.119440 9 1 0 -1.832928 -2.506272 -0.068332 10 1 0 -3.762929 -1.230286 0.860166 11 1 0 -3.763218 1.229442 0.860571 12 1 0 -1.833489 2.506186 -0.067450 13 1 0 1.153199 1.096379 -1.748853 14 1 0 1.153289 -1.095208 -1.749505 15 1 0 0.416388 2.541549 -0.982111 16 1 0 0.416846 -2.540832 -0.983253 17 16 0 1.835861 -0.000057 0.426938 18 8 0 3.098288 0.000086 -0.211074 19 8 0 1.375252 -0.000451 1.760717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483870 0.000000 3 C 2.522480 1.469907 0.000000 4 C 2.870288 2.465267 1.347976 0.000000 5 C 2.465269 2.870285 2.437479 1.456326 0.000000 6 C 1.469909 2.522478 2.831967 2.437479 1.347976 7 C 1.350547 2.486475 3.779757 4.218786 3.677023 8 C 2.486477 1.350550 2.442998 3.677025 4.218791 9 H 3.495546 2.186550 1.090427 2.130942 3.441029 10 H 3.958401 3.466843 2.134527 1.089516 2.183853 11 H 3.466846 3.958398 3.394418 2.183852 1.089516 12 H 2.186551 3.495545 3.922263 3.441029 2.130941 13 H 2.165116 2.817757 4.260632 4.947790 4.613996 14 H 2.817758 2.165115 3.456364 4.613986 4.947780 15 H 2.136733 3.479543 4.651391 4.864496 4.032586 16 H 3.479546 2.136738 2.691163 4.032592 4.864508 17 S 2.859784 2.859652 3.982146 4.787548 4.787654 18 O 3.893443 3.893306 5.150974 6.072472 6.072582 19 O 3.284346 3.284200 3.972909 4.532025 4.532173 6 7 8 9 10 6 C 0.000000 7 C 2.442999 0.000000 8 C 3.779765 2.937305 0.000000 9 H 3.922263 4.657377 2.639709 0.000000 10 H 3.394418 5.306169 4.574985 2.493021 0.000000 11 H 2.134527 4.574985 5.306175 4.306325 2.459728 12 H 1.090427 2.639714 4.657386 5.012459 4.306325 13 H 3.456371 1.083452 2.758834 4.971942 6.032302 14 H 4.260630 2.758858 1.083455 3.706067 5.567569 15 H 2.691163 1.082955 4.012646 5.601331 5.923463 16 H 4.651404 4.012639 1.082955 2.428941 4.752498 17 S 3.982381 2.596512 2.596290 4.470617 5.748704 18 O 5.151216 3.241942 3.241663 5.533453 7.052494 19 O 3.973218 3.390086 3.389881 4.462844 5.359513 11 12 13 14 15 11 H 0.000000 12 H 2.493021 0.000000 13 H 5.567581 3.706073 0.000000 14 H 6.032291 4.971940 2.191587 0.000000 15 H 4.752495 2.428950 1.794241 3.789185 0.000000 16 H 5.923477 5.601347 3.789151 1.794246 5.082381 17 S 5.748860 4.470996 2.530270 2.530250 3.234205 18 O 7.052659 5.533858 2.711087 2.710989 3.774403 19 O 5.359736 4.463344 3.683671 3.683670 3.860607 16 17 18 19 16 H 0.000000 17 S 3.233848 0.000000 18 O 3.773944 1.414490 0.000000 19 O 3.860240 1.411074 2.618552 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8867944 0.6833066 0.6432243 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2244453114 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000432 0.000000 -0.000560 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.233498606929E-02 A.U. after 13 cycles NFock= 12 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=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000283633 0.000189056 -0.000689031 2 6 -0.000283894 -0.000189330 -0.000689563 3 6 -0.000257023 0.000007907 0.000089735 4 6 -0.000065224 -0.000029908 0.000402233 5 6 -0.000065117 0.000029934 0.000402117 6 6 -0.000256683 -0.000008112 0.000089688 7 6 -0.003279072 0.001469058 -0.004799546 8 6 -0.003280575 -0.001468287 -0.004802330 9 1 -0.000015402 0.000001033 0.000036779 10 1 0.000012680 0.000003039 0.000072480 11 1 0.000012689 -0.000003024 0.000072443 12 1 -0.000015358 -0.000001057 0.000036758 13 1 -0.000102888 0.000057370 -0.000052281 14 1 -0.000102927 -0.000057379 -0.000052350 15 1 -0.000523149 0.000118436 -0.000805401 16 1 -0.000523348 -0.000118242 -0.000805711 17 16 0.007687927 0.000000915 0.008932917 18 8 0.000883102 -0.000000074 -0.000185581 19 8 0.000457897 -0.000001334 0.002746644 ------------------------------------------------------------------- Cartesian Forces: Max 0.008932917 RMS 0.001977866 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 = 0.000000366 at pt 45 Maximum DWI gradient std dev = 0.006029581 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.95407 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696105 0.742662 -0.680596 2 6 0 -0.695968 -0.742278 -0.680908 3 6 0 -1.853151 -1.415978 -0.072905 4 6 0 -2.896105 -0.728554 0.433033 5 6 0 -2.896271 0.728055 0.433282 6 6 0 -1.853462 1.415889 -0.072398 7 6 0 0.344574 1.472975 -1.133247 8 6 0 0.344813 -1.472210 -1.133949 9 1 0 -1.833474 -2.506233 -0.067064 10 1 0 -3.762430 -1.230219 0.862928 11 1 0 -3.762719 1.229374 0.863331 12 1 0 -1.834033 2.506146 -0.066183 13 1 0 1.150359 1.097111 -1.751825 14 1 0 1.150447 -1.095939 -1.752479 15 1 0 0.398362 2.547458 -1.010300 16 1 0 0.398814 -2.546734 -1.011453 17 16 0 1.844445 -0.000056 0.437015 18 8 0 3.100327 0.000086 -0.211334 19 8 0 1.376556 -0.000454 1.767065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484940 0.000000 3 C 2.523444 1.470582 0.000000 4 C 2.871349 2.466101 1.347694 0.000000 5 C 2.466103 2.871347 2.437458 1.456609 0.000000 6 C 1.470584 2.523443 2.831868 2.437458 1.347694 7 C 1.349542 2.488913 3.781583 4.219238 3.675866 8 C 2.488915 1.349545 2.441315 3.675868 4.219242 9 H 3.496476 2.186838 1.090448 2.130592 3.441003 10 H 3.959428 3.467666 2.134394 1.089493 2.183956 11 H 3.467668 3.959425 3.394242 2.183955 1.089493 12 H 2.186838 3.496476 3.922177 3.441003 2.130592 13 H 2.163930 2.817647 4.260922 4.947780 4.613687 14 H 2.817648 2.163929 3.456154 4.613678 4.947771 15 H 2.136317 3.482588 4.653691 4.865077 4.030975 16 H 3.482591 2.136321 2.689019 4.030981 4.865088 17 S 2.873165 2.873038 3.992126 4.796201 4.796306 18 O 3.896732 3.896596 5.153770 6.074810 6.074920 19 O 3.292292 3.292147 3.977463 4.534910 4.535058 6 7 8 9 10 6 C 0.000000 7 C 2.441316 0.000000 8 C 3.781590 2.945186 0.000000 9 H 3.922177 4.659907 2.636736 0.000000 10 H 3.394242 5.306548 4.573349 2.492784 0.000000 11 H 2.134394 4.573349 5.306553 4.306087 2.459593 12 H 1.090448 2.636740 4.659916 5.012380 4.306087 13 H 3.456159 1.083144 2.762623 4.972500 6.032320 14 H 4.260919 2.762644 1.083147 3.705852 5.567293 15 H 2.689018 1.082830 4.021926 5.604514 5.923851 16 H 4.653703 4.021920 1.082830 2.424174 4.749996 17 S 3.992358 2.623959 2.623750 4.479074 5.756019 18 O 5.154011 3.257837 3.257566 5.535778 7.054440 19 O 3.977772 3.412886 3.412689 4.466235 5.360873 11 12 13 14 15 11 H 0.000000 12 H 2.492784 0.000000 13 H 5.567303 3.705855 0.000000 14 H 6.032309 4.972498 2.193050 0.000000 15 H 4.749993 2.424181 1.794119 3.793521 0.000000 16 H 5.923864 5.604528 3.793491 1.794123 5.094192 17 S 5.756173 4.479449 2.544908 2.544892 3.267370 18 O 7.054605 5.536182 2.716423 2.716326 3.798429 19 O 5.361097 4.466736 3.693021 3.693021 3.893902 16 17 18 19 16 H 0.000000 17 S 3.267029 0.000000 18 O 3.797980 1.413363 0.000000 19 O 3.893544 1.409948 2.624014 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8730861 0.6806813 0.6419041 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9119221321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000438 0.000000 -0.000586 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318287859346E-02 A.U. after 13 cycles NFock= 12 Conv=0.30D-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=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=7.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.41D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-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 -0.000375112 0.000148082 -0.000750834 2 6 -0.000375341 -0.000148235 -0.000751293 3 6 -0.000255212 0.000016962 0.000057521 4 6 -0.000056790 -0.000020293 0.000426419 5 6 -0.000056721 0.000020274 0.000426313 6 6 -0.000254951 -0.000017120 0.000057494 7 6 -0.003019047 0.001119233 -0.004526168 8 6 -0.003020350 -0.001118330 -0.004528440 9 1 -0.000013941 0.000001993 0.000032136 10 1 0.000015515 0.000002158 0.000076832 11 1 0.000015518 -0.000002152 0.000076799 12 1 -0.000013909 -0.000002012 0.000032119 13 1 -0.000115663 0.000035425 -0.000091148 14 1 -0.000115700 -0.000035412 -0.000091199 15 1 -0.000469026 0.000079995 -0.000743357 16 1 -0.000469206 -0.000079796 -0.000743618 17 16 0.007086068 0.000000657 0.008363842 18 8 0.000830855 -0.000000130 -0.000019849 19 8 0.000663013 -0.000001297 0.002696429 ------------------------------------------------------------------- Cartesian Forces: Max 0.008363842 RMS 0.001844297 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 = 0.000000240 at pt 45 Maximum DWI gradient std dev = 0.005659671 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.19832 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697500 0.743086 -0.683210 2 6 0 -0.697364 -0.742703 -0.683524 3 6 0 -1.854072 -1.415911 -0.072727 4 6 0 -2.896235 -0.728667 0.434481 5 6 0 -2.896401 0.728168 0.434730 6 6 0 -1.854383 1.415822 -0.072219 7 6 0 0.334832 1.476118 -1.147938 8 6 0 0.335066 -1.475350 -1.148646 9 1 0 -1.834019 -2.506167 -0.065886 10 1 0 -3.761776 -1.230171 0.866081 11 1 0 -3.762064 1.229327 0.866483 12 1 0 -1.834578 2.506080 -0.065005 13 1 0 1.146600 1.097188 -1.756255 14 1 0 1.146688 -1.096014 -1.756911 15 1 0 0.381116 2.552246 -1.038196 16 1 0 0.381561 -2.551516 -1.039359 17 16 0 1.852921 -0.000056 0.447137 18 8 0 3.102396 0.000086 -0.211204 19 8 0 1.378472 -0.000457 1.773761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485789 0.000000 3 C 2.524206 1.471141 0.000000 4 C 2.872234 2.466813 1.347467 0.000000 5 C 2.466815 2.872232 2.437424 1.456835 0.000000 6 C 1.471142 2.524205 2.831733 2.437424 1.347467 7 C 1.348709 2.490838 3.783016 4.219588 3.674933 8 C 2.490840 1.348712 2.439972 3.674934 4.219592 9 H 3.497201 2.187068 1.090462 2.130300 3.440959 10 H 3.960282 3.468360 2.134290 1.089470 2.184039 11 H 3.468362 3.960279 3.394088 2.184039 1.089470 12 H 2.187069 3.497200 3.922047 3.440959 2.130300 13 H 2.162758 2.817118 4.260747 4.947483 4.613291 14 H 2.817118 2.162757 3.455918 4.613282 4.947474 15 H 2.135998 3.485054 4.655585 4.865614 4.029750 16 H 3.485056 2.136001 2.687384 4.029756 4.865624 17 S 2.886970 2.886845 4.002087 4.804739 4.804844 18 O 3.900520 3.900385 5.156627 6.077135 6.077245 19 O 3.301397 3.301253 3.982758 4.538401 4.538549 6 7 8 9 10 6 C 0.000000 7 C 2.439972 0.000000 8 C 3.783022 2.951468 0.000000 9 H 3.922047 4.661904 2.634367 0.000000 10 H 3.394088 5.306832 4.572019 2.492584 0.000000 11 H 2.134290 4.572019 5.306835 4.305878 2.459497 12 H 1.090462 2.634369 4.661911 5.012248 4.305878 13 H 3.455923 1.082869 2.765091 4.972485 6.032031 14 H 4.260743 2.765108 1.082872 3.705768 5.566965 15 H 2.687382 1.082699 4.029374 5.607117 5.924230 16 H 4.655596 4.029368 1.082699 2.420435 4.748041 17 S 4.002317 2.651028 2.650830 4.487463 5.763117 18 O 5.156867 3.273462 3.273197 5.538106 7.056269 19 O 3.983068 3.435954 3.435762 4.470233 5.362669 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 5.566975 3.705769 0.000000 14 H 6.032019 4.972482 2.193202 0.000000 15 H 4.748038 2.420440 1.794093 3.796374 0.000000 16 H 5.924241 5.607130 3.796349 1.794097 5.103762 17 S 5.763271 4.487834 2.560815 2.560804 3.299496 18 O 7.056434 5.538510 2.723225 2.723130 3.821362 19 O 5.362894 4.470735 3.703998 3.703999 3.926590 16 17 18 19 16 H 0.000000 17 S 3.299170 0.000000 18 O 3.820923 1.412304 0.000000 19 O 3.926242 1.408911 2.629068 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8596240 0.6779688 0.6406119 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6005678385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000437 0.000000 -0.000605 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396810104036E-02 A.U. after 12 cycles NFock= 11 Conv=0.84D-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=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.18D-07 Max=7.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-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 -0.000460169 0.000114885 -0.000812659 2 6 -0.000460365 -0.000114919 -0.000813052 3 6 -0.000254630 0.000018481 0.000024093 4 6 -0.000042651 -0.000013792 0.000447721 5 6 -0.000042611 0.000013731 0.000447626 6 6 -0.000254437 -0.000018595 0.000024089 7 6 -0.002746360 0.000799407 -0.004215165 8 6 -0.002747486 -0.000798429 -0.004216969 9 1 -0.000012998 0.000002298 0.000026944 10 1 0.000018547 0.000001616 0.000080860 11 1 0.000018544 -0.000001618 0.000080831 12 1 -0.000012976 -0.000002315 0.000026932 13 1 -0.000124030 0.000013202 -0.000121402 14 1 -0.000124065 -0.000013171 -0.000121437 15 1 -0.000410687 0.000047057 -0.000673384 16 1 -0.000410848 -0.000046862 -0.000673596 17 16 0.006430841 0.000000469 0.007726103 18 8 0.000778577 -0.000000185 0.000140080 19 8 0.000857803 -0.000001258 0.002622386 ------------------------------------------------------------------- Cartesian Forces: Max 0.007726103 RMS 0.001700558 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 = 0.000000146 at pt 33 Maximum DWI gradient std dev = 0.005330768 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.44257 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699336 0.743419 -0.686268 2 6 0 -0.699200 -0.743036 -0.686583 3 6 0 -1.855065 -1.415846 -0.072664 4 6 0 -2.896324 -0.728759 0.436136 5 6 0 -2.896489 0.728260 0.436385 6 6 0 -1.855375 1.415756 -0.072157 7 6 0 0.325260 1.478466 -1.162775 8 6 0 0.325491 -1.477694 -1.163490 9 1 0 -1.834591 -2.506095 -0.064838 10 1 0 -3.760932 -1.230134 0.869691 11 1 0 -3.761221 1.229290 0.870092 12 1 0 -1.835148 2.506007 -0.063957 13 1 0 1.141985 1.096509 -1.762070 14 1 0 1.142072 -1.095333 -1.762727 15 1 0 0.364829 2.555928 -1.065568 16 1 0 0.365269 -2.555190 -1.066740 17 16 0 1.861241 -0.000055 0.457268 18 8 0 3.104509 0.000085 -0.210639 19 8 0 1.381071 -0.000460 1.780824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486455 0.000000 3 C 2.524806 1.471595 0.000000 4 C 2.872953 2.467398 1.347288 0.000000 5 C 2.467400 2.872951 2.437393 1.457019 0.000000 6 C 1.471596 2.524805 2.831601 2.437393 1.347288 7 C 1.348017 2.492257 3.784071 4.219830 3.674206 8 C 2.492259 1.348019 2.438964 3.674207 4.219832 9 H 3.497759 2.187249 1.090470 2.130064 3.440916 10 H 3.960971 3.468927 2.134210 1.089447 2.184107 11 H 3.468929 3.960969 3.393960 2.184107 1.089447 12 H 2.187249 3.497759 3.921913 3.440916 2.130064 13 H 2.161593 2.816125 4.260085 4.946883 4.612818 14 H 2.816124 2.161593 3.455701 4.612810 4.946874 15 H 2.135768 3.486968 4.657120 4.866149 4.028949 16 H 3.486971 2.135771 2.686294 4.028954 4.866158 17 S 2.901203 2.901081 4.012009 4.813094 4.813198 18 O 3.904869 3.904735 5.159580 6.079435 6.079545 19 O 3.311797 3.311654 3.988899 4.542545 4.542695 6 7 8 9 10 6 C 0.000000 7 C 2.438965 0.000000 8 C 3.784076 2.956160 0.000000 9 H 3.921913 4.663383 2.632603 0.000000 10 H 3.393960 5.307014 4.570991 2.492431 0.000000 11 H 2.134210 4.570992 5.307017 4.305705 2.459424 12 H 1.090470 2.632604 4.663390 5.012102 4.305705 13 H 3.455704 1.082629 2.766131 4.971856 6.031420 14 H 4.260080 2.766146 1.082631 3.705887 5.566619 15 H 2.686292 1.082562 4.035002 5.609187 5.924644 16 H 4.657130 4.034997 1.082562 2.417768 4.746691 17 S 4.012236 2.677648 2.677461 4.495776 5.769923 18 O 5.159820 3.288829 3.288571 5.540479 7.057963 19 O 3.989209 3.459298 3.459112 4.474947 5.364929 11 12 13 14 15 11 H 0.000000 12 H 2.492431 0.000000 13 H 5.566627 3.705887 0.000000 14 H 6.031408 4.971851 2.191842 0.000000 15 H 4.746687 2.417771 1.794155 3.797610 0.000000 16 H 5.924654 5.609200 3.797588 1.794158 5.111118 17 S 5.770077 4.496144 2.577837 2.577831 3.330364 18 O 7.058128 5.540882 2.731407 2.731314 3.843056 19 O 5.365155 4.475451 3.716531 3.716534 3.958512 16 17 18 19 16 H 0.000000 17 S 3.330052 0.000000 18 O 3.842626 1.411317 0.000000 19 O 3.958171 1.407965 2.633660 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8463953 0.6751725 0.6393461 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2902648899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000431 0.000000 -0.000617 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.468896284991E-02 A.U. after 12 cycles NFock= 11 Conv=0.69D-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=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.77D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.65D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.91D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-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 -0.000534649 0.000088689 -0.000869946 2 6 -0.000534819 -0.000088627 -0.000870269 3 6 -0.000255581 0.000014940 -0.000011527 4 6 -0.000023720 -0.000009755 0.000466410 5 6 -0.000023710 0.000009663 0.000466333 6 6 -0.000255451 -0.000015012 -0.000011501 7 6 -0.002474801 0.000523346 -0.003884228 8 6 -0.002475757 -0.000522331 -0.003885620 9 1 -0.000012679 0.000002140 0.000021110 10 1 0.000021796 0.000001352 0.000084589 11 1 0.000021790 -0.000001363 0.000084563 12 1 -0.000012667 -0.000002150 0.000021104 13 1 -0.000128241 -0.000007105 -0.000143118 14 1 -0.000128276 0.000007144 -0.000143136 15 1 -0.000352602 0.000020847 -0.000600624 16 1 -0.000352744 -0.000020657 -0.000600792 17 16 0.005757855 0.000000347 0.007057104 18 8 0.000729033 -0.000000244 0.000287452 19 8 0.001035221 -0.000001225 0.002532095 ------------------------------------------------------------------- Cartesian Forces: Max 0.007057104 RMS 0.001554676 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 = 0.000000077 at pt 33 Maximum DWI gradient std dev = 0.004994395 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.68682 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701633 0.743676 -0.689827 2 6 0 -0.701498 -0.743293 -0.690143 3 6 0 -1.856149 -1.415797 -0.072750 4 6 0 -2.896345 -0.728836 0.438023 5 6 0 -2.896510 0.728336 0.438271 6 6 0 -1.856458 1.415707 -0.072242 7 6 0 0.315872 1.480052 -1.177703 8 6 0 0.316100 -1.479276 -1.178422 9 1 0 -1.835221 -2.506032 -0.063979 10 1 0 -3.759859 -1.230103 0.873823 11 1 0 -3.760149 1.229257 0.874223 12 1 0 -1.835778 2.505943 -0.063099 13 1 0 1.136590 1.095039 -1.769166 14 1 0 1.136676 -1.093860 -1.769822 15 1 0 0.349628 2.558560 -1.092207 16 1 0 0.350062 -2.557815 -1.093388 17 16 0 1.869352 -0.000055 0.467362 18 8 0 3.106679 0.000084 -0.209602 19 8 0 1.384422 -0.000464 1.788273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486969 0.000000 3 C 2.525275 1.471956 0.000000 4 C 2.873517 2.467857 1.347150 0.000000 5 C 2.467859 2.873515 2.437376 1.457172 0.000000 6 C 1.471956 2.525275 2.831504 2.437376 1.347150 7 C 1.347438 2.493195 3.784777 4.219964 3.673670 8 C 2.493196 1.347440 2.438278 3.673670 4.219966 9 H 3.498187 2.187386 1.090471 2.129886 3.440890 10 H 3.961509 3.469372 2.134150 1.089425 2.184161 11 H 3.469374 3.961507 3.393860 2.184161 1.089425 12 H 2.187386 3.498186 3.921805 3.440890 2.129886 13 H 2.160438 2.814662 4.258944 4.945985 4.612282 14 H 2.814660 2.160437 3.455531 4.612275 4.945975 15 H 2.135618 3.488374 4.658354 4.866716 4.028585 16 H 3.488376 2.135621 2.685753 4.028590 4.866723 17 S 2.915851 2.915732 4.021865 4.821188 4.821291 18 O 3.909832 3.909699 5.162665 6.081697 6.081807 19 O 3.323605 3.323463 3.995982 4.547380 4.547531 6 7 8 9 10 6 C 0.000000 7 C 2.438278 0.000000 8 C 3.784781 2.959329 0.000000 9 H 3.921805 4.664381 2.631423 0.000000 10 H 3.393860 5.307098 4.570256 2.492328 0.000000 11 H 2.134150 4.570256 5.307099 4.305572 2.459360 12 H 1.090471 2.631424 4.664386 5.011975 4.305572 13 H 3.455534 1.082424 2.765733 4.970616 6.030496 14 H 4.258938 2.765746 1.082426 3.706251 5.566280 15 H 2.685751 1.082418 4.038896 5.610785 5.925127 16 H 4.658363 4.038892 1.082418 2.416159 4.745965 17 S 4.022091 2.703748 2.703571 4.504010 5.776352 18 O 5.162904 3.303956 3.303703 5.542941 7.059498 19 O 3.996293 3.482921 3.482740 4.480492 5.367668 11 12 13 14 15 11 H 0.000000 12 H 2.492328 0.000000 13 H 5.566288 3.706250 0.000000 14 H 6.030484 4.970611 2.188899 0.000000 15 H 4.745962 2.416160 1.794290 3.797208 0.000000 16 H 5.925136 5.610796 3.797189 1.794293 5.116376 17 S 5.776506 4.504376 2.595809 2.595808 3.359811 18 O 7.059664 5.543345 2.740878 2.740787 3.863434 19 O 5.367896 4.480998 3.730538 3.730541 3.989558 16 17 18 19 16 H 0.000000 17 S 3.359512 0.000000 18 O 3.863012 1.410411 0.000000 19 O 3.989225 1.407111 2.637741 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8333838 0.6722993 0.6381045 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9808301105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000420 0.000000 -0.000622 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.534681819238E-02 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.72D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-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 -0.000595141 0.000068362 -0.000918360 2 6 -0.000595279 -0.000068209 -0.000918628 3 6 -0.000257904 0.000008916 -0.000049724 4 6 -0.000001211 -0.000007494 0.000482399 5 6 -0.000001220 0.000007375 0.000482340 6 6 -0.000257823 -0.000008948 -0.000049672 7 6 -0.002214547 0.000298854 -0.003547506 8 6 -0.002215348 -0.000297837 -0.003548540 9 1 -0.000013042 0.000001710 0.000014569 10 1 0.000025230 0.000001291 0.000087914 11 1 0.000025222 -0.000001308 0.000087893 12 1 -0.000013037 -0.000001716 0.000014569 13 1 -0.000128811 -0.000023793 -0.000156760 14 1 -0.000128844 0.000023838 -0.000156764 15 1 -0.000298176 0.000001574 -0.000529089 16 1 -0.000298297 -0.000001395 -0.000529219 17 16 0.005094742 0.000000276 0.006386256 18 8 0.000683495 -0.000000300 0.000417315 19 8 0.001189993 -0.000001195 0.002431006 ------------------------------------------------------------------- Cartesian Forces: Max 0.006386256 RMS 0.001412490 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 = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.004631335 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.93106 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704398 0.743873 -0.693925 2 6 0 -0.704264 -0.743488 -0.694242 3 6 0 -1.857342 -1.415776 -0.073023 4 6 0 -2.896271 -0.728903 0.440165 5 6 0 -2.896437 0.728402 0.440413 6 6 0 -1.857651 1.415686 -0.072515 7 6 0 0.306681 1.480945 -1.192649 8 6 0 0.306905 -1.480165 -1.193372 9 1 0 -1.835953 -2.505989 -0.063393 10 1 0 -3.758515 -1.230070 0.878538 11 1 0 -3.758805 1.229224 0.878937 12 1 0 -1.836510 2.505900 -0.062512 13 1 0 1.130510 1.092817 -1.777399 14 1 0 1.130595 -1.091635 -1.778056 15 1 0 0.335566 2.560247 -1.117938 16 1 0 0.335994 -2.559494 -1.119125 17 16 0 1.877202 -0.000054 0.477373 18 8 0 3.108918 0.000083 -0.208065 19 8 0 1.388577 -0.000468 1.796114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487360 0.000000 3 C 2.525645 1.472235 0.000000 4 C 2.873941 2.468196 1.347045 0.000000 5 C 2.468197 2.873939 2.437382 1.457304 0.000000 6 C 1.472235 2.525644 2.831462 2.437382 1.347045 7 C 1.346953 2.493696 3.785175 4.220001 3.673306 8 C 2.493696 1.346954 2.437887 3.673306 4.220002 9 H 3.498512 2.187488 1.090465 2.129761 3.440891 10 H 3.961909 3.469705 2.134107 1.089405 2.184203 11 H 3.469706 3.961906 3.393790 2.184203 1.089405 12 H 2.187487 3.498512 3.921746 3.440890 2.129761 13 H 2.159298 2.812763 4.257370 4.944817 4.611702 14 H 2.812761 2.159297 3.455426 4.611695 4.944808 15 H 2.135539 3.489330 4.659340 4.867336 4.028642 16 H 3.489332 2.135542 2.685730 4.028646 4.867343 17 S 2.930874 2.930757 4.031628 4.828938 4.829041 18 O 3.915439 3.915305 5.165910 6.083906 6.084016 19 O 3.336897 3.336755 4.004093 4.552926 4.553078 6 7 8 9 10 6 C 0.000000 7 C 2.437887 0.000000 8 C 3.785178 2.961109 0.000000 9 H 3.921745 4.664948 2.630781 0.000000 10 H 3.393790 5.307093 4.569792 2.492277 0.000000 11 H 2.134107 4.569792 5.307094 4.305480 2.459294 12 H 1.090465 2.630781 4.664953 5.011889 4.305479 13 H 3.455428 1.082253 2.763991 4.968815 6.029293 14 H 4.257363 2.764001 1.082254 3.706868 5.565972 15 H 2.685727 1.082271 4.041217 5.611979 5.925700 16 H 4.659348 4.041214 1.082271 2.415531 4.745843 17 S 4.031851 2.729261 2.729093 4.512167 5.782315 18 O 5.166150 3.318868 3.318620 5.545545 7.060851 19 O 4.004406 3.506820 3.506643 4.486981 5.370887 11 12 13 14 15 11 H 0.000000 12 H 2.492277 0.000000 13 H 5.565979 3.706865 0.000000 14 H 6.029280 4.968809 2.184452 0.000000 15 H 4.745840 2.415531 1.794485 3.795270 0.000000 16 H 5.925707 5.611989 3.795254 1.794488 5.119741 17 S 5.782469 4.512531 2.614558 2.614561 3.387743 18 O 7.061017 5.545950 2.751540 2.751451 3.882498 19 O 5.371117 4.487489 3.745913 3.745917 4.019676 16 17 18 19 16 H 0.000000 17 S 3.387455 0.000000 18 O 3.882083 1.409592 0.000000 19 O 4.019348 1.406354 2.641270 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8205700 0.6693594 0.6368841 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6720287277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000406 0.000000 -0.000621 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594501889668E-02 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.85D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000639418 0.000052779 -0.000954522 2 6 -0.000639528 -0.000052553 -0.000954737 3 6 -0.000261162 0.000002618 -0.000089936 4 6 0.000023504 -0.000006439 0.000495200 5 6 0.000023479 0.000006301 0.000495163 6 6 -0.000261120 -0.000002611 -0.000089861 7 6 -0.001972750 0.000128184 -0.003216192 8 6 -0.001973407 -0.000127191 -0.003216929 9 1 -0.000014066 0.000001180 0.000007370 10 1 0.000028756 0.000001358 0.000090634 11 1 0.000028746 -0.000001379 0.000090618 12 1 -0.000014066 -0.000001182 0.000007376 13 1 -0.000126345 -0.000035837 -0.000163261 14 1 -0.000126374 0.000035887 -0.000163253 15 1 -0.000249672 -0.000011317 -0.000461631 16 1 -0.000249773 0.000011480 -0.000461727 17 16 0.004462443 0.000000242 0.005736329 18 8 0.000642148 -0.000000353 0.000526360 19 8 0.001318605 -0.000001168 0.002323000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005736329 RMS 0.001278036 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 = 0.000000008 at pt 18 Maximum DWI gradient std dev = 0.004244654 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.17529 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707617 0.744020 -0.698582 2 6 0 -0.707484 -0.743634 -0.698900 3 6 0 -1.858663 -1.415785 -0.073527 4 6 0 -2.896076 -0.728961 0.442582 5 6 0 -2.896242 0.728460 0.442830 6 6 0 -1.858972 1.415695 -0.073019 7 6 0 0.297691 1.481243 -1.207539 8 6 0 0.297912 -1.480458 -1.208265 9 1 0 -1.836836 -2.505973 -0.063174 10 1 0 -3.756859 -1.230034 0.883882 11 1 0 -3.757149 1.229187 0.884280 12 1 0 -1.837393 2.505884 -0.062293 13 1 0 1.123855 1.089952 -1.786601 14 1 0 1.123939 -1.088768 -1.787257 15 1 0 0.322625 2.561127 -1.142623 16 1 0 0.323049 -2.560366 -1.143815 17 16 0 1.884741 -0.000054 0.487252 18 8 0 3.111234 0.000082 -0.206013 19 8 0 1.393573 -0.000472 1.804346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487654 0.000000 3 C 2.525937 1.472444 0.000000 4 C 2.874244 2.468427 1.346968 0.000000 5 C 2.468428 2.874242 2.437413 1.457421 0.000000 6 C 1.472444 2.525936 2.831481 2.437413 1.346968 7 C 1.346544 2.493825 3.785315 4.219958 3.673092 8 C 2.493826 1.346545 2.437750 3.673092 4.219958 9 H 3.498761 2.187561 1.090455 2.129683 3.440921 10 H 3.962190 3.469938 2.134077 1.089388 2.184236 11 H 3.469939 3.962188 3.393747 2.184236 1.089388 12 H 2.187561 3.498761 3.921743 3.440920 2.129683 13 H 2.158182 2.810504 4.255439 4.943435 4.611097 14 H 2.810502 2.158181 3.455390 4.611091 4.943425 15 H 2.135521 3.489908 4.660130 4.868017 4.029073 16 H 3.489910 2.135524 2.686158 4.029077 4.868022 17 S 2.946212 2.946098 4.041267 4.836270 4.836372 18 O 3.921695 3.921563 5.169343 6.086046 6.086156 19 O 3.351704 3.351562 4.013298 4.559187 4.559340 6 7 8 9 10 6 C 0.000000 7 C 2.437750 0.000000 8 C 3.785318 2.961700 0.000000 9 H 3.921743 4.665154 2.630601 0.000000 10 H 3.393747 5.307017 4.569568 2.492273 0.000000 11 H 2.134077 4.569569 5.307017 4.305426 2.459221 12 H 1.090455 2.630601 4.665158 5.011857 4.305425 13 H 3.455391 1.082113 2.761098 4.966545 6.027867 14 H 4.255432 2.761107 1.082115 3.707710 5.565709 15 H 2.686155 1.082121 4.042193 5.612841 5.926366 16 H 4.660137 4.042190 1.082121 2.415749 4.746259 17 S 4.041489 2.754139 2.753978 4.520258 5.787729 18 O 5.169583 3.333604 3.333359 5.548343 7.061993 19 O 4.013612 3.530990 3.530815 4.494520 5.374572 11 12 13 14 15 11 H 0.000000 12 H 2.492272 0.000000 13 H 5.565716 3.707707 0.000000 14 H 6.027855 4.966539 2.178721 0.000000 15 H 4.746257 2.415748 1.794724 3.792017 0.000000 16 H 5.926372 5.612850 3.792003 1.794726 5.121493 17 S 5.787882 4.520620 2.633907 2.633915 3.414139 18 O 7.062161 5.548748 2.763286 2.763199 3.900325 19 O 5.374804 4.495031 3.762536 3.762539 4.048870 16 17 18 19 16 H 0.000000 17 S 3.413862 0.000000 18 O 3.899915 1.408866 0.000000 19 O 4.048547 1.405697 2.644221 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079314 0.6663654 0.6356811 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3635834599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000391 0.000000 -0.000615 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648806741992E-02 A.U. after 12 cycles NFock= 11 Conv=0.48D-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=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.41D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.68D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-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 -0.000666784 0.000040931 -0.000976431 2 6 -0.000666865 -0.000040646 -0.000976599 3 6 -0.000264712 -0.000002408 -0.000130670 4 6 0.000048949 -0.000006169 0.000503997 5 6 0.000048916 0.000006021 0.000503983 6 6 -0.000264701 0.000002447 -0.000130577 7 6 -0.001753700 0.000008590 -0.002898850 8 6 -0.001754224 -0.000007638 -0.002899347 9 1 -0.000015635 0.000000677 -0.000000249 10 1 0.000032237 0.000001493 0.000092517 11 1 0.000032226 -0.000001517 0.000092506 12 1 -0.000015639 -0.000000675 -0.000000241 13 1 -0.000121581 -0.000042956 -0.000163868 14 1 -0.000121605 0.000043010 -0.000163852 15 1 -0.000208250 -0.000018841 -0.000400033 16 1 -0.000208331 0.000018988 -0.000400099 17 16 0.003876013 0.000000238 0.005124224 18 8 0.000604416 -0.000000401 0.000612795 19 8 0.001419269 -0.000001143 0.002210796 ------------------------------------------------------------------- Cartesian Forces: Max 0.005124224 RMS 0.001153846 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 68 Maximum DWI gradient std dev = 0.003854076 at pt 47 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.41953 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711261 0.744129 -0.703793 2 6 0 -0.711128 -0.743742 -0.704112 3 6 0 -1.860123 -1.415824 -0.074304 4 6 0 -2.895736 -0.729014 0.445283 5 6 0 -2.895902 0.728511 0.445531 6 6 0 -1.860432 1.415734 -0.073795 7 6 0 0.288900 1.481068 -1.222296 8 6 0 0.289119 -1.480278 -1.223024 9 1 0 -1.837919 -2.505985 -0.063421 10 1 0 -3.754857 -1.229995 0.889878 11 1 0 -3.755148 1.229145 0.890276 12 1 0 -1.838476 2.505896 -0.062539 13 1 0 1.116742 1.086611 -1.796585 14 1 0 1.116825 -1.085423 -1.797239 15 1 0 0.310721 2.561364 -1.166170 16 1 0 0.311141 -2.560594 -1.167366 17 16 0 1.891930 -0.000053 0.496958 18 8 0 3.113633 0.000080 -0.203448 19 8 0 1.399425 -0.000477 1.812958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487871 0.000000 3 C 2.526170 1.472597 0.000000 4 C 2.874449 2.468570 1.346913 0.000000 5 C 2.468572 2.874447 2.437466 1.457525 0.000000 6 C 1.472597 2.526169 2.831558 2.437466 1.346913 7 C 1.346197 2.493661 3.785256 4.219857 3.673004 8 C 2.493662 1.346198 2.437817 3.673003 4.219856 9 H 3.498953 2.187612 1.090442 2.129644 3.440978 10 H 3.962377 3.470091 2.134057 1.089374 2.184260 11 H 3.470092 3.962375 3.393729 2.184260 1.089374 12 H 2.187611 3.498953 3.921797 3.440977 2.129644 13 H 2.157101 2.807988 4.253253 4.941908 4.610492 14 H 2.807986 2.157101 3.455414 4.610486 4.941898 15 H 2.135552 3.490185 4.660768 4.868751 4.029809 16 H 3.490187 2.135554 2.686944 4.029812 4.868755 17 S 2.961792 2.961680 4.050759 4.843119 4.843221 18 O 3.928583 3.928451 5.172979 6.088099 6.088210 19 O 3.368007 3.367865 4.023633 4.566149 4.566302 6 7 8 9 10 6 C 0.000000 7 C 2.437817 0.000000 8 C 3.785258 2.961346 0.000000 9 H 3.921797 4.665077 2.630788 0.000000 10 H 3.393729 5.306893 4.569545 2.492305 0.000000 11 H 2.134057 4.569546 5.306892 4.305404 2.459140 12 H 1.090442 2.630787 4.665080 5.011881 4.305403 13 H 3.455415 1.082001 2.757327 4.963932 6.026295 14 H 4.253246 2.757334 1.082003 3.708723 5.565499 15 H 2.686941 1.081973 4.042099 5.613442 5.927112 16 H 4.660773 4.042096 1.081973 2.416637 4.747114 17 S 4.050979 2.778355 2.778202 4.528298 5.792525 18 O 5.173220 3.348207 3.347966 5.551381 7.062903 19 O 4.023948 3.555420 3.555247 4.503195 5.378701 11 12 13 14 15 11 H 0.000000 12 H 2.492305 0.000000 13 H 5.565506 3.708720 0.000000 14 H 6.026282 4.963926 2.172034 0.000000 15 H 4.747111 2.416635 1.794990 3.787758 0.000000 16 H 5.927117 5.613450 3.787746 1.794992 5.121959 17 S 5.792678 4.528658 2.653694 2.653705 3.439052 18 O 7.063072 5.551788 2.776005 2.775919 3.917056 19 O 5.378935 4.503709 3.780274 3.780277 4.077194 16 17 18 19 16 H 0.000000 17 S 3.438784 0.000000 18 O 3.916651 1.408235 0.000000 19 O 4.076874 1.405140 2.646583 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7954441 0.6633314 0.6344907 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0552111191 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000375 0.000000 -0.000603 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.698097635438E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-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=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000678109 0.000031946 -0.000983561 2 6 -0.000678165 -0.000031619 -0.000983687 3 6 -0.000267827 -0.000005380 -0.000169724 4 6 0.000073652 -0.000006397 0.000507830 5 6 0.000073613 0.000006245 0.000507838 6 6 -0.000267840 0.000005449 -0.000169619 7 6 -0.001559211 -0.000066606 -0.002601649 8 6 -0.001559611 0.000067506 -0.002601956 9 1 -0.000017554 0.000000283 -0.000007890 10 1 0.000035508 0.000001653 0.000093345 11 1 0.000035497 -0.000001680 0.000093339 12 1 -0.000017560 -0.000000278 -0.000007877 13 1 -0.000115220 -0.000045560 -0.000160018 14 1 -0.000115238 0.000045615 -0.000159996 15 1 -0.000174094 -0.000022212 -0.000345171 16 1 -0.000174158 0.000022343 -0.000345214 17 16 0.003345254 0.000000257 0.004561478 18 8 0.000569305 -0.000000442 0.000676165 19 8 0.001491758 -0.000001123 0.002096368 ------------------------------------------------------------------- Cartesian Forces: Max 0.004561478 RMS 0.001041235 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.003483090 at pt 47 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66378 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715285 0.744210 -0.709534 2 6 0 -0.715152 -0.743820 -0.709853 3 6 0 -1.861730 -1.415885 -0.075386 4 6 0 -2.895234 -0.729061 0.448268 5 6 0 -2.895400 0.728558 0.448516 6 6 0 -1.862039 1.415796 -0.074877 7 6 0 0.280298 1.480552 -1.236856 8 6 0 0.280515 -1.479757 -1.237585 9 1 0 -1.839245 -2.506022 -0.064214 10 1 0 -3.752489 -1.229952 0.896522 11 1 0 -3.752781 1.229101 0.896920 12 1 0 -1.839802 2.505934 -0.063332 13 1 0 1.109285 1.082986 -1.807167 14 1 0 1.109366 -1.081795 -1.807819 15 1 0 0.299723 2.561127 -1.188533 16 1 0 0.300139 -2.560349 -1.189732 17 16 0 1.898744 -0.000053 0.506459 18 8 0 3.116113 0.000078 -0.200391 19 8 0 1.406126 -0.000482 1.821929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488030 0.000000 3 C 2.526359 1.472705 0.000000 4 C 2.874580 2.468647 1.346875 0.000000 5 C 2.468648 2.874578 2.437537 1.457620 0.000000 6 C 1.472705 2.526358 2.831681 2.437537 1.346874 7 C 1.345903 2.493288 3.785055 4.219720 3.673014 8 C 2.493288 1.345903 2.438032 3.673013 4.219719 9 H 3.499104 2.187644 1.090426 2.129634 3.441056 10 H 3.962492 3.470185 2.134045 1.089362 2.184279 11 H 3.470186 3.962489 3.393730 2.184279 1.089362 12 H 2.187644 3.499104 3.921899 3.441055 2.129633 13 H 2.156067 2.805333 4.250924 4.940311 4.609905 14 H 2.805330 2.156067 3.455482 4.609899 4.940302 15 H 2.135619 3.490241 4.661288 4.869518 4.030763 16 H 3.490242 2.135621 2.687981 4.030765 4.869522 17 S 2.977535 2.977424 4.060085 4.849439 4.849541 18 O 3.936060 3.935928 5.176823 6.090048 6.090160 19 O 3.385743 3.385601 4.035102 4.573780 4.573935 6 7 8 9 10 6 C 0.000000 7 C 2.438031 0.000000 8 C 3.785057 2.960309 0.000000 9 H 3.921898 4.664796 2.631235 0.000000 10 H 3.393729 5.306741 4.569676 2.492363 0.000000 11 H 2.134045 4.569677 5.306740 4.305408 2.459053 12 H 1.090426 2.631234 4.664798 5.011955 4.305407 13 H 3.455482 1.081912 2.752987 4.961118 6.024655 14 H 4.250917 2.752993 1.081913 3.709837 5.565344 15 H 2.687978 1.081830 4.041227 5.613847 5.927914 16 H 4.661293 4.041225 1.081830 2.417996 4.748285 17 S 4.060303 2.801911 2.801764 4.536310 5.796657 18 O 5.177065 3.362723 3.362484 5.554696 7.063560 19 O 4.035420 3.580100 3.579928 4.513059 5.383241 11 12 13 14 15 11 H 0.000000 12 H 2.492363 0.000000 13 H 5.565350 3.709832 0.000000 14 H 6.024643 4.961111 2.164781 0.000000 15 H 4.748283 2.417993 1.795271 3.782845 0.000000 16 H 5.927917 5.613853 3.782835 1.795273 5.121477 17 S 5.796810 4.536668 2.673778 2.673792 3.462587 18 O 7.063730 5.555105 2.789584 2.789499 3.932868 19 O 5.383478 4.513577 3.798994 3.798996 4.104735 16 17 18 19 16 H 0.000000 17 S 3.462329 0.000000 18 O 3.932466 1.407702 0.000000 19 O 4.104416 1.404683 2.648365 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7830865 0.6602716 0.6333081 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7466792109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000361 0.000000 -0.000589 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742882469433E-02 A.U. after 12 cycles NFock= 11 Conv=0.45D-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=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=4.15D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-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 -0.000675502 0.000025113 -0.000976647 2 6 -0.000675536 -0.000024756 -0.000976738 3 6 -0.000269800 -0.000006195 -0.000204651 4 6 0.000096244 -0.000006953 0.000505827 5 6 0.000096203 0.000006803 0.000505856 6 6 -0.000269830 0.000006287 -0.000204539 7 6 -0.001389084 -0.000106512 -0.002328606 8 6 -0.001389373 0.000107355 -0.002328764 9 1 -0.000019578 0.000000044 -0.000015060 10 1 0.000038396 0.000001815 0.000092968 11 1 0.000038387 -0.000001843 0.000092968 12 1 -0.000019585 -0.000000036 -0.000015046 13 1 -0.000107910 -0.000044550 -0.000153150 14 1 -0.000107922 0.000044605 -0.000153124 15 1 -0.000146663 -0.000022638 -0.000297246 16 1 -0.000146709 0.000022753 -0.000297270 17 16 0.002875410 0.000000291 0.004054855 18 8 0.000535685 -0.000000479 0.000717142 19 8 0.001537167 -0.000001103 0.001981224 ------------------------------------------------------------------- Cartesian Forces: Max 0.004054855 RMS 0.000940562 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.003156800 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.90802 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719638 0.744270 -0.715762 2 6 0 -0.719505 -0.743878 -0.716082 3 6 0 -1.863485 -1.415962 -0.076790 4 6 0 -2.894560 -0.729105 0.451521 5 6 0 -2.894726 0.728600 0.451769 6 6 0 -1.863794 1.415873 -0.076280 7 6 0 0.271868 1.479822 -1.251164 8 6 0 0.272083 -1.479021 -1.251895 9 1 0 -1.840844 -2.506078 -0.065607 10 1 0 -3.749748 -1.229909 0.903779 11 1 0 -3.750040 1.229055 0.904176 12 1 0 -1.841403 2.505991 -0.064724 13 1 0 1.101583 1.079271 -1.818183 14 1 0 1.101664 -1.078075 -1.818832 15 1 0 0.289478 2.560576 -1.209707 16 1 0 0.289891 -2.559790 -1.210907 17 16 0 1.905173 -0.000052 0.515738 18 8 0 3.118666 0.000076 -0.196881 19 8 0 1.413644 -0.000487 1.831230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488147 0.000000 3 C 2.526514 1.472780 0.000000 4 C 2.874659 2.468680 1.346848 0.000000 5 C 2.468681 2.874658 2.437618 1.457705 0.000000 6 C 1.472781 2.526513 2.831835 2.437618 1.346848 7 C 1.345651 2.492784 3.784766 4.219568 3.673096 8 C 2.492784 1.345652 2.438339 3.673095 4.219567 9 H 3.499224 2.187664 1.090409 2.129642 3.441147 10 H 3.962557 3.470238 2.134038 1.089353 2.184292 11 H 3.470239 3.962555 3.393744 2.184292 1.089353 12 H 2.187663 3.499224 3.922034 3.441147 2.129641 13 H 2.155088 2.802652 4.248561 4.938718 4.609354 14 H 2.802650 2.155087 3.455573 4.609348 4.938709 15 H 2.135711 3.490146 4.661716 4.870294 4.031847 16 H 3.490148 2.135713 2.689162 4.031849 4.870297 17 S 2.993366 2.993258 4.069235 4.855211 4.855312 18 O 3.944064 3.943931 5.180870 6.091881 6.091993 19 O 3.404809 3.404666 4.047676 4.582041 4.582198 6 7 8 9 10 6 C 0.000000 7 C 2.438339 0.000000 8 C 3.784766 2.958843 0.000000 9 H 3.922033 4.664386 2.631841 0.000000 10 H 3.393744 5.306582 4.569914 2.492435 0.000000 11 H 2.134038 4.569915 5.306580 4.305430 2.458963 12 H 1.090409 2.631839 4.664389 5.012069 4.305430 13 H 3.455574 1.081840 2.748384 4.958239 6.023023 14 H 4.248554 2.748390 1.081841 3.710976 5.565237 15 H 2.689160 1.081692 4.039855 5.614109 5.928738 16 H 4.661721 4.039853 1.081692 2.419635 4.749649 17 S 4.069453 2.824829 2.824687 4.544313 5.800108 18 O 5.181113 3.377191 3.376954 5.558308 7.063952 19 O 4.047996 3.605013 3.604841 4.524121 5.388159 11 12 13 14 15 11 H 0.000000 12 H 2.492435 0.000000 13 H 5.565243 3.710972 0.000000 14 H 6.023011 4.958233 2.157347 0.000000 15 H 4.749648 2.419632 1.795556 3.777627 0.000000 16 H 5.928741 5.614115 3.777618 1.795557 5.120366 17 S 5.800261 4.544669 2.694046 2.694064 3.484888 18 O 7.064124 5.558719 2.803909 2.803825 3.947947 19 O 5.388398 4.524643 3.818569 3.818570 4.131596 16 17 18 19 16 H 0.000000 17 S 3.484637 0.000000 18 O 3.947547 1.407263 0.000000 19 O 4.131277 1.404321 2.649591 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7708422 0.6571993 0.6321288 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4378635348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000348 0.000000 -0.000573 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783647523315E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-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=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.63D-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 -0.000661758 0.000019887 -0.000957314 2 6 -0.000661769 -0.000019514 -0.000957371 3 6 -0.000270031 -0.000005216 -0.000233289 4 6 0.000115578 -0.000007728 0.000497445 5 6 0.000115535 0.000007583 0.000497489 6 6 -0.000270072 0.000005328 -0.000233174 7 6 -0.001241735 -0.000120979 -0.002081865 8 6 -0.001241927 0.000121764 -0.002081912 9 1 -0.000021458 -0.000000028 -0.000021289 10 1 0.000040746 0.000001965 0.000091331 11 1 0.000040737 -0.000001992 0.000091334 12 1 -0.000021466 0.000000039 -0.000021272 13 1 -0.000100218 -0.000041072 -0.000144537 14 1 -0.000100225 0.000041125 -0.000144509 15 1 -0.000124986 -0.000021189 -0.000256007 16 1 -0.000125018 0.000021290 -0.000256016 17 16 0.002467911 0.000000336 0.003607038 18 8 0.000502532 -0.000000511 0.000737285 19 8 0.001557623 -0.000001086 0.001866634 ------------------------------------------------------------------- Cartesian Forces: Max 0.003607038 RMS 0.000851486 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002901326 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.15228 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724265 0.744314 -0.722423 2 6 0 -0.724132 -0.743919 -0.722743 3 6 0 -1.865383 -1.416045 -0.078516 4 6 0 -2.893714 -0.729143 0.455011 5 6 0 -2.893881 0.728638 0.455260 6 6 0 -1.865692 1.415958 -0.078005 7 6 0 0.263590 1.478986 -1.265188 8 6 0 0.263804 -1.478180 -1.265918 9 1 0 -1.842730 -2.506149 -0.067612 10 1 0 -3.746646 -1.229866 0.911583 11 1 0 -3.746939 1.229010 0.911980 12 1 0 -1.843289 2.506062 -0.066726 13 1 0 1.093718 1.075631 -1.829496 14 1 0 1.093799 -1.074431 -1.830143 15 1 0 0.279832 2.559845 -1.229724 16 1 0 0.280244 -2.559052 -1.230926 17 16 0 1.911226 -0.000051 0.524792 18 8 0 3.121277 0.000073 -0.192971 19 8 0 1.421930 -0.000493 1.840826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488233 0.000000 3 C 2.526642 1.472832 0.000000 4 C 2.874706 2.468686 1.346830 0.000000 5 C 2.468687 2.874705 2.437702 1.457781 0.000000 6 C 1.472832 2.526641 2.832003 2.437702 1.346830 7 C 1.345435 2.492217 3.784431 4.219418 3.673226 8 C 2.492217 1.345435 2.438693 3.673224 4.219416 9 H 3.499321 2.187673 1.090393 2.129660 3.441244 10 H 3.962593 3.470267 2.134036 1.089345 2.184302 11 H 3.470268 3.962591 3.393767 2.184302 1.089345 12 H 2.187672 3.499321 3.922187 3.441243 2.129660 13 H 2.154169 2.800044 4.246253 4.937186 4.608846 14 H 2.800041 2.154169 3.455670 4.608841 4.937177 15 H 2.135818 3.489962 4.662074 4.871055 4.032983 16 H 3.489963 2.135820 2.690395 4.032984 4.871057 17 S 3.009226 3.009119 4.078210 4.860442 4.860543 18 O 3.952520 3.952386 5.185101 6.093584 6.093697 19 O 3.425074 3.424931 4.061291 4.590882 4.591040 6 7 8 9 10 6 C 0.000000 7 C 2.438692 0.000000 8 C 3.784432 2.957165 0.000000 9 H 3.922187 4.663911 2.632517 0.000000 10 H 3.393767 5.306430 4.570216 2.492511 0.000000 11 H 2.134036 4.570218 5.306428 4.305464 2.458877 12 H 1.090393 2.632515 4.663913 5.012211 4.305464 13 H 3.455670 1.081782 2.743779 4.955412 6.021458 14 H 4.246246 2.743785 1.081783 3.712079 5.565170 15 H 2.690393 1.081563 4.038219 5.614274 5.929556 16 H 4.662078 4.038217 1.081563 2.421387 4.751096 17 S 4.078426 2.847153 2.847017 4.552324 5.802893 18 O 5.185346 3.391638 3.391401 5.562215 7.064075 19 O 4.061613 3.630141 3.629968 4.536347 5.393424 11 12 13 14 15 11 H 0.000000 12 H 2.492511 0.000000 13 H 5.565175 3.712075 0.000000 14 H 6.021446 4.955406 2.150061 0.000000 15 H 4.751095 2.421384 1.795836 3.772400 0.000000 16 H 5.929558 5.614279 3.772392 1.795838 5.118897 17 S 5.803045 4.552679 2.714422 2.714442 3.506115 18 O 7.064248 5.562629 2.818872 2.818787 3.962462 19 O 5.393666 4.536874 3.838884 3.838883 4.157883 16 17 18 19 16 H 0.000000 17 S 3.505871 0.000000 18 O 3.962063 1.406914 0.000000 19 O 4.157563 1.404050 2.650304 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7587024 0.6541257 0.6309485 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1287803830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000337 0.000000 -0.000556 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.820840727408E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-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=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.07D-08 Max=4.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000639806 0.000015875 -0.000927654 2 6 -0.000639800 -0.000015495 -0.000927686 3 6 -0.000268087 -0.000003031 -0.000254177 4 6 0.000130821 -0.000008634 0.000482621 5 6 0.000130780 0.000008498 0.000482680 6 6 -0.000268136 0.000003156 -0.000254063 7 6 -0.001114830 -0.000119120 -0.001862005 8 6 -0.001114937 0.000119847 -0.001861966 9 1 -0.000022988 0.000000054 -0.000026225 10 1 0.000042431 0.000002096 0.000088476 11 1 0.000042423 -0.000002124 0.000088483 12 1 -0.000022997 -0.000000042 -0.000026208 13 1 -0.000092596 -0.000036235 -0.000135197 14 1 -0.000092598 0.000036287 -0.000135167 15 1 -0.000107951 -0.000018738 -0.000220944 16 1 -0.000107971 0.000018827 -0.000220943 17 16 0.002121185 0.000000386 0.003217412 18 8 0.000469080 -0.000000536 0.000738805 19 8 0.001555975 -0.000001070 0.001753758 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217412 RMS 0.000773185 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 45 Maximum DWI gradient std dev = 0.002745939 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.39654 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729115 0.744347 -0.729451 2 6 0 -0.728982 -0.743950 -0.729771 3 6 0 -1.867411 -1.416129 -0.080544 4 6 0 -2.892707 -0.729177 0.458697 5 6 0 -2.892874 0.728671 0.458947 6 6 0 -1.867721 1.416042 -0.080032 7 6 0 0.255444 1.478126 -1.278910 8 6 0 0.255657 -1.477314 -1.279640 9 1 0 -1.844895 -2.506226 -0.070198 10 1 0 -3.743210 -1.229827 0.919843 11 1 0 -3.743503 1.228968 0.920242 12 1 0 -1.845455 2.506141 -0.069311 13 1 0 1.085747 1.072186 -1.841008 14 1 0 1.085828 -1.070981 -1.841652 15 1 0 0.270650 2.559038 -1.248653 16 1 0 0.271060 -2.558238 -1.249853 17 16 0 1.916929 -0.000050 0.533633 18 8 0 3.123927 0.000070 -0.188731 19 8 0 1.430917 -0.000499 1.850680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488297 0.000000 3 C 2.526748 1.472869 0.000000 4 C 2.874735 2.468681 1.346818 0.000000 5 C 2.468682 2.874734 2.437785 1.457849 0.000000 6 C 1.472869 2.526747 2.832172 2.437785 1.346818 7 C 1.345248 2.491639 3.784085 4.219280 3.673382 8 C 2.491639 1.345248 2.439055 3.673380 4.219278 9 H 3.499401 2.187674 1.090378 2.129682 3.441339 10 H 3.962613 3.470285 2.134035 1.089339 2.184310 11 H 3.470285 3.962611 3.393794 2.184310 1.089339 12 H 2.187673 3.499401 3.922348 3.441339 2.129681 13 H 2.153314 2.797577 4.244065 4.935753 4.608386 14 H 2.797575 2.153314 3.455755 4.608381 4.935744 15 H 2.135932 3.489732 4.662375 4.871780 4.034108 16 H 3.489733 2.135933 2.691608 4.034109 4.871781 17 S 3.025072 3.024966 4.087018 4.865166 4.865267 18 O 3.961346 3.961212 5.189487 6.095150 6.095264 19 O 3.446391 3.446246 4.075856 4.600251 4.600411 6 7 8 9 10 6 C 0.000000 7 C 2.439055 0.000000 8 C 3.784086 2.955440 0.000000 9 H 3.922347 4.663418 2.633197 0.000000 10 H 3.393794 5.306294 4.570548 2.492584 0.000000 11 H 2.134035 4.570550 5.306291 4.305504 2.458795 12 H 1.090378 2.633196 4.663420 5.012367 4.305503 13 H 3.455755 1.081733 2.739368 4.952723 6.019999 14 H 4.244059 2.739373 1.081734 3.713100 5.565132 15 H 2.691606 1.081443 4.036500 5.614374 5.930341 16 H 4.662378 4.036498 1.081443 2.423130 4.752539 17 S 4.087233 2.868946 2.868814 4.560356 5.805056 18 O 5.189734 3.406074 3.405836 5.566396 7.063933 19 O 4.076180 3.655462 3.655287 4.549657 5.399008 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 5.565136 3.713096 0.000000 14 H 6.019989 4.952718 2.143167 0.000000 15 H 4.752538 2.423127 1.796107 3.767387 0.000000 16 H 5.930343 5.614378 3.767380 1.796108 5.117276 17 S 5.805208 4.560709 2.734863 2.734886 3.526430 18 O 7.064107 5.566813 2.834366 2.834280 3.976549 19 O 5.399252 4.550189 3.859839 3.859836 4.183696 16 17 18 19 16 H 0.000000 17 S 3.526192 0.000000 18 O 3.976150 1.406647 0.000000 19 O 4.183372 1.403859 2.650562 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7466654 0.6510592 0.6297636 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8195724137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000328 0.000000 -0.000540 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854862999762E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-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=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.86D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.40D-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 -0.000612303 0.000012798 -0.000889922 2 6 -0.000612284 -0.000012419 -0.000889936 3 6 -0.000263734 -0.000000249 -0.000266784 4 6 0.000141499 -0.000009566 0.000461827 5 6 0.000141458 0.000009440 0.000461892 6 6 -0.000263785 0.000000383 -0.000266674 7 6 -0.001005784 -0.000108304 -0.001668333 8 6 -0.001005818 0.000108977 -0.001668225 9 1 -0.000024027 0.000000256 -0.000029692 10 1 0.000043376 0.000002205 0.000084546 11 1 0.000043370 -0.000002232 0.000084554 12 1 -0.000024036 -0.000000243 -0.000029675 13 1 -0.000085373 -0.000030952 -0.000125850 14 1 -0.000085370 0.000031003 -0.000125819 15 1 -0.000094510 -0.000015929 -0.000191417 16 1 -0.000094519 0.000016007 -0.000191407 17 16 0.001831389 0.000000437 0.002882859 18 8 0.000434933 -0.000000556 0.000724335 19 8 0.001535518 -0.000001057 0.001643723 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882859 RMS 0.000704555 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002712656 at pt 71 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.64082 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734141 0.744373 -0.736779 2 6 0 -0.734007 -0.743972 -0.737099 3 6 0 -1.869552 -1.416209 -0.082840 4 6 0 -2.891557 -0.729208 0.462529 5 6 0 -2.891724 0.728700 0.462779 6 6 0 -1.869863 1.416123 -0.082327 7 6 0 0.247405 1.477298 -1.292335 8 6 0 0.247618 -1.476481 -1.293064 9 1 0 -1.847314 -2.506306 -0.073299 10 1 0 -3.739483 -1.229792 0.928455 11 1 0 -3.739777 1.228930 0.928854 12 1 0 -1.847875 2.506222 -0.072411 13 1 0 1.077703 1.069010 -1.852656 14 1 0 1.077784 -1.067800 -1.853296 15 1 0 0.261815 2.558228 -1.266584 16 1 0 0.262225 -2.557420 -1.267784 17 16 0 1.922321 -0.000048 0.542287 18 8 0 3.126589 0.000066 -0.184238 19 8 0 1.440530 -0.000505 1.860755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488345 0.000000 3 C 2.526837 1.472895 0.000000 4 C 2.874756 2.468672 1.346808 0.000000 5 C 2.468673 2.874754 2.437862 1.457908 0.000000 6 C 1.472895 2.526836 2.832332 2.437862 1.346808 7 C 1.345085 2.491083 3.783750 4.219158 3.673548 8 C 2.491083 1.345086 2.439403 3.673547 4.219156 9 H 3.499467 2.187671 1.090366 2.129702 3.441429 10 H 3.962626 3.470298 2.134036 1.089334 2.184317 11 H 3.470299 3.962624 3.393822 2.184317 1.089334 12 H 2.187670 3.499467 3.922504 3.441429 2.129702 13 H 2.152522 2.795293 4.242036 4.934439 4.607971 14 H 2.795292 2.152522 3.455820 4.607967 4.934432 15 H 2.136046 3.489490 4.662630 4.872455 4.035180 16 H 3.489491 2.136048 2.692755 4.035181 4.872456 17 S 3.040882 3.040778 4.095680 4.869441 4.869541 18 O 3.970457 3.970322 5.193991 6.096575 6.096690 19 O 3.468605 3.468458 4.091262 4.610100 4.610261 6 7 8 9 10 6 C 0.000000 7 C 2.439402 0.000000 8 C 3.783750 2.953779 0.000000 9 H 3.922504 4.662938 2.633839 0.000000 10 H 3.393821 5.306177 4.570884 2.492649 0.000000 11 H 2.134036 4.570885 5.306175 4.305544 2.458722 12 H 1.090366 2.633837 4.662940 5.012528 4.305544 13 H 3.455820 1.081690 2.735271 4.950224 6.018666 14 H 4.242031 2.735275 1.081691 3.714013 5.565109 15 H 2.692753 1.081333 4.034820 5.614433 5.931077 16 H 4.662633 4.034819 1.081333 2.424781 4.753917 17 S 4.095893 2.890283 2.890155 4.568416 5.806670 18 O 5.194241 3.420496 3.420257 5.570810 7.063539 19 O 4.091590 3.680955 3.680776 4.563937 5.404892 11 12 13 14 15 11 H 0.000000 12 H 2.492649 0.000000 13 H 5.565113 3.714009 0.000000 14 H 6.018657 4.950219 2.136810 0.000000 15 H 4.753917 2.424778 1.796364 3.762727 0.000000 16 H 5.931078 5.614437 3.762721 1.796365 5.115647 17 S 5.806821 4.568766 2.755362 2.755386 3.545994 18 O 7.063715 5.571231 2.850297 2.850209 3.990312 19 O 5.405139 4.564474 3.881356 3.881350 4.209125 16 17 18 19 16 H 0.000000 17 S 3.545761 0.000000 18 O 3.989910 1.406450 0.000000 19 O 4.208796 1.403738 2.650432 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7347343 0.6480050 0.6285712 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5104574648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000321 0.000000 -0.000525 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.886065782248E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.98D-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 -0.000581409 0.000010464 -0.000846352 2 6 -0.000581377 -0.000010091 -0.000846343 3 6 -0.000256969 0.000002625 -0.000271448 4 6 0.000147528 -0.000010438 0.000435976 5 6 0.000147491 0.000010323 0.000436049 6 6 -0.000257025 -0.000002487 -0.000271345 7 6 -0.000912105 -0.000093798 -0.001499201 8 6 -0.000912079 0.000094421 -0.001499045 9 1 -0.000024515 0.000000527 -0.000031689 10 1 0.000043561 0.000002290 0.000079740 11 1 0.000043557 -0.000002314 0.000079751 12 1 -0.000024523 -0.000000513 -0.000031673 13 1 -0.000078758 -0.000025846 -0.000116953 14 1 -0.000078751 0.000025894 -0.000116921 15 1 -0.000083788 -0.000013184 -0.000166730 16 1 -0.000083789 0.000013253 -0.000166713 17 16 0.001593131 0.000000489 0.002598526 18 8 0.000400027 -0.000000570 0.000696782 19 8 0.001499794 -0.000001046 0.001537589 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598526 RMS 0.000644393 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 45 Maximum DWI gradient std dev = 0.002804259 at pt 71 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 4.88510 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739303 0.744393 -0.744337 2 6 0 -0.739169 -0.743988 -0.744657 3 6 0 -1.871788 -1.416281 -0.085360 4 6 0 -2.890288 -0.729234 0.466450 5 6 0 -2.890456 0.728726 0.466700 6 6 0 -1.872099 1.416196 -0.084846 7 6 0 0.239451 1.476533 -1.305482 8 6 0 0.239665 -1.475711 -1.306209 9 1 0 -1.849952 -2.506383 -0.076826 10 1 0 -3.735517 -1.229760 0.937302 11 1 0 -3.735812 1.228896 0.937703 12 1 0 -1.850513 2.506301 -0.075935 13 1 0 1.069599 1.066133 -1.864407 14 1 0 1.069681 -1.064918 -1.865043 15 1 0 0.253236 2.557456 -1.283630 16 1 0 0.253647 -2.556641 -1.284828 17 16 0 1.927453 -0.000047 0.550790 18 8 0 3.129236 0.000062 -0.179575 19 8 0 1.450691 -0.000513 1.871016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488381 0.000000 3 C 2.526912 1.472915 0.000000 4 C 2.874773 2.468666 1.346800 0.000000 5 C 2.468667 2.874771 2.437931 1.457960 0.000000 6 C 1.472914 2.526911 2.832477 2.437931 1.346800 7 C 1.344943 2.490569 3.783438 4.219054 3.673712 8 C 2.490569 1.344944 2.439721 3.673711 4.219052 9 H 3.499522 2.187664 1.090355 2.129720 3.441511 10 H 3.962637 3.470312 2.134037 1.089330 2.184322 11 H 3.470313 3.962635 3.393848 2.184322 1.089330 12 H 2.187664 3.499522 3.922651 3.441511 2.129720 13 H 2.151789 2.793209 4.240182 4.933248 4.607596 14 H 2.793208 2.151789 3.455860 4.607591 4.933241 15 H 2.136158 3.489254 4.662849 4.873075 4.036175 16 H 3.489255 2.136159 2.693811 4.036176 4.873075 17 S 3.056653 3.056551 4.104222 4.873341 4.873440 18 O 3.979771 3.979634 5.198572 6.097860 6.097976 19 O 3.491565 3.491416 4.107393 4.620383 4.620546 6 7 8 9 10 6 C 0.000000 7 C 2.439721 0.000000 8 C 3.783438 2.952244 0.000000 9 H 3.922650 4.662491 2.634420 0.000000 10 H 3.393847 5.306079 4.571204 2.492705 0.000000 11 H 2.134037 4.571205 5.306077 4.305583 2.458656 12 H 1.090355 2.634418 4.662492 5.012684 4.305583 13 H 3.455860 1.081652 2.731546 4.947938 6.017461 14 H 4.240177 2.731550 1.081653 3.714808 5.565091 15 H 2.693809 1.081232 4.033253 5.614468 5.931754 16 H 4.662852 4.033252 1.081232 2.426298 4.755197 17 S 4.104433 2.911252 2.911127 4.576506 5.807824 18 O 5.198823 3.434894 3.434652 5.575405 7.062911 19 O 4.107724 3.706604 3.706421 4.579052 5.411065 11 12 13 14 15 11 H 0.000000 12 H 2.492705 0.000000 13 H 5.565095 3.714804 0.000000 14 H 6.017452 4.947934 2.131051 0.000000 15 H 4.755197 2.426295 1.796607 3.758486 0.000000 16 H 5.931754 5.614471 3.758481 1.796607 5.114097 17 S 5.807974 4.576854 2.775938 2.775963 3.564957 18 O 7.063089 5.575830 2.866579 2.866488 4.003821 19 O 5.411315 4.579594 3.903377 3.903366 4.234253 16 17 18 19 16 H 0.000000 17 S 3.564729 0.000000 18 O 4.003415 1.406313 0.000000 19 O 4.233918 1.403674 2.649988 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7229145 0.6449655 0.6273683 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2016652538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000316 0.000000 -0.000513 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.914753606287E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-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=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000548800 0.000008722 -0.000799001 2 6 -0.000548757 -0.000008359 -0.000798980 3 6 -0.000247989 0.000005250 -0.000269195 4 6 0.000149161 -0.000011151 0.000406294 5 6 0.000149126 0.000011048 0.000406369 6 6 -0.000248047 -0.000005111 -0.000269101 7 6 -0.000831534 -0.000078864 -0.001352348 8 6 -0.000831458 0.000079442 -0.001352150 9 1 -0.000024460 0.000000817 -0.000032364 10 1 0.000043024 0.000002345 0.000074307 11 1 0.000043020 -0.000002369 0.000074318 12 1 -0.000024468 -0.000000802 -0.000032347 13 1 -0.000072848 -0.000021268 -0.000108751 14 1 -0.000072838 0.000021315 -0.000108718 15 1 -0.000075115 -0.000010734 -0.000146188 16 1 -0.000075109 0.000010795 -0.000146166 17 16 0.001400080 0.000000543 0.002358549 18 8 0.000364620 -0.000000583 0.000659147 19 8 0.001452393 -0.000001036 0.001436324 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358549 RMS 0.000591533 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002996168 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.12939 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744566 0.744408 -0.752063 2 6 0 -0.744431 -0.744000 -0.752383 3 6 0 -1.874098 -1.416344 -0.088054 4 6 0 -2.888930 -0.729257 0.470404 5 6 0 -2.889098 0.728748 0.470656 6 6 0 -1.874409 1.416261 -0.087539 7 6 0 0.231558 1.475846 -1.318381 8 6 0 0.231772 -1.475018 -1.319106 9 1 0 -1.852762 -2.506456 -0.080673 10 1 0 -3.731372 -1.229733 0.946270 11 1 0 -3.731667 1.228865 0.946672 12 1 0 -1.853324 2.506375 -0.079781 13 1 0 1.061431 1.063555 -1.876254 14 1 0 1.061515 -1.062336 -1.876885 15 1 0 0.244839 2.556746 -1.299910 16 1 0 0.245251 -2.555923 -1.301106 17 16 0 1.932381 -0.000045 0.559184 18 8 0 3.131839 0.000058 -0.174822 19 8 0 1.461322 -0.000520 1.881436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488408 0.000000 3 C 2.526975 1.472931 0.000000 4 C 2.874789 2.468664 1.346792 0.000000 5 C 2.468664 2.874788 2.437992 1.458006 0.000000 6 C 1.472931 2.526974 2.832606 2.437992 1.346792 7 C 1.344818 2.490106 3.783154 4.218966 3.673867 8 C 2.490105 1.344818 2.440004 3.673865 4.218964 9 H 3.499568 2.187656 1.090345 2.129733 3.441584 10 H 3.962648 3.470327 2.134038 1.089327 2.184327 11 H 3.470328 3.962646 3.393871 2.184326 1.089326 12 H 2.187655 3.499568 3.922783 3.441584 2.129733 13 H 2.151112 2.791322 4.238501 4.932173 4.607250 14 H 2.791321 2.151112 3.455873 4.607247 4.932167 15 H 2.136264 3.489035 4.663039 4.873637 4.037083 16 H 3.489036 2.136266 2.694767 4.037083 4.873638 17 S 3.072398 3.072296 4.112676 4.876953 4.877052 18 O 3.989208 3.989069 5.203184 6.099006 6.099124 19 O 3.515135 3.514984 4.124133 4.631064 4.631229 6 7 8 9 10 6 C 0.000000 7 C 2.440004 0.000000 8 C 3.783154 2.950864 0.000000 9 H 3.922783 4.662085 2.634931 0.000000 10 H 3.393871 5.305998 4.571499 2.492751 0.000000 11 H 2.134038 4.571500 5.305995 4.305618 2.458598 12 H 1.090345 2.634929 4.662086 5.012831 4.305618 13 H 3.455873 1.081617 2.728205 4.945868 6.016375 14 H 4.238497 2.728208 1.081618 3.715490 5.565069 15 H 2.694766 1.081139 4.031830 5.614488 5.932369 16 H 4.663041 4.031829 1.081139 2.427665 4.756364 17 S 4.112886 2.931946 2.931824 4.584629 5.808620 18 O 5.203439 3.449248 3.449003 5.580118 7.062074 19 O 4.124468 3.732399 3.732211 4.594860 5.417524 11 12 13 14 15 11 H 0.000000 12 H 2.492751 0.000000 13 H 5.565072 3.715487 0.000000 14 H 6.016367 4.945864 2.125891 0.000000 15 H 4.756364 2.427662 1.796834 3.754678 0.000000 16 H 5.932369 5.614491 3.754673 1.796834 5.112669 17 S 5.808770 4.584974 2.796633 2.796660 3.583463 18 O 7.062254 5.580548 2.883138 2.883044 4.017119 19 O 5.417777 4.595408 3.925863 3.925847 4.259155 16 17 18 19 16 H 0.000000 17 S 3.583239 0.000000 18 O 4.016708 1.406223 0.000000 19 O 4.258812 1.403655 2.649306 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7112115 0.6419406 0.6261525 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8933882411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000314 0.000000 -0.000503 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941190211773E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000515717 0.000007454 -0.000749737 2 6 -0.000515668 -0.000007104 -0.000749700 3 6 -0.000237165 0.000007436 -0.000261451 4 6 0.000146910 -0.000011638 0.000374137 5 6 0.000146876 0.000011547 0.000374212 6 6 -0.000237224 -0.000007298 -0.000261363 7 6 -0.000762099 -0.000065217 -0.001225197 8 6 -0.000761983 0.000065753 -0.001224968 9 1 -0.000023923 0.000001081 -0.000031950 10 1 0.000041847 0.000002370 0.000068498 11 1 0.000041844 -0.000002391 0.000068509 12 1 -0.000023931 -0.000001067 -0.000031935 13 1 -0.000067659 -0.000017355 -0.000101337 14 1 -0.000067644 0.000017400 -0.000101302 15 1 -0.000067999 -0.000008668 -0.000129125 16 1 -0.000067987 0.000008723 -0.000129100 17 16 0.001245500 0.000000593 0.002156640 18 8 0.000329192 -0.000000593 0.000614425 19 8 0.001396829 -0.000001027 0.001340744 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156640 RMS 0.000544939 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.003247326 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.37368 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749903 0.744421 -0.759899 2 6 0 -0.749768 -0.744009 -0.760219 3 6 0 -1.876460 -1.416399 -0.090873 4 6 0 -2.887513 -0.729278 0.474339 5 6 0 -2.887681 0.728768 0.474591 6 6 0 -1.876772 1.416318 -0.090358 7 6 0 0.223703 1.475238 -1.331066 8 6 0 0.223919 -1.474405 -1.331788 9 1 0 -1.855697 -2.506521 -0.084738 10 1 0 -3.727106 -1.229709 0.955251 11 1 0 -3.727402 1.228839 0.955655 12 1 0 -1.856260 2.506442 -0.083844 13 1 0 1.053187 1.061259 -1.888203 14 1 0 1.053273 -1.060034 -1.888830 15 1 0 0.236566 2.556104 -1.315543 16 1 0 0.236979 -2.555275 -1.316734 17 16 0 1.937165 -0.000042 0.567514 18 8 0 3.134371 0.000053 -0.170056 19 8 0 1.472354 -0.000529 1.891990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488430 0.000000 3 C 2.527028 1.472945 0.000000 4 C 2.874806 2.468664 1.346785 0.000000 5 C 2.468665 2.874804 2.438044 1.458045 0.000000 6 C 1.472945 2.527027 2.832717 2.438044 1.346785 7 C 1.344706 2.489693 3.782899 4.218891 3.674007 8 C 2.489693 1.344706 2.440251 3.674005 4.218889 9 H 3.499606 2.187647 1.090337 2.129743 3.441647 10 H 3.962659 3.470343 2.134038 1.089323 2.184330 11 H 3.470344 3.962658 3.393890 2.184330 1.089323 12 H 2.187647 3.499606 3.922900 3.441647 2.129743 13 H 2.150486 2.789621 4.236982 4.931201 4.606928 14 H 2.789620 2.150486 3.455862 4.606925 4.931195 15 H 2.136365 3.488837 4.663204 4.874144 4.037902 16 H 3.488838 2.136367 2.695626 4.037903 4.874144 17 S 3.088136 3.088036 4.121077 4.880367 4.880465 18 O 3.998698 3.998556 5.207786 6.100021 6.100140 19 O 3.539194 3.539039 4.141376 4.642117 4.642284 6 7 8 9 10 6 C 0.000000 7 C 2.440251 0.000000 8 C 3.782899 2.949643 0.000000 9 H 3.922899 4.661721 2.635374 0.000000 10 H 3.393890 5.305928 4.571763 2.492789 0.000000 11 H 2.134038 4.571764 5.305926 4.305649 2.458548 12 H 1.090337 2.635373 4.661722 5.012963 4.305648 13 H 3.455861 1.081585 2.725229 4.944000 6.015394 14 H 4.236978 2.725232 1.081585 3.716070 5.565034 15 H 2.695624 1.081054 4.030561 5.614500 5.932923 16 H 4.663206 4.030561 1.081054 2.428885 4.757416 17 S 4.121285 2.952458 2.952339 4.592785 5.809164 18 O 5.208044 3.463539 3.463290 5.584887 7.061055 19 O 4.141715 3.758338 3.758143 4.611222 5.424274 11 12 13 14 15 11 H 0.000000 12 H 2.492789 0.000000 13 H 5.565037 3.716067 0.000000 14 H 6.015387 4.943997 2.121292 0.000000 15 H 4.757416 2.428882 1.797046 3.751283 0.000000 16 H 5.932924 5.614504 3.751278 1.797046 5.111379 17 S 5.809313 4.593126 2.817503 2.817530 3.601642 18 O 7.061237 5.585322 2.899916 2.899817 4.030237 19 O 5.424530 4.611778 3.948791 3.948769 4.283901 16 17 18 19 16 H 0.000000 17 S 3.601422 0.000000 18 O 4.029820 1.406169 0.000000 19 O 4.283549 1.403668 2.648459 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6996298 0.6389281 0.6249208 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5857598656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000313 0.000000 -0.000495 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965606287537E-02 A.U. after 11 cycles NFock= 10 Conv=0.69D-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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=3.90D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.99D-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 -0.000483090 0.000006563 -0.000700177 2 6 -0.000483024 -0.000006228 -0.000700122 3 6 -0.000225000 0.000009110 -0.000249792 4 6 0.000141477 -0.000011864 0.000340862 5 6 0.000141439 0.000011789 0.000340926 6 6 -0.000225061 -0.000008979 -0.000249716 7 6 -0.000702094 -0.000053537 -0.001115121 8 6 -0.000701955 0.000054035 -0.001114882 9 1 -0.000023000 0.000001291 -0.000030717 10 1 0.000040144 0.000002364 0.000062553 11 1 0.000040142 -0.000002381 0.000062561 12 1 -0.000023006 -0.000001277 -0.000030709 13 1 -0.000063145 -0.000014108 -0.000094702 14 1 -0.000063131 0.000014151 -0.000094671 15 1 -0.000062082 -0.000006988 -0.000114932 16 1 -0.000062067 0.000007037 -0.000114904 17 16 0.001122719 0.000000641 0.001986605 18 8 0.000294339 -0.000000597 0.000565476 19 8 0.001336396 -0.000001022 0.001251460 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986605 RMS 0.000503743 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 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 45 Maximum DWI gradient std dev = 0.003516135 at pt 72 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.61798 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755291 0.744431 -0.767796 2 6 0 -0.755155 -0.744015 -0.768114 3 6 0 -1.878858 -1.416446 -0.093774 4 6 0 -2.886067 -0.729296 0.478207 5 6 0 -2.886236 0.728785 0.478460 6 6 0 -1.879171 1.416366 -0.093257 7 6 0 0.215865 1.474706 -1.343571 8 6 0 0.216083 -1.473867 -1.344290 9 1 0 -1.858711 -2.506578 -0.088923 10 1 0 -3.722778 -1.229688 0.964149 11 1 0 -3.723074 1.228815 0.964554 12 1 0 -1.859276 2.506501 -0.088027 13 1 0 1.044848 1.059216 -1.900271 14 1 0 1.044936 -1.057986 -1.900893 15 1 0 0.228369 2.555532 -1.330634 16 1 0 0.228785 -2.554696 -1.331822 17 16 0 1.941859 -0.000039 0.575821 18 8 0 3.136807 0.000048 -0.165347 19 8 0 1.483726 -0.000538 1.902659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488446 0.000000 3 C 2.527072 1.472958 0.000000 4 C 2.874822 2.468668 1.346777 0.000000 5 C 2.468669 2.874821 2.438088 1.458080 0.000000 6 C 1.472958 2.527071 2.832811 2.438088 1.346777 7 C 1.344605 2.489329 3.782673 4.218825 3.674129 8 C 2.489329 1.344606 2.440464 3.674128 4.218824 9 H 3.499637 2.187639 1.090330 2.129749 3.441701 10 H 3.962670 3.470360 2.134038 1.089319 2.184333 11 H 3.470361 3.962669 3.393906 2.184333 1.089319 12 H 2.187638 3.499637 3.923000 3.441701 2.129749 13 H 2.149905 2.788088 4.235610 4.930317 4.606622 14 H 2.788088 2.149905 3.455827 4.606620 4.930313 15 H 2.136460 3.488662 4.663350 4.874599 4.038638 16 H 3.488663 2.136462 2.696393 4.038638 4.874600 17 S 3.103894 3.103795 4.129460 4.883668 4.883765 18 O 4.008176 4.008033 5.212338 6.100911 6.101032 19 O 3.563637 3.563479 4.159028 4.653520 4.653690 6 7 8 9 10 6 C 0.000000 7 C 2.440464 0.000000 8 C 3.782673 2.948573 0.000000 9 H 3.923000 4.661398 2.635755 0.000000 10 H 3.393906 5.305867 4.571995 2.492821 0.000000 11 H 2.134038 4.571996 5.305866 4.305674 2.458503 12 H 1.090330 2.635754 4.661399 5.013080 4.305674 13 H 3.455827 1.081554 2.722587 4.942320 6.014503 14 H 4.235607 2.722590 1.081555 3.716560 5.564984 15 H 2.696392 1.080975 4.029441 5.614509 5.933421 16 H 4.663352 4.029440 1.080976 2.429969 4.758359 17 S 4.129665 2.972877 2.972759 4.600973 5.809556 18 O 5.212599 3.477748 3.477494 5.589652 7.059881 19 O 4.159372 3.784419 3.784217 4.628015 5.431326 11 12 13 14 15 11 H 0.000000 12 H 2.492821 0.000000 13 H 5.564986 3.716557 0.000000 14 H 6.014497 4.942317 2.117203 0.000000 15 H 4.758358 2.429967 1.797244 3.748265 0.000000 16 H 5.933421 5.614512 3.748260 1.797244 5.110228 17 S 5.809704 4.601311 2.838605 2.838632 3.619608 18 O 7.060065 5.590092 2.916863 2.916758 4.043192 19 O 5.431585 4.628579 3.972149 3.972121 4.308550 16 17 18 19 16 H 0.000000 17 S 3.619391 0.000000 18 O 4.042768 1.406140 0.000000 19 O 4.308186 1.403704 2.647513 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6881736 0.6359254 0.6236707 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2788595787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000314 0.000000 -0.000490 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988206962455E-02 A.U. after 11 cycles NFock= 10 Conv=0.88D-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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-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 -0.000451606 0.000005947 -0.000651673 2 6 -0.000451547 -0.000005627 -0.000651623 3 6 -0.000212000 0.000010287 -0.000235674 4 6 0.000133597 -0.000011816 0.000307649 5 6 0.000133566 0.000011751 0.000307713 6 6 -0.000212063 -0.000010157 -0.000235616 7 6 -0.000650062 -0.000043905 -0.001019657 8 6 -0.000649898 0.000044370 -0.001019392 9 1 -0.000021807 0.000001433 -0.000028950 10 1 0.000038053 0.000002326 0.000056683 11 1 0.000038052 -0.000002343 0.000056693 12 1 -0.000021816 -0.000001420 -0.000028938 13 1 -0.000059246 -0.000011455 -0.000088798 14 1 -0.000059227 0.000011496 -0.000088762 15 1 -0.000057113 -0.000005647 -0.000103083 16 1 -0.000057095 0.000005692 -0.000103053 17 16 0.001025453 0.000000690 0.001842687 18 8 0.000260728 -0.000000604 0.000514884 19 8 0.001274032 -0.000001018 0.001168911 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842687 RMS 0.000467240 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 45 Maximum DWI gradient std dev = 0.003769839 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.86228 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760711 0.744439 -0.775711 2 6 0 -0.760574 -0.744020 -0.776029 3 6 0 -1.881274 -1.416484 -0.096717 4 6 0 -2.884622 -0.729312 0.481967 5 6 0 -2.884791 0.728800 0.482220 6 6 0 -1.881588 1.416406 -0.096199 7 6 0 0.208027 1.474244 -1.355928 8 6 0 0.208247 -1.473398 -1.356643 9 1 0 -1.861763 -2.506627 -0.093146 10 1 0 -3.718440 -1.229670 0.972883 11 1 0 -3.718737 1.228793 0.973290 12 1 0 -1.862330 2.506552 -0.092248 13 1 0 1.036397 1.057401 -1.912473 14 1 0 1.036488 -1.056165 -1.913089 15 1 0 0.220214 2.555025 -1.345277 16 1 0 0.220633 -2.554182 -1.346460 17 16 0 1.946511 -0.000036 0.584141 18 8 0 3.139127 0.000042 -0.160749 19 8 0 1.495389 -0.000547 1.913431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488458 0.000000 3 C 2.527109 1.472970 0.000000 4 C 2.874838 2.468674 1.346769 0.000000 5 C 2.468674 2.874837 2.438126 1.458111 0.000000 6 C 1.472970 2.527109 2.832890 2.438126 1.346769 7 C 1.344515 2.489008 3.782472 4.218766 3.674234 8 C 2.489008 1.344515 2.440646 3.674233 4.218765 9 H 3.499662 2.187631 1.090323 2.129752 3.441746 10 H 3.962681 3.470377 2.134038 1.089315 2.184335 11 H 3.470377 3.962680 3.393917 2.184335 1.089315 12 H 2.187631 3.499662 3.923084 3.441746 2.129752 13 H 2.149365 2.786705 4.234369 4.929511 4.606328 14 H 2.786705 2.149366 3.455774 4.606325 4.929507 15 H 2.136549 3.488507 4.663479 4.875007 4.039295 16 H 3.488508 2.136550 2.697078 4.039295 4.875008 17 S 3.119694 3.119597 4.137854 4.886935 4.887031 18 O 4.017592 4.017445 5.216807 6.101688 6.101810 19 O 3.588381 3.588219 4.177012 4.665264 4.665436 6 7 8 9 10 6 C 0.000000 7 C 2.440646 0.000000 8 C 3.782472 2.947642 0.000000 9 H 3.923084 4.661113 2.636082 0.000000 10 H 3.393917 5.305812 4.572194 2.492847 0.000000 11 H 2.134038 4.572195 5.305811 4.305694 2.458463 12 H 1.090323 2.636081 4.661114 5.013179 4.305694 13 H 3.455774 1.081526 2.720243 4.940807 6.013688 14 H 4.234367 2.720247 1.081527 3.716974 5.564915 15 H 2.697077 1.080903 4.028457 5.614515 5.933866 16 H 4.663481 4.028457 1.080903 2.430932 4.759199 17 S 4.138057 2.993275 2.993160 4.609194 5.809887 18 O 5.217071 3.491858 3.491597 5.594360 7.058579 19 O 4.177362 3.810645 3.810435 4.645133 5.438694 11 12 13 14 15 11 H 0.000000 12 H 2.492847 0.000000 13 H 5.564917 3.716971 0.000000 14 H 6.013683 4.940805 2.113566 0.000000 15 H 4.759199 2.430930 1.797427 3.745585 0.000000 16 H 5.933867 5.614518 3.745581 1.797427 5.109207 17 S 5.810033 4.609528 2.859993 2.860019 3.637457 18 O 7.058765 5.594806 2.933942 2.933830 4.055995 19 O 5.438957 4.645705 3.995931 3.995895 4.333151 16 17 18 19 16 H 0.000000 17 S 3.637244 0.000000 18 O 4.055562 1.406127 0.000000 19 O 4.332776 1.403753 2.646525 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6768467 0.6329294 0.6223991 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9727309997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000316 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000085 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100917778521E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000421769 0.000005559 -0.000605329 2 6 -0.000421713 -0.000005252 -0.000605272 3 6 -0.000198751 0.000011020 -0.000220399 4 6 0.000124063 -0.000011542 0.000275511 5 6 0.000124038 0.000011484 0.000275578 6 6 -0.000198814 -0.000010892 -0.000220348 7 6 -0.000604788 -0.000036130 -0.000936599 8 6 -0.000604591 0.000036568 -0.000936303 9 1 -0.000020441 0.000001508 -0.000026876 10 1 0.000035709 0.000002263 0.000051055 11 1 0.000035709 -0.000002280 0.000051068 12 1 -0.000020451 -0.000001495 -0.000026860 13 1 -0.000055879 -0.000009304 -0.000083529 14 1 -0.000055858 0.000009343 -0.000083492 15 1 -0.000052893 -0.000004588 -0.000093125 16 1 -0.000052869 0.000004628 -0.000093089 17 16 0.000948177 0.000000747 0.001719896 18 8 0.000228867 -0.000000617 0.000464920 19 8 0.001212255 -0.000001017 0.001093193 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719896 RMS 0.000434869 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003991315 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.10659 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766150 0.744445 -0.783611 2 6 0 -0.766012 -0.744022 -0.783928 3 6 0 -1.883698 -1.416516 -0.099672 4 6 0 -2.883203 -0.729326 0.485587 5 6 0 -2.883372 0.728813 0.485841 6 6 0 -1.884013 1.416439 -0.099153 7 6 0 0.200174 1.473842 -1.368160 8 6 0 0.200396 -1.472991 -1.368871 9 1 0 -1.864820 -2.506667 -0.097340 10 1 0 -3.714139 -1.229653 0.981387 11 1 0 -3.714436 1.228774 0.981796 12 1 0 -1.865388 2.506594 -0.096440 13 1 0 1.027818 1.055785 -1.924822 14 1 0 1.027912 -1.054544 -1.925432 15 1 0 0.212072 2.554577 -1.359546 16 1 0 0.212494 -2.553728 -1.360723 17 16 0 1.951161 -0.000032 0.592502 18 8 0 3.141315 0.000036 -0.156307 19 8 0 1.507305 -0.000558 1.924293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488467 0.000000 3 C 2.527140 1.472983 0.000000 4 C 2.874853 2.468680 1.346762 0.000000 5 C 2.468681 2.874852 2.438157 1.458139 0.000000 6 C 1.472982 2.527140 2.832955 2.438157 1.346762 7 C 1.344433 2.488727 3.782295 4.218713 3.674322 8 C 2.488727 1.344433 2.440800 3.674321 4.218712 9 H 3.499682 2.187625 1.090317 2.129753 3.441784 10 H 3.962691 3.470393 2.134038 1.089311 2.184337 11 H 3.470393 3.962690 3.393925 2.184336 1.089311 12 H 2.187624 3.499682 3.923154 3.441784 2.129753 13 H 2.148864 2.785457 4.233246 4.928771 4.606042 14 H 2.785458 2.148865 3.455706 4.606040 4.928767 15 H 2.136633 3.488372 4.663595 4.875373 4.039882 16 H 3.488373 2.136634 2.697689 4.039882 4.875373 17 S 3.135556 3.135460 4.146284 4.890233 4.890328 18 O 4.026901 4.026752 5.221166 6.102361 6.102485 19 O 3.613360 3.613194 4.195268 4.677343 4.677518 6 7 8 9 10 6 C 0.000000 7 C 2.440800 0.000000 8 C 3.782295 2.946834 0.000000 9 H 3.923153 4.660862 2.636361 0.000000 10 H 3.393925 5.305761 4.572364 2.492869 0.000000 11 H 2.134038 4.572365 5.305759 4.305709 2.458427 12 H 1.090317 2.636360 4.660863 5.013261 4.305709 13 H 3.455705 1.081499 2.718165 4.939445 6.012939 14 H 4.233245 2.718169 1.081500 3.717322 5.564828 15 H 2.697688 1.080835 4.027596 5.614520 5.934264 16 H 4.663596 4.027596 1.080835 2.431787 4.759948 17 S 4.146485 3.013712 3.013598 4.617447 5.810234 18 O 5.221435 3.505853 3.505584 5.598966 7.057175 19 O 4.195623 3.837016 3.836796 4.662490 5.446396 11 12 13 14 15 11 H 0.000000 12 H 2.492869 0.000000 13 H 5.564829 3.717320 0.000000 14 H 6.012935 4.939443 2.110329 0.000000 15 H 4.759948 2.431785 1.797597 3.743204 0.000000 16 H 5.934265 5.614523 3.743200 1.797597 5.108305 17 S 5.810379 4.617776 2.881707 2.881732 3.655264 18 O 7.057364 5.599419 2.951122 2.951002 4.068652 19 O 5.446663 4.663071 4.020131 4.020085 4.357745 16 17 18 19 16 H 0.000000 17 S 3.655053 0.000000 18 O 4.068208 1.406123 0.000000 19 O 4.357355 1.403807 2.645540 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6656540 0.6299371 0.6211036 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6674079411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000319 0.000000 -0.000487 Rot= 1.000000 0.000000 -0.000084 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102868870320E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000393943 0.000005334 -0.000561875 2 6 -0.000393874 -0.000005041 -0.000561803 3 6 -0.000185753 0.000011384 -0.000205061 4 6 0.000113610 -0.000011085 0.000245261 5 6 0.000113585 0.000011037 0.000245323 6 6 -0.000185815 -0.000011266 -0.000205010 7 6 -0.000565230 -0.000029934 -0.000864071 8 6 -0.000565014 0.000030344 -0.000863762 9 1 -0.000019009 0.000001523 -0.000024688 10 1 0.000033235 0.000002180 0.000045791 11 1 0.000033235 -0.000002195 0.000045801 12 1 -0.000019017 -0.000001511 -0.000024678 13 1 -0.000052961 -0.000007562 -0.000078800 14 1 -0.000052939 0.000007601 -0.000078763 15 1 -0.000049269 -0.000003752 -0.000084684 16 1 -0.000049244 0.000003789 -0.000084647 17 16 0.000886109 0.000000802 0.001613991 18 8 0.000199281 -0.000000626 0.000417350 19 8 0.001153012 -0.000001020 0.001024324 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613991 RMS 0.000406162 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 68 Maximum DWI gradient std dev = 0.004165312 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.35089 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771595 0.744449 -0.791472 2 6 0 -0.771456 -0.744023 -0.791788 3 6 0 -1.886120 -1.416541 -0.102617 4 6 0 -2.881830 -0.729338 0.489043 5 6 0 -2.882000 0.728825 0.489298 6 6 0 -1.886436 1.416466 -0.102098 7 6 0 0.192297 1.473496 -1.380285 8 6 0 0.192522 -1.472639 -1.380992 9 1 0 -1.867856 -2.506699 -0.101457 10 1 0 -3.709912 -1.229638 0.989613 11 1 0 -3.710209 1.228756 0.990025 12 1 0 -1.868425 2.506628 -0.100555 13 1 0 1.019102 1.054348 -1.937324 14 1 0 1.019200 -1.053100 -1.937928 15 1 0 0.203925 2.554183 -1.373498 16 1 0 0.204352 -2.553327 -1.374668 17 16 0 1.955839 -0.000027 0.600923 18 8 0 3.143360 0.000029 -0.152051 19 8 0 1.519447 -0.000569 1.935235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488472 0.000000 3 C 2.527165 1.472994 0.000000 4 C 2.874867 2.468688 1.346754 0.000000 5 C 2.468688 2.874866 2.438182 1.458163 0.000000 6 C 1.472994 2.527165 2.833007 2.438182 1.346754 7 C 1.344358 2.488481 3.782137 4.218663 3.674394 8 C 2.488481 1.344358 2.440931 3.674394 4.218662 9 H 3.499696 2.187619 1.090312 2.129753 3.441815 10 H 3.962700 3.470408 2.134037 1.089307 2.184337 11 H 3.470408 3.962699 3.393930 2.184337 1.089307 12 H 2.187619 3.499696 3.923209 3.441815 2.129752 13 H 2.148398 2.784329 4.232228 4.928089 4.605764 14 H 2.784330 2.148398 3.455624 4.605762 4.928087 15 H 2.136710 3.488254 4.663698 4.875700 4.040405 16 H 3.488255 2.136711 2.698235 4.040405 4.875701 17 S 3.151492 3.151398 4.154771 4.893613 4.893707 18 O 4.036075 4.035922 5.225398 6.102942 6.103068 19 O 3.638523 3.638353 4.213751 4.689756 4.689934 6 7 8 9 10 6 C 0.000000 7 C 2.440931 0.000000 8 C 3.782137 2.946135 0.000000 9 H 3.923209 4.660642 2.636598 0.000000 10 H 3.393930 5.305712 4.572506 2.492888 0.000000 11 H 2.134037 4.572507 5.305711 4.305720 2.458394 12 H 1.090312 2.636597 4.660642 5.013327 4.305720 13 H 3.455624 1.081474 2.716321 4.938217 6.012248 14 H 4.232227 2.716325 1.081474 3.717616 5.564725 15 H 2.698234 1.080771 4.026845 5.614525 5.934620 16 H 4.663699 4.026845 1.080772 2.432547 4.760613 17 S 4.154969 3.034227 3.034115 4.625730 5.810658 18 O 5.225671 3.519722 3.519445 5.603439 7.055694 19 O 4.214113 3.863530 3.863299 4.680023 5.454448 11 12 13 14 15 11 H 0.000000 12 H 2.492888 0.000000 13 H 5.564726 3.717614 0.000000 14 H 6.012244 4.938216 2.107447 0.000000 15 H 4.760613 2.432546 1.797755 3.741089 0.000000 16 H 5.934620 5.614527 3.741085 1.797754 5.107510 17 S 5.810801 4.626055 2.903770 2.903794 3.673082 18 O 7.055886 5.603899 2.968377 2.968248 4.081166 19 O 5.454719 4.680614 4.044738 4.044683 4.382358 16 17 18 19 16 H 0.000000 17 S 3.672874 0.000000 18 O 4.080710 1.406121 0.000000 19 O 4.381952 1.403861 2.644590 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6546017 0.6269464 0.6197816 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3629309656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000323 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104689618599E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-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 -0.000368358 0.000005221 -0.000521856 2 6 -0.000368287 -0.000004942 -0.000521779 3 6 -0.000173378 0.000011467 -0.000190331 4 6 0.000102829 -0.000010501 0.000217374 5 6 0.000102804 0.000010461 0.000217432 6 6 -0.000173441 -0.000011355 -0.000190290 7 6 -0.000530520 -0.000025026 -0.000800489 8 6 -0.000530288 0.000025410 -0.000800169 9 1 -0.000017588 0.000001494 -0.000022540 10 1 0.000030747 0.000002084 0.000040976 11 1 0.000030747 -0.000002097 0.000040985 12 1 -0.000017596 -0.000001482 -0.000022531 13 1 -0.000050426 -0.000006150 -0.000074529 14 1 -0.000050402 0.000006187 -0.000074492 15 1 -0.000046134 -0.000003089 -0.000077478 16 1 -0.000046107 0.000003123 -0.000077440 17 16 0.000835459 0.000000864 0.001521664 18 8 0.000172258 -0.000000640 0.000373449 19 8 0.001097682 -0.000001027 0.000962044 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521664 RMS 0.000380723 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 68 Maximum DWI gradient std dev = 0.004293789 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.59519 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.777040 0.744453 -0.799274 2 6 0 -0.776900 -0.744022 -0.799589 3 6 0 -1.888535 -1.416560 -0.105538 4 6 0 -2.880521 -0.729349 0.492320 5 6 0 -2.880691 0.728835 0.492576 6 6 0 -1.888852 1.416487 -0.105018 7 6 0 0.184390 1.473197 -1.392313 8 6 0 0.184619 -1.472334 -1.393015 9 1 0 -1.870853 -2.506724 -0.105466 10 1 0 -3.705787 -1.229624 0.997532 11 1 0 -3.706085 1.228740 0.997945 12 1 0 -1.871424 2.506655 -0.104562 13 1 0 1.010243 1.053067 -1.949979 14 1 0 1.010345 -1.051813 -1.950575 15 1 0 0.195761 2.553837 -1.387171 16 1 0 0.196193 -2.552974 -1.388335 17 16 0 1.960564 -0.000022 0.609413 18 8 0 3.145259 0.000021 -0.147997 19 8 0 1.531795 -0.000581 1.946248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527186 1.473006 0.000000 4 C 2.874880 2.468697 1.346747 0.000000 5 C 2.468697 2.874879 2.438203 1.458184 0.000000 6 C 1.473006 2.527185 2.833048 2.438203 1.346747 7 C 1.344289 2.488265 3.781998 4.218617 3.674453 8 C 2.488265 1.344289 2.441040 3.674452 4.218616 9 H 3.499706 2.187615 1.090307 2.129750 3.441840 10 H 3.962707 3.470423 2.134037 1.089302 2.184337 11 H 3.470423 3.962706 3.393932 2.184337 1.089302 12 H 2.187614 3.499706 3.923252 3.441840 2.129750 13 H 2.147964 2.783309 4.231305 4.927461 4.605493 14 H 2.783310 2.147965 3.455534 4.605492 4.927460 15 H 2.136782 3.488151 4.663789 4.875993 4.040871 16 H 3.488152 2.136783 2.698722 4.040871 4.875993 17 S 3.167510 3.167417 4.163328 4.897114 4.897206 18 O 4.045092 4.044936 5.229492 6.103442 6.103571 19 O 3.663835 3.663659 4.232432 4.702504 4.702685 6 7 8 9 10 6 C 0.000000 7 C 2.441040 0.000000 8 C 3.781998 2.945531 0.000000 9 H 3.923252 4.660448 2.636800 0.000000 10 H 3.393932 5.305665 4.572624 2.492904 0.000000 11 H 2.134037 4.572624 5.305664 4.305726 2.458364 12 H 1.090307 2.636799 4.660448 5.013378 4.305726 13 H 3.455533 1.081450 2.714685 4.937110 6.011609 14 H 4.231304 2.714689 1.081451 3.717862 5.564608 15 H 2.698721 1.080712 4.026191 5.614529 5.934936 16 H 4.663791 4.026191 1.080712 2.433223 4.761205 17 S 4.163522 3.054845 3.054734 4.634044 5.811204 18 O 5.229770 3.533456 3.533169 5.607759 7.054155 19 O 4.232801 3.890182 3.889938 4.697691 5.462864 11 12 13 14 15 11 H 0.000000 12 H 2.492904 0.000000 13 H 5.564609 3.717861 0.000000 14 H 6.011607 4.937110 2.104880 0.000000 15 H 4.761205 2.433222 1.797900 3.739209 0.000000 16 H 5.934937 5.614531 3.739205 1.797900 5.106811 17 S 5.811345 4.634363 2.926191 2.926213 3.690945 18 O 7.054350 5.608227 2.985688 2.985548 4.093539 19 O 5.463140 4.698293 4.069739 4.069673 4.407009 16 17 18 19 16 H 0.000000 17 S 3.690741 0.000000 18 O 4.093069 1.406120 0.000000 19 O 4.406585 1.403913 2.643696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6436969 0.6239558 0.6184312 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0593570323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000328 0.000000 -0.000489 Rot= 1.000000 0.000000 -0.000082 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106394401461E-01 A.U. after 12 cycles NFock= 11 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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000345129 0.000005180 -0.000485520 2 6 -0.000345057 -0.000004915 -0.000485438 3 6 -0.000161915 0.000011346 -0.000176712 4 6 0.000092210 -0.000009835 0.000192148 5 6 0.000092186 0.000009802 0.000192199 6 6 -0.000161980 -0.000011239 -0.000176681 7 6 -0.000499958 -0.000021145 -0.000744568 8 6 -0.000499711 0.000021507 -0.000744237 9 1 -0.000016237 0.000001437 -0.000020521 10 1 0.000028336 0.000001979 0.000036650 11 1 0.000028337 -0.000001991 0.000036659 12 1 -0.000016246 -0.000001426 -0.000020514 13 1 -0.000048205 -0.000005007 -0.000070643 14 1 -0.000048180 0.000005042 -0.000070606 15 1 -0.000043397 -0.000002564 -0.000071282 16 1 -0.000043367 0.000002596 -0.000071242 17 16 0.000793281 0.000000930 0.001440333 18 8 0.000147960 -0.000000657 0.000333980 19 8 0.001047071 -0.000001040 0.000905996 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440333 RMS 0.000358198 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 68 Maximum DWI gradient std dev = 0.004380521 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.83949 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782481 0.744454 -0.807006 2 6 0 -0.782339 -0.744019 -0.807320 3 6 0 -1.890941 -1.416575 -0.108426 4 6 0 -2.879286 -0.729359 0.495410 5 6 0 -2.879457 0.728844 0.495667 6 6 0 -1.891259 1.416504 -0.107906 7 6 0 0.176452 1.472940 -1.404250 8 6 0 0.176686 -1.472071 -1.404946 9 1 0 -1.873802 -2.506742 -0.109350 10 1 0 -3.701785 -1.229612 1.005127 11 1 0 -3.702084 1.228725 1.005542 12 1 0 -1.874375 2.506675 -0.108445 13 1 0 1.001244 1.051926 -1.962777 14 1 0 1.001350 -1.050666 -1.963366 15 1 0 0.187576 2.553533 -1.400597 16 1 0 0.188014 -2.552664 -1.401752 17 16 0 1.965349 -0.000016 0.617977 18 8 0 3.147010 0.000013 -0.144151 19 8 0 1.544339 -0.000594 1.957325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527201 1.473018 0.000000 4 C 2.874893 2.468706 1.346740 0.000000 5 C 2.468706 2.874892 2.438219 1.458203 0.000000 6 C 1.473018 2.527201 2.833079 2.438219 1.346740 7 C 1.344226 2.488075 3.781874 4.218574 3.674499 8 C 2.488075 1.344226 2.441132 3.674499 4.218574 9 H 3.499712 2.187611 1.090302 2.129747 3.441860 10 H 3.962714 3.470437 2.134036 1.089297 2.184336 11 H 3.470437 3.962713 3.393932 2.184336 1.089297 12 H 2.187611 3.499712 3.923284 3.441860 2.129747 13 H 2.147561 2.782385 4.230467 4.926883 4.605232 14 H 2.782387 2.147562 3.455437 4.605232 4.926881 15 H 2.136849 3.488060 4.663871 4.876255 4.041286 16 H 3.488061 2.136850 2.699156 4.041286 4.876255 17 S 3.183611 3.183520 4.171962 4.900760 4.900850 18 O 4.053945 4.053784 5.233445 6.103873 6.104004 19 O 3.689270 3.689088 4.251291 4.715586 4.715771 6 7 8 9 10 6 C 0.000000 7 C 2.441132 0.000000 8 C 3.781875 2.945012 0.000000 9 H 3.923284 4.660277 2.636970 0.000000 10 H 3.393932 5.305621 4.572721 2.492918 0.000000 11 H 2.134037 4.572721 5.305620 4.305730 2.458337 12 H 1.090302 2.636970 4.660277 5.013416 4.305729 13 H 3.455436 1.081428 2.713233 4.936112 6.011019 14 H 4.230467 2.713237 1.081428 3.718069 5.564482 15 H 2.699156 1.080656 4.025622 5.614533 5.935219 16 H 4.663872 4.025622 1.080657 2.433824 4.761730 17 S 4.172152 3.075573 3.075464 4.642387 5.811902 18 O 5.233729 3.547052 3.546754 5.611915 7.052575 19 O 4.251668 3.916964 3.916707 4.715465 5.471653 11 12 13 14 15 11 H 0.000000 12 H 2.492918 0.000000 13 H 5.564482 3.718067 0.000000 14 H 6.011017 4.936112 2.102592 0.000000 15 H 4.761730 2.433823 1.798034 3.737538 0.000000 16 H 5.935219 5.614534 3.737534 1.798034 5.106197 17 S 5.812039 4.642700 2.948961 2.948981 3.708872 18 O 7.052774 5.612391 3.003038 3.002886 4.105773 19 O 5.471935 4.716080 4.095113 4.095034 4.431705 16 17 18 19 16 H 0.000000 17 S 3.708670 0.000000 18 O 4.105287 1.406116 0.000000 19 O 4.431261 1.403959 2.642869 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6329474 0.6209643 0.6170508 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7567628800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000333 0.000000 -0.000491 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107996331760E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-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 -0.000324255 0.000005186 -0.000452899 2 6 -0.000324182 -0.000004933 -0.000452812 3 6 -0.000151537 0.000011086 -0.000164457 4 6 0.000082124 -0.000009153 0.000169683 5 6 0.000082101 0.000009127 0.000169729 6 6 -0.000151606 -0.000010984 -0.000164435 7 6 -0.000472941 -0.000018094 -0.000695264 8 6 -0.000472682 0.000018434 -0.000694923 9 1 -0.000014998 0.000001362 -0.000018698 10 1 0.000026061 0.000001872 0.000032813 11 1 0.000026062 -0.000001883 0.000032821 12 1 -0.000015006 -0.000001352 -0.000018692 13 1 -0.000046254 -0.000004076 -0.000067082 14 1 -0.000046227 0.000004110 -0.000067044 15 1 -0.000040989 -0.000002142 -0.000065911 16 1 -0.000040958 0.000002171 -0.000065870 17 16 0.000757385 0.000001002 0.001368133 18 8 0.000126395 -0.000000677 0.000299248 19 8 0.001001506 -0.000001057 0.000855660 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368133 RMS 0.000338267 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 35 Maximum DWI gradient std dev = 0.004436799 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.08379 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787913 0.744455 -0.814663 2 6 0 -0.787770 -0.744016 -0.814975 3 6 0 -1.893338 -1.416585 -0.111279 4 6 0 -2.878133 -0.729367 0.498313 5 6 0 -2.878304 0.728852 0.498570 6 6 0 -1.893657 1.416516 -0.110758 7 6 0 0.168484 1.472720 -1.416098 8 6 0 0.168722 -1.471845 -1.416788 9 1 0 -1.876700 -2.506754 -0.113106 10 1 0 -3.697917 -1.229600 1.012394 11 1 0 -3.698216 1.228711 1.012811 12 1 0 -1.877274 2.506689 -0.112200 13 1 0 0.992108 1.050910 -1.975705 14 1 0 0.992220 -1.049643 -1.976285 15 1 0 0.179368 2.553267 -1.413793 16 1 0 0.179813 -2.552391 -1.414939 17 16 0 1.970198 -0.000009 0.626612 18 8 0 3.148618 0.000004 -0.140508 19 8 0 1.557073 -0.000608 1.968456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488471 0.000000 3 C 2.527213 1.473030 0.000000 4 C 2.874905 2.468716 1.346734 0.000000 5 C 2.468716 2.874904 2.438232 1.458219 0.000000 6 C 1.473030 2.527213 2.833101 2.438232 1.346734 7 C 1.344169 2.487909 3.781765 4.218535 3.674536 8 C 2.487909 1.344169 2.441208 3.674535 4.218534 9 H 3.499714 2.187609 1.090297 2.129743 3.441875 10 H 3.962720 3.470450 2.134036 1.089292 2.184334 11 H 3.470451 3.962720 3.393929 2.184334 1.089292 12 H 2.187608 3.499713 3.923307 3.441875 2.129743 13 H 2.147186 2.781550 4.229706 4.926349 4.604981 14 H 2.781551 2.147188 3.455335 4.604981 4.926349 15 H 2.136911 3.487981 4.663944 4.876490 4.041656 16 H 3.487982 2.136912 2.699544 4.041656 4.876490 17 S 3.199793 3.199704 4.180679 4.904563 4.904652 18 O 4.062630 4.062465 5.237260 6.104245 6.104378 19 O 3.714812 3.714624 4.270318 4.729002 4.729191 6 7 8 9 10 6 C 0.000000 7 C 2.441208 0.000000 8 C 3.781765 2.944565 0.000000 9 H 3.923307 4.660126 2.637114 0.000000 10 H 3.393929 5.305579 4.572800 2.492931 0.000000 11 H 2.134036 4.572801 5.305578 4.305730 2.458311 12 H 1.090297 2.637114 4.660127 5.013443 4.305729 13 H 3.455334 1.081407 2.711945 4.935210 6.010474 14 H 4.229706 2.711949 1.081407 3.718240 5.564349 15 H 2.699544 1.080604 4.025127 5.614536 5.935470 16 H 4.663945 4.025127 1.080605 2.434357 4.762196 17 S 4.180865 3.096412 3.096304 4.650760 5.812767 18 O 5.237549 3.560508 3.560198 5.615906 7.050968 19 O 4.270703 3.943866 3.943594 4.733335 5.480821 11 12 13 14 15 11 H 0.000000 12 H 2.492931 0.000000 13 H 5.564349 3.718239 0.000000 14 H 6.010473 4.935211 2.100553 0.000000 15 H 4.762196 2.434357 1.798157 3.736052 0.000000 16 H 5.935470 5.614537 3.736049 1.798157 5.105658 17 S 5.812901 4.651066 2.972060 2.972077 3.726867 18 O 7.051170 5.616392 3.020411 3.020246 4.117869 19 O 5.481108 4.733963 4.120835 4.120742 4.456450 16 17 18 19 16 H 0.000000 17 S 3.726669 0.000000 18 O 4.117366 1.406110 0.000000 19 O 4.455985 1.404001 2.642110 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6223609 0.6179717 0.6156391 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4552401572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000338 0.000000 -0.000493 Rot= 1.000000 0.000000 -0.000080 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109507237910E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.68D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.53D-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 -0.000305657 0.000005216 -0.000423865 2 6 -0.000305582 -0.000004974 -0.000423772 3 6 -0.000142306 0.000010747 -0.000153649 4 6 0.000072805 -0.000008487 0.000149916 5 6 0.000072780 0.000008466 0.000149954 6 6 -0.000142374 -0.000010650 -0.000153635 7 6 -0.000448978 -0.000015693 -0.000651681 8 6 -0.000448706 0.000016014 -0.000651331 9 1 -0.000013888 0.000001283 -0.000017091 10 1 0.000023966 0.000001767 0.000029449 11 1 0.000023967 -0.000001776 0.000029456 12 1 -0.000013897 -0.000001274 -0.000017085 13 1 -0.000044525 -0.000003320 -0.000063801 14 1 -0.000044497 0.000003352 -0.000063763 15 1 -0.000038856 -0.000001804 -0.000061233 16 1 -0.000038823 0.000001831 -0.000061191 17 16 0.000726213 0.000001082 0.001303621 18 8 0.000107450 -0.000000701 0.000269200 19 8 0.000960908 -0.000001081 0.000810502 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303621 RMS 0.000320627 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 35 Maximum DWI gradient std dev = 0.004475396 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.32809 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.793338 0.744454 -0.822242 2 6 0 -0.793193 -0.744011 -0.822552 3 6 0 -1.895727 -1.416591 -0.114098 4 6 0 -2.877066 -0.729375 0.501031 5 6 0 -2.877237 0.728859 0.501289 6 6 0 -1.896047 1.416524 -0.113577 7 6 0 0.160488 1.472531 -1.427856 8 6 0 0.160730 -1.471650 -1.428539 9 1 0 -1.879546 -2.506761 -0.116737 10 1 0 -3.694187 -1.229589 1.019340 11 1 0 -3.694487 1.228698 1.019759 12 1 0 -1.880123 2.506698 -0.115830 13 1 0 0.982846 1.050003 -1.988744 14 1 0 0.982963 -1.048730 -1.989316 15 1 0 0.171140 2.553033 -1.426774 16 1 0 0.171592 -2.552151 -1.427911 17 16 0 1.975112 -0.000001 0.635312 18 8 0 3.150087 -0.000006 -0.137058 19 8 0 1.569991 -0.000623 1.979632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488465 0.000000 3 C 2.527221 1.473042 0.000000 4 C 2.874917 2.468727 1.346728 0.000000 5 C 2.468727 2.874916 2.438241 1.458234 0.000000 6 C 1.473041 2.527221 2.833115 2.438241 1.346728 7 C 1.344116 2.487762 3.781667 4.218498 3.674564 8 C 2.487762 1.344116 2.441271 3.674564 4.218498 9 H 3.499712 2.187607 1.090293 2.129738 3.441886 10 H 3.962726 3.470464 2.134037 1.089287 2.184332 11 H 3.470464 3.962726 3.393924 2.184332 1.089287 12 H 2.187607 3.499712 3.923321 3.441886 2.129738 13 H 2.146839 2.780792 4.229015 4.925859 4.604741 14 H 2.780795 2.146840 3.455231 4.604741 4.925859 15 H 2.136969 3.487911 4.664009 4.876700 4.041985 16 H 3.487912 2.136970 2.699890 4.041985 4.876700 17 S 3.216053 3.215966 4.189479 4.908528 4.908614 18 O 4.071155 4.070984 5.240942 6.104564 6.104700 19 O 3.740450 3.740255 4.289507 4.742748 4.742940 6 7 8 9 10 6 C 0.000000 7 C 2.441271 0.000000 8 C 3.781667 2.944181 0.000000 9 H 3.923321 4.659993 2.637235 0.000000 10 H 3.393925 5.305539 4.572865 2.492942 0.000000 11 H 2.134037 4.572866 5.305539 4.305727 2.458287 12 H 1.090293 2.637235 4.659994 5.013459 4.305727 13 H 3.455230 1.081387 2.710801 4.934397 6.009971 14 H 4.229016 2.710805 1.081388 3.718382 5.564213 15 H 2.699890 1.080555 4.024697 5.614538 5.935695 16 H 4.664010 4.024697 1.080556 2.434832 4.762611 17 S 4.189660 3.117350 3.117244 4.659165 5.813805 18 O 5.241238 3.573825 3.573502 5.619737 7.049342 19 O 4.289901 3.970876 3.970588 4.751294 5.490364 11 12 13 14 15 11 H 0.000000 12 H 2.492942 0.000000 13 H 5.564213 3.718381 0.000000 14 H 6.009971 4.934398 2.098733 0.000000 15 H 4.762611 2.434831 1.798270 3.734730 0.000000 16 H 5.935695 5.614539 3.734727 1.798270 5.105185 17 S 5.813936 4.659463 2.995459 2.995474 3.744929 18 O 7.049548 5.620234 3.037795 3.037615 4.129830 19 O 5.490656 4.751937 4.146875 4.146767 4.481244 16 17 18 19 16 H 0.000000 17 S 3.744735 0.000000 18 O 4.129308 1.406101 0.000000 19 O 4.480755 1.404038 2.641416 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119444 0.6149783 0.6141954 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1548912563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000343 0.000000 -0.000495 Rot= 1.000000 0.000000 -0.000078 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110937648362E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.10D-09 Max=7.49D-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 -0.000289176 0.000005249 -0.000398162 2 6 -0.000289087 -0.000005016 -0.000398050 3 6 -0.000134214 0.000010369 -0.000144257 4 6 0.000064384 -0.000007869 0.000132673 5 6 0.000064359 0.000007857 0.000132706 6 6 -0.000134283 -0.000010278 -0.000144252 7 6 -0.000427644 -0.000013810 -0.000613058 8 6 -0.000427375 0.000014111 -0.000612717 9 1 -0.000012915 0.000001206 -0.000015698 10 1 0.000022077 0.000001669 0.000026520 11 1 0.000022079 -0.000001676 0.000026526 12 1 -0.000012920 -0.000001197 -0.000015693 13 1 -0.000042975 -0.000002704 -0.000060765 14 1 -0.000042948 0.000002734 -0.000060729 15 1 -0.000036951 -0.000001530 -0.000057133 16 1 -0.000036920 0.000001556 -0.000057093 17 16 0.000698654 0.000001169 0.001245703 18 8 0.000090913 -0.000000727 0.000243540 19 8 0.000924943 -0.000001111 0.000769940 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245703 RMS 0.000304995 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 35 Maximum DWI gradient std dev = 0.004508622 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.57239 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.798756 0.744452 -0.829745 2 6 0 -0.798610 -0.744005 -0.830053 3 6 0 -1.898111 -1.416594 -0.116887 4 6 0 -2.876083 -0.729381 0.503574 5 6 0 -2.876255 0.728865 0.503832 6 6 0 -1.898433 1.416529 -0.116366 7 6 0 0.152468 1.472369 -1.439522 8 6 0 0.152715 -1.471482 -1.440199 9 1 0 -1.882348 -2.506764 -0.120255 10 1 0 -3.690594 -1.229579 1.025981 11 1 0 -3.690893 1.228686 1.026402 12 1 0 -1.882927 2.506703 -0.119347 13 1 0 0.973467 1.049194 -2.001875 14 1 0 0.973591 -1.047914 -2.002438 15 1 0 0.162897 2.552828 -1.439550 16 1 0 0.163356 -2.551940 -1.440678 17 16 0 1.980088 0.000008 0.644071 18 8 0 3.151426 -0.000017 -0.133783 19 8 0 1.583090 -0.000640 1.990847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488457 0.000000 3 C 2.527226 1.473053 0.000000 4 C 2.874928 2.468739 1.346723 0.000000 5 C 2.468739 2.874927 2.438248 1.458247 0.000000 6 C 1.473053 2.527225 2.833123 2.438248 1.346723 7 C 1.344068 2.487632 3.781580 4.218465 3.674587 8 C 2.487633 1.344068 2.441322 3.674586 4.218465 9 H 3.499707 2.187606 1.090289 2.129733 3.441894 10 H 3.962732 3.470478 2.134037 1.089282 2.184329 11 H 3.470478 3.962731 3.393918 2.184329 1.089282 12 H 2.187605 3.499707 3.923327 3.441894 2.129733 13 H 2.146517 2.780106 4.228387 4.925408 4.604513 14 H 2.780108 2.146518 3.455127 4.604514 4.925408 15 H 2.137022 3.487849 4.664066 4.876888 4.042279 16 H 3.487850 2.137023 2.700200 4.042280 4.876888 17 S 3.232384 3.232299 4.198363 4.912652 4.912735 18 O 4.079526 4.079350 5.244502 6.104839 6.104978 19 O 3.766178 3.765975 4.308855 4.756813 4.757011 6 7 8 9 10 6 C 0.000000 7 C 2.441323 0.000000 8 C 3.781580 2.943851 0.000000 9 H 3.923327 4.659875 2.637336 0.000000 10 H 3.393919 5.305502 4.572918 2.492953 0.000000 11 H 2.134038 4.572919 5.305502 4.305722 2.458265 12 H 1.090289 2.637336 4.659876 5.013467 4.305722 13 H 3.455126 1.081369 2.709783 4.933661 6.009508 14 H 4.228388 2.709787 1.081369 3.718499 5.564076 15 H 2.700200 1.080510 4.024323 5.614538 5.935895 16 H 4.664067 4.024323 1.080510 2.435254 4.762979 17 S 4.198538 3.138376 3.138273 4.667602 5.815013 18 O 5.244805 3.587008 3.586670 5.623419 7.047703 19 O 4.309260 3.997983 3.997678 4.769347 5.500273 11 12 13 14 15 11 H 0.000000 12 H 2.492953 0.000000 13 H 5.564076 3.718498 0.000000 14 H 6.009508 4.933663 2.097109 0.000000 15 H 4.762980 2.435253 1.798374 3.733552 0.000000 16 H 5.935895 5.614539 3.733549 1.798373 5.104768 17 S 5.815140 4.667891 3.019124 3.019136 3.763051 18 O 7.047913 5.623927 3.055178 3.054984 4.141660 19 O 5.500573 4.770006 4.173203 4.173080 4.506082 16 17 18 19 16 H 0.000000 17 S 3.762862 0.000000 18 O 4.141117 1.406090 0.000000 19 O 4.505568 1.404070 2.640782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6017039 0.6127199 0.6119842 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8558251531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000348 0.000000 -0.000496 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112296804489E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.62D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.04D-09 Max=7.44D-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 -0.000274618 0.000005277 -0.000375467 2 6 -0.000274543 -0.000005055 -0.000375368 3 6 -0.000127139 0.000009984 -0.000136144 4 6 0.000056887 -0.000007294 0.000117713 5 6 0.000056864 0.000007286 0.000117739 6 6 -0.000127208 -0.000009894 -0.000136143 7 6 -0.000408554 -0.000012325 -0.000578724 8 6 -0.000408274 0.000012609 -0.000578369 9 1 -0.000012070 0.000001135 -0.000014506 10 1 0.000020393 0.000001575 0.000023987 11 1 0.000020392 -0.000001583 0.000023991 12 1 -0.000012079 -0.000001127 -0.000014504 13 1 -0.000041581 -0.000002206 -0.000057953 14 1 -0.000041550 0.000002235 -0.000057913 15 1 -0.000035250 -0.000001310 -0.000053538 16 1 -0.000035217 0.000001334 -0.000053497 17 16 0.000673940 0.000001264 0.001193493 18 8 0.000076532 -0.000000759 0.000221785 19 8 0.000893073 -0.000001146 0.000733418 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193493 RMS 0.000291103 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 37 Maximum DWI gradient std dev = 0.004541766 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.81669 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804170 0.744449 -0.837175 2 6 0 -0.804021 -0.743998 -0.837482 3 6 0 -1.900495 -1.416594 -0.119651 4 6 0 -2.875183 -0.729387 0.505951 5 6 0 -2.875355 0.728871 0.506210 6 6 0 -1.900818 1.416530 -0.119130 7 6 0 0.144427 1.472229 -1.451097 8 6 0 0.144679 -1.471336 -1.451767 9 1 0 -1.885110 -2.506763 -0.123673 10 1 0 -3.687131 -1.229570 1.032335 11 1 0 -3.687431 1.228675 1.032757 12 1 0 -1.885691 2.506704 -0.122764 13 1 0 0.963985 1.048470 -2.015078 14 1 0 0.964115 -1.047184 -2.015630 15 1 0 0.154643 2.552647 -1.452133 16 1 0 0.155109 -2.551752 -1.453250 17 16 0 1.985121 0.000018 0.652881 18 8 0 3.152642 -0.000028 -0.130668 19 8 0 1.596368 -0.000658 2.002090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488447 0.000000 3 C 2.527227 1.473065 0.000000 4 C 2.874939 2.468752 1.346718 0.000000 5 C 2.468752 2.874939 2.438252 1.458258 0.000000 6 C 1.473065 2.527227 2.833125 2.438252 1.346718 7 C 1.344024 2.487517 3.781501 4.218435 3.674604 8 C 2.487517 1.344024 2.441365 3.674604 4.218434 9 H 3.499700 2.187605 1.090285 2.129727 3.441898 10 H 3.962737 3.470492 2.134039 1.089277 2.184326 11 H 3.470492 3.962737 3.393911 2.184325 1.089277 12 H 2.187605 3.499699 3.923328 3.441898 2.129727 13 H 2.146218 2.779482 4.227815 4.924994 4.604298 14 H 2.779484 2.146220 3.455023 4.604299 4.924995 15 H 2.137071 3.487793 4.664116 4.877057 4.042543 16 H 3.487794 2.137072 2.700477 4.042543 4.877057 17 S 3.248782 3.248700 4.207327 4.916927 4.917007 18 O 4.087757 4.087574 5.247949 6.105073 6.105215 19 O 3.791991 3.791780 4.328361 4.771189 4.771391 6 7 8 9 10 6 C 0.000000 7 C 2.441365 0.000000 8 C 3.781501 2.943566 0.000000 9 H 3.923328 4.659770 2.637420 0.000000 10 H 3.393912 5.305468 4.572962 2.492962 0.000000 11 H 2.134039 4.572963 5.305468 4.305716 2.458245 12 H 1.090285 2.637420 4.659770 5.013468 4.305716 13 H 3.455022 1.081351 2.708875 4.932994 6.009082 14 H 4.227817 2.708879 1.081352 3.718596 5.563941 15 H 2.700477 1.080467 4.023996 5.614537 5.936074 16 H 4.664116 4.023996 1.080467 2.435630 4.763309 17 S 4.207497 3.159476 3.159375 4.676074 5.816383 18 O 5.248260 3.600061 3.599707 5.626963 7.046052 19 O 4.328777 4.025175 4.024851 4.787496 5.510537 11 12 13 14 15 11 H 0.000000 12 H 2.492962 0.000000 13 H 5.563941 3.718595 0.000000 14 H 6.009083 4.932996 2.095654 0.000000 15 H 4.763309 2.435630 1.798469 3.732500 0.000000 16 H 5.936074 5.614538 3.732497 1.798468 5.104400 17 S 5.816507 4.676354 3.043020 3.043030 3.781223 18 O 7.046266 5.627483 3.072551 3.072339 4.153363 19 O 5.510844 4.788173 4.199788 4.199647 4.530959 16 17 18 19 16 H 0.000000 17 S 3.781039 0.000000 18 O 4.152797 1.406077 0.000000 19 O 4.530418 1.404100 2.640198 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5916438 0.6112121 0.6089910 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5581503178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000352 0.000000 -0.000497 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113592696140E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000261725 0.000005297 -0.000355415 2 6 -0.000261649 -0.000005081 -0.000355311 3 6 -0.000121018 0.000009610 -0.000129150 4 6 0.000050323 -0.000006806 0.000104761 5 6 0.000050301 0.000006799 0.000104786 6 6 -0.000121086 -0.000009523 -0.000129161 7 6 -0.000391402 -0.000011161 -0.000548087 8 6 -0.000391112 0.000011428 -0.000547724 9 1 -0.000011342 0.000001071 -0.000013498 10 1 0.000018905 0.000001493 0.000021793 11 1 0.000018905 -0.000001499 0.000021798 12 1 -0.000011353 -0.000001063 -0.000013497 13 1 -0.000040304 -0.000001802 -0.000055335 14 1 -0.000040273 0.000001831 -0.000055297 15 1 -0.000033713 -0.000001134 -0.000050359 16 1 -0.000033678 0.000001155 -0.000050314 17 16 0.000651465 0.000001368 0.001146208 18 8 0.000064002 -0.000000801 0.000203448 19 8 0.000864755 -0.000001182 0.000700354 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146208 RMS 0.000278699 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 39 Maximum DWI gradient std dev = 0.004589525 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.06100 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809580 0.744445 -0.844538 2 6 0 -0.809429 -0.743990 -0.844842 3 6 0 -1.902879 -1.416592 -0.122397 4 6 0 -2.874359 -0.729392 0.508174 5 6 0 -2.874532 0.728875 0.508434 6 6 0 -1.903204 1.416530 -0.121876 7 6 0 0.136369 1.472109 -1.462580 8 6 0 0.136628 -1.471210 -1.463241 9 1 0 -1.887839 -2.506760 -0.127005 10 1 0 -3.683790 -1.229562 1.038423 11 1 0 -3.684091 1.228664 1.038847 12 1 0 -1.888423 2.506703 -0.126097 13 1 0 0.954410 1.047820 -2.028331 14 1 0 0.954547 -1.046527 -2.028873 15 1 0 0.146382 2.552487 -1.464530 16 1 0 0.146858 -2.551586 -1.465635 17 16 0 1.990205 0.000029 0.661734 18 8 0 3.153743 -0.000042 -0.127694 19 8 0 1.609820 -0.000677 2.013355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488435 0.000000 3 C 2.527226 1.473076 0.000000 4 C 2.874950 2.468765 1.346713 0.000000 5 C 2.468765 2.874950 2.438255 1.458267 0.000000 6 C 1.473076 2.527226 2.833122 2.438255 1.346714 7 C 1.343983 2.487414 3.781430 4.218408 3.674618 8 C 2.487414 1.343983 2.441400 3.674618 4.218407 9 H 3.499690 2.187605 1.090281 2.129721 3.441901 10 H 3.962743 3.470507 2.134040 1.089271 2.184322 11 H 3.470507 3.962742 3.393903 2.184322 1.089271 12 H 2.187604 3.499689 3.923323 3.441900 2.129721 13 H 2.145941 2.778913 4.227294 4.924613 4.604096 14 H 2.778916 2.145943 3.454922 4.604097 4.924614 15 H 2.137117 3.487742 4.664159 4.877209 4.042780 16 H 3.487743 2.137118 2.700726 4.042780 4.877209 17 S 3.265242 3.265163 4.216370 4.921343 4.921421 18 O 4.095858 4.095668 5.251292 6.105268 6.105414 19 O 3.817886 3.817666 4.348023 4.785860 4.786068 6 7 8 9 10 6 C 0.000000 7 C 2.441400 0.000000 8 C 3.781430 2.943318 0.000000 9 H 3.923323 4.659675 2.637491 0.000000 10 H 3.393904 5.305437 4.572998 2.492970 0.000000 11 H 2.134040 4.572999 5.305436 4.305708 2.458226 12 H 1.090281 2.637491 4.659675 5.013463 4.305708 13 H 3.454921 1.081335 2.708063 4.932388 6.008690 14 H 4.227296 2.708067 1.081336 3.718675 5.563810 15 H 2.700726 1.080427 4.023709 5.614535 5.936235 16 H 4.664160 4.023709 1.080427 2.435966 4.763604 17 S 4.216533 3.180634 3.180536 4.684584 5.817904 18 O 5.251612 3.612990 3.612618 5.630381 7.044389 19 O 4.348451 4.052441 4.052096 4.805748 5.521138 11 12 13 14 15 11 H 0.000000 12 H 2.492970 0.000000 13 H 5.563809 3.718674 0.000000 14 H 6.008690 4.932391 2.094347 0.000000 15 H 4.763604 2.435966 1.798556 3.731557 0.000000 16 H 5.936235 5.614536 3.731553 1.798555 5.104073 17 S 5.818023 4.684853 3.067114 3.067121 3.799437 18 O 7.044609 5.630916 3.089903 3.089673 4.164944 19 O 5.521452 4.806445 4.226599 4.226440 4.555873 16 17 18 19 16 H 0.000000 17 S 3.799259 0.000000 18 O 4.164352 1.406065 0.000000 19 O 4.555301 1.404127 2.639657 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5817672 0.6096728 0.6059993 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2619728331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000356 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000075 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114832124504E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.56D-08 Max=3.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000250295 0.000005291 -0.000337628 2 6 -0.000250218 -0.000005083 -0.000337516 3 6 -0.000115681 0.000009257 -0.000123144 4 6 0.000044622 -0.000006364 0.000093565 5 6 0.000044601 0.000006362 0.000093582 6 6 -0.000115757 -0.000009172 -0.000123160 7 6 -0.000375853 -0.000010242 -0.000520588 8 6 -0.000375550 0.000010494 -0.000520217 9 1 -0.000010719 0.000001016 -0.000012641 10 1 0.000017600 0.000001417 0.000019891 11 1 0.000017601 -0.000001423 0.000019896 12 1 -0.000010729 -0.000001009 -0.000012642 13 1 -0.000039125 -0.000001473 -0.000052892 14 1 -0.000039093 0.000001500 -0.000052853 15 1 -0.000032321 -0.000000990 -0.000047533 16 1 -0.000032284 0.000001010 -0.000047487 17 16 0.000630765 0.000001479 0.001103153 18 8 0.000053041 -0.000000842 0.000187989 19 8 0.000839394 -0.000001227 0.000670224 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103153 RMS 0.000267549 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 45 Maximum DWI gradient std dev = 0.004653121 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.30530 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814989 0.744440 -0.851838 2 6 0 -0.814837 -0.743981 -0.852140 3 6 0 -1.905268 -1.416587 -0.125129 4 6 0 -2.873608 -0.729396 0.510255 5 6 0 -2.873781 0.728879 0.510515 6 6 0 -1.905595 1.416528 -0.124609 7 6 0 0.128299 1.472003 -1.473971 8 6 0 0.128564 -1.471098 -1.474623 9 1 0 -1.890544 -2.506754 -0.130268 10 1 0 -3.680561 -1.229554 1.044267 11 1 0 -3.680862 1.228654 1.044693 12 1 0 -1.891130 2.506699 -0.129359 13 1 0 0.944756 1.047234 -2.041617 14 1 0 0.944900 -1.045934 -2.042148 15 1 0 0.138120 2.552344 -1.476750 16 1 0 0.138605 -2.551437 -1.477844 17 16 0 1.995334 0.000042 0.670624 18 8 0 3.154737 -0.000056 -0.124843 19 8 0 1.623443 -0.000698 2.024635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488420 0.000000 3 C 2.527222 1.473087 0.000000 4 C 2.874961 2.468780 1.346710 0.000000 5 C 2.468780 2.874960 2.438255 1.458275 0.000000 6 C 1.473087 2.527222 2.833115 2.438255 1.346710 7 C 1.343946 2.487320 3.781366 4.218383 3.674630 8 C 2.487321 1.343946 2.441430 3.674629 4.218383 9 H 3.499677 2.187605 1.090278 2.129715 3.441901 10 H 3.962748 3.470522 2.134042 1.089266 2.184318 11 H 3.470522 3.962747 3.393895 2.184318 1.089266 12 H 2.187604 3.499677 3.923314 3.441901 2.129715 13 H 2.145684 2.778393 4.226816 4.924263 4.603906 14 H 2.778397 2.145686 3.454824 4.603907 4.924264 15 H 2.137159 3.487695 4.664197 4.877347 4.042993 16 H 3.487696 2.137160 2.700951 4.042993 4.877347 17 S 3.281758 3.281683 4.225489 4.925890 4.925964 18 O 4.103842 4.103644 5.254542 6.105426 6.105575 19 O 3.843862 3.843632 4.367840 4.800813 4.801027 6 7 8 9 10 6 C 0.000000 7 C 2.441430 0.000000 8 C 3.781366 2.943102 0.000000 9 H 3.923314 4.659589 2.637550 0.000000 10 H 3.393895 5.305408 4.573028 2.492977 0.000000 11 H 2.134042 4.573029 5.305407 4.305699 2.458208 12 H 1.090278 2.637550 4.659589 5.013453 4.305699 13 H 3.454822 1.081320 2.707332 4.931836 6.008328 14 H 4.226819 2.707337 1.081321 3.718739 5.563683 15 H 2.700951 1.080389 4.023455 5.614531 5.936380 16 H 4.664197 4.023455 1.080390 2.436268 4.763869 17 S 4.225644 3.201840 3.201745 4.693133 5.819562 18 O 5.254870 3.625800 3.625409 5.633686 7.042711 19 O 4.368281 4.079772 4.079405 4.824108 5.532058 11 12 13 14 15 11 H 0.000000 12 H 2.492977 0.000000 13 H 5.563682 3.718739 0.000000 14 H 6.008329 4.931839 2.093168 0.000000 15 H 4.763869 2.436268 1.798637 3.730707 0.000000 16 H 5.936380 5.614532 3.730703 1.798636 5.103781 17 S 5.819675 4.693390 3.091371 3.091377 3.817683 18 O 7.042936 5.634236 3.107226 3.106975 4.176407 19 O 5.532381 4.824827 4.253608 4.253429 4.580819 16 17 18 19 16 H 0.000000 17 S 3.817513 0.000000 18 O 4.175788 1.406052 0.000000 19 O 4.580215 1.404154 2.639151 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5720761 0.6081028 0.6030102 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9673939961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000360 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116020787670E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.88D-09 Max=7.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000240063 0.000005278 -0.000321749 2 6 -0.000239986 -0.000005081 -0.000321635 3 6 -0.000111019 0.000008930 -0.000117926 4 6 0.000039707 -0.000006002 0.000083840 5 6 0.000039680 0.000006005 0.000083852 6 6 -0.000111094 -0.000008850 -0.000117948 7 6 -0.000361647 -0.000009512 -0.000495727 8 6 -0.000361332 0.000009753 -0.000495342 9 1 -0.000010181 0.000000969 -0.000011917 10 1 0.000016459 0.000001354 0.000018235 11 1 0.000016460 -0.000001359 0.000018238 12 1 -0.000010192 -0.000000961 -0.000011918 13 1 -0.000038020 -0.000001211 -0.000050603 14 1 -0.000037987 0.000001235 -0.000050562 15 1 -0.000031042 -0.000000875 -0.000045004 16 1 -0.000031003 0.000000895 -0.000044958 17 16 0.000611460 0.000001600 0.001063686 18 8 0.000043363 -0.000000889 0.000174903 19 8 0.000816437 -0.000001278 0.000642534 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063686 RMS 0.000257441 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 43 Maximum DWI gradient std dev = 0.004737917 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.54960 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820399 0.744434 -0.859081 2 6 0 -0.820245 -0.743971 -0.859381 3 6 0 -1.907663 -1.416581 -0.127853 4 6 0 -2.872921 -0.729400 0.512206 5 6 0 -2.873095 0.728883 0.512466 6 6 0 -1.907992 1.416524 -0.127334 7 6 0 0.120220 1.471910 -1.485270 8 6 0 0.120492 -1.471000 -1.485913 9 1 0 -1.893230 -2.506746 -0.133474 10 1 0 -3.677433 -1.229546 1.049890 11 1 0 -3.677734 1.228645 1.050316 12 1 0 -1.893819 2.506693 -0.132566 13 1 0 0.935033 1.046702 -2.054918 14 1 0 0.935186 -1.045396 -2.055437 15 1 0 0.129860 2.552215 -1.488804 16 1 0 0.130355 -2.551302 -1.489884 17 16 0 2.000502 0.000057 0.679546 18 8 0 3.155627 -0.000072 -0.122100 19 8 0 1.637232 -0.000721 2.035922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488404 0.000000 3 C 2.527217 1.473098 0.000000 4 C 2.874971 2.468794 1.346707 0.000000 5 C 2.468794 2.874971 2.438254 1.458282 0.000000 6 C 1.473098 2.527216 2.833105 2.438255 1.346707 7 C 1.343912 2.487235 3.781306 4.218361 3.674639 8 C 2.487235 1.343912 2.441454 3.674639 4.218360 9 H 3.499663 2.187605 1.090275 2.129709 3.441899 10 H 3.962753 3.470536 2.134044 1.089261 2.184314 11 H 3.470536 3.962752 3.393886 2.184313 1.089261 12 H 2.187604 3.499663 3.923302 3.441899 2.129709 13 H 2.145445 2.777916 4.226378 4.923940 4.603728 14 H 2.777920 2.145448 3.454729 4.603730 4.923942 15 H 2.137198 3.487651 4.664229 4.877472 4.043187 16 H 3.487653 2.137199 2.701155 4.043187 4.877472 17 S 3.298326 3.298255 4.234680 4.930554 4.930624 18 O 4.111717 4.111511 5.257703 6.105543 6.105698 19 O 3.869916 3.869676 4.387809 4.816032 4.816253 6 7 8 9 10 6 C 0.000000 7 C 2.441455 0.000000 8 C 3.781306 2.942910 0.000000 9 H 3.923302 4.659510 2.637600 0.000000 10 H 3.393886 5.305381 4.573054 2.492984 0.000000 11 H 2.134044 4.573055 5.305380 4.305690 2.458192 12 H 1.090274 2.637600 4.659510 5.013440 4.305690 13 H 3.454727 1.081306 2.706671 4.931330 6.007993 14 H 4.226381 2.706676 1.081307 3.718793 5.563562 15 H 2.701155 1.080354 4.023227 5.614526 5.936511 16 H 4.664230 4.023228 1.080355 2.436540 4.764109 17 S 4.234827 3.223079 3.222989 4.701724 5.821342 18 O 5.258042 3.638497 3.638085 5.636888 7.041014 19 O 4.388265 4.107160 4.106768 4.842582 5.543278 11 12 13 14 15 11 H 0.000000 12 H 2.492984 0.000000 13 H 5.563561 3.718793 0.000000 14 H 6.007995 4.931333 2.092098 0.000000 15 H 4.764110 2.436541 1.798711 3.729937 0.000000 16 H 5.936511 5.614527 3.729933 1.798710 5.103517 17 S 5.821449 4.701967 3.115764 3.115766 3.835956 18 O 7.041245 5.637454 3.124509 3.124236 4.187758 19 O 5.543611 4.843324 4.280789 4.280588 4.605795 16 17 18 19 16 H 0.000000 17 S 3.835793 0.000000 18 O 4.187108 1.406041 0.000000 19 O 4.605155 1.404180 2.638671 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5625713 0.6065029 0.6000249 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6745121841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000363 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117163361085E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.89D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000230834 0.000005246 -0.000307443 2 6 -0.000230752 -0.000005053 -0.000307317 3 6 -0.000106880 0.000008636 -0.000113365 4 6 0.000035464 -0.000005677 0.000075357 5 6 0.000035440 0.000005680 0.000075367 6 6 -0.000106959 -0.000008557 -0.000113397 7 6 -0.000348512 -0.000008935 -0.000473045 8 6 -0.000348183 0.000009161 -0.000472651 9 1 -0.000009714 0.000000927 -0.000011299 10 1 0.000015461 0.000001294 0.000016781 11 1 0.000015461 -0.000001298 0.000016783 12 1 -0.000009724 -0.000000921 -0.000011301 13 1 -0.000036971 -0.000000996 -0.000048450 14 1 -0.000036937 0.000001019 -0.000048410 15 1 -0.000029857 -0.000000783 -0.000042717 16 1 -0.000029817 0.000000801 -0.000042668 17 16 0.000593210 0.000001731 0.001027185 18 8 0.000034719 -0.000000941 0.000163742 19 8 0.000795384 -0.000001335 0.000616846 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027185 RMS 0.000248177 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 45 Maximum DWI gradient std dev = 0.004842688 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.79390 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825812 0.744427 -0.866273 2 6 0 -0.825655 -0.743960 -0.866570 3 6 0 -1.910067 -1.416574 -0.130575 4 6 0 -2.872295 -0.729402 0.514037 5 6 0 -2.872469 0.728886 0.514297 6 6 0 -1.910398 1.416518 -0.130056 7 6 0 0.112135 1.471827 -1.496478 8 6 0 0.112414 -1.470911 -1.497111 9 1 0 -1.895904 -2.506737 -0.136637 10 1 0 -3.674395 -1.229539 1.055309 11 1 0 -3.674697 1.228636 1.055737 12 1 0 -1.896496 2.506686 -0.135730 13 1 0 0.925254 1.046217 -2.068218 14 1 0 0.925415 -1.044905 -2.068725 15 1 0 0.121606 2.552098 -1.500698 16 1 0 0.122113 -2.551179 -1.501764 17 16 0 2.005703 0.000073 0.688494 18 8 0 3.156418 -0.000089 -0.119452 19 8 0 1.651184 -0.000746 2.047213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488387 0.000000 3 C 2.527209 1.473108 0.000000 4 C 2.874981 2.468809 1.346704 0.000000 5 C 2.468809 2.874981 2.438253 1.458288 0.000000 6 C 1.473108 2.527209 2.833092 2.438253 1.346704 7 C 1.343880 2.487156 3.781250 4.218341 3.674648 8 C 2.487156 1.343880 2.441475 3.674648 4.218340 9 H 3.499647 2.187605 1.090272 2.129703 3.441896 10 H 3.962757 3.470551 2.134047 1.089256 2.184309 11 H 3.470551 3.962757 3.393876 2.184309 1.089256 12 H 2.187605 3.499646 3.923287 3.441896 2.129703 13 H 2.145223 2.777476 4.225973 4.923641 4.603562 14 H 2.777480 2.145226 3.454638 4.603564 4.923643 15 H 2.137235 3.487610 4.664257 4.877586 4.043365 16 H 3.487611 2.137236 2.701341 4.043364 4.877586 17 S 3.314943 3.314875 4.243939 4.935325 4.935390 18 O 4.119491 4.119276 5.260782 6.105619 6.105778 19 O 3.896048 3.895796 4.407929 4.831504 4.831731 6 7 8 9 10 6 C 0.000000 7 C 2.441476 0.000000 8 C 3.781250 2.942738 0.000000 9 H 3.923287 4.659437 2.637643 0.000000 10 H 3.393877 5.305356 4.573077 2.492991 0.000000 11 H 2.134047 4.573077 5.305356 4.305680 2.458176 12 H 1.090271 2.637644 4.659437 5.013423 4.305680 13 H 3.454637 1.081293 2.706068 4.930864 6.007683 14 H 4.225976 2.706073 1.081293 3.718838 5.563446 15 H 2.701341 1.080321 4.023021 5.614519 5.936630 16 H 4.664258 4.023022 1.080322 2.436788 4.764328 17 S 4.244077 3.244344 3.244258 4.710358 5.823231 18 O 5.261132 3.651082 3.650647 5.639994 7.039291 19 O 4.408401 4.134596 4.134178 4.861175 5.554782 11 12 13 14 15 11 H 0.000000 12 H 2.492991 0.000000 13 H 5.563445 3.718838 0.000000 14 H 6.007686 4.930867 2.091122 0.000000 15 H 4.764329 2.436788 1.798779 3.729235 0.000000 16 H 5.936630 5.614519 3.729231 1.798778 5.103277 17 S 5.823331 4.710585 3.140264 3.140264 3.854247 18 O 7.039529 5.640579 3.141742 3.141445 4.198998 19 O 5.555125 4.861942 4.308118 4.307894 4.630798 16 17 18 19 16 H 0.000000 17 S 3.854093 0.000000 18 O 4.198316 1.406031 0.000000 19 O 4.630119 1.404208 2.638213 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5532528 0.6048743 0.5970448 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3834183120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000366 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118263616325E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.85D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.46D-08 Max=3.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000222360 0.000005218 -0.000294389 2 6 -0.000222279 -0.000005032 -0.000294263 3 6 -0.000103181 0.000008364 -0.000109315 4 6 0.000031823 -0.000005415 0.000067890 5 6 0.000031797 0.000005421 0.000067894 6 6 -0.000103261 -0.000008289 -0.000109353 7 6 -0.000336239 -0.000008474 -0.000452142 8 6 -0.000335896 0.000008688 -0.000451733 9 1 -0.000009308 0.000000892 -0.000010768 10 1 0.000014582 0.000001244 0.000015492 11 1 0.000014582 -0.000001248 0.000015493 12 1 -0.000009319 -0.000000886 -0.000010771 13 1 -0.000035956 -0.000000820 -0.000046403 14 1 -0.000035919 0.000000843 -0.000046361 15 1 -0.000028751 -0.000000710 -0.000040636 16 1 -0.000028711 0.000000727 -0.000040588 17 16 0.000575731 0.000001870 0.000993103 18 8 0.000026873 -0.000000996 0.000154109 19 8 0.000775792 -0.000001398 0.000592742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993103 RMS 0.000239586 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 45 Maximum DWI gradient std dev = 0.004971436 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.03821 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831229 0.744419 -0.873417 2 6 0 -0.831069 -0.743948 -0.873711 3 6 0 -1.912481 -1.416566 -0.133299 4 6 0 -2.871721 -0.729405 0.515757 5 6 0 -2.871897 0.728888 0.516017 6 6 0 -1.912814 1.416512 -0.132781 7 6 0 0.104047 1.471752 -1.507596 8 6 0 0.104334 -1.470830 -1.508218 9 1 0 -1.898570 -2.506726 -0.139769 10 1 0 -3.671438 -1.229533 1.060543 11 1 0 -3.671741 1.228628 1.060972 12 1 0 -1.899166 2.506678 -0.138862 13 1 0 0.915427 1.045772 -2.081504 14 1 0 0.915599 -1.044453 -2.081997 15 1 0 0.113362 2.551991 -1.512442 16 1 0 0.113880 -2.551065 -1.513493 17 16 0 2.010932 0.000091 0.697466 18 8 0 3.157112 -0.000108 -0.116888 19 8 0 1.665296 -0.000773 2.058501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488368 0.000000 3 C 2.527200 1.473118 0.000000 4 C 2.874991 2.468825 1.346702 0.000000 5 C 2.468825 2.874990 2.438250 1.458293 0.000000 6 C 1.473118 2.527199 2.833078 2.438250 1.346702 7 C 1.343851 2.487082 3.781198 4.218323 3.674656 8 C 2.487083 1.343851 2.441494 3.674656 4.218322 9 H 3.499630 2.187605 1.090269 2.129697 3.441892 10 H 3.962761 3.470566 2.134050 1.089250 2.184304 11 H 3.470566 3.962761 3.393866 2.184304 1.089250 12 H 2.187605 3.499629 3.923270 3.441892 2.129697 13 H 2.145016 2.777069 4.225598 4.923364 4.603407 14 H 2.777073 2.145019 3.454552 4.603409 4.923366 15 H 2.137269 3.487569 4.664281 4.877691 4.043528 16 H 3.487570 2.137270 2.701511 4.043528 4.877691 17 S 3.331603 3.331540 4.253264 4.940191 4.940251 18 O 4.127169 4.126944 5.263782 6.105649 6.105813 19 O 3.922256 3.921991 4.428199 4.847215 4.847451 6 7 8 9 10 6 C 0.000000 7 C 2.441494 0.000000 8 C 3.781198 2.942582 0.000000 9 H 3.923270 4.659369 2.637681 0.000000 10 H 3.393867 5.305333 4.573097 2.492997 0.000000 11 H 2.134050 4.573098 5.305333 4.305669 2.458161 12 H 1.090268 2.637682 4.659369 5.013404 4.305669 13 H 3.454550 1.081280 2.705515 4.930432 6.007396 14 H 4.225601 2.705520 1.081281 3.718876 5.563337 15 H 2.701512 1.080290 4.022833 5.614510 5.936740 16 H 4.664282 4.022834 1.080291 2.437014 4.764530 17 S 4.253391 3.265623 3.265542 4.719036 5.825215 18 O 5.264144 3.663557 3.663096 5.643012 7.037537 19 O 4.428689 4.162075 4.161629 4.879891 5.566552 11 12 13 14 15 11 H 0.000000 12 H 2.492997 0.000000 13 H 5.563335 3.718876 0.000000 14 H 6.007398 4.930436 2.090225 0.000000 15 H 4.764530 2.437015 1.798843 3.728590 0.000000 16 H 5.936740 5.614511 3.728586 1.798841 5.103056 17 S 5.825308 4.719246 3.164846 3.164845 3.872552 18 O 7.037782 5.643617 3.158913 3.158590 4.210130 19 O 5.566907 4.880687 4.335574 4.335324 4.655828 16 17 18 19 16 H 0.000000 17 S 3.872408 0.000000 18 O 4.209412 1.406024 0.000000 19 O 4.655107 1.404237 2.637770 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441203 0.6032179 0.5940709 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0941990960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000368 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119324522172E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.81D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.72D-09 Max=7.07D-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 -0.000214503 0.000005160 -0.000282340 2 6 -0.000214421 -0.000004978 -0.000282209 3 6 -0.000099799 0.000008118 -0.000105671 4 6 0.000028661 -0.000005176 0.000061257 5 6 0.000028642 0.000005184 0.000061264 6 6 -0.000099888 -0.000008045 -0.000105723 7 6 -0.000324590 -0.000008094 -0.000432643 8 6 -0.000324233 0.000008295 -0.000432218 9 1 -0.000008943 0.000000862 -0.000010302 10 1 0.000013804 0.000001201 0.000014338 11 1 0.000013804 -0.000001204 0.000014340 12 1 -0.000008954 -0.000000856 -0.000010306 13 1 -0.000034963 -0.000000679 -0.000044451 14 1 -0.000034925 0.000000700 -0.000044410 15 1 -0.000027707 -0.000000651 -0.000038721 16 1 -0.000027664 0.000000667 -0.000038669 17 16 0.000558786 0.000002014 0.000960931 18 8 0.000019625 -0.000001054 0.000145659 19 8 0.000757269 -0.000001463 0.000569874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960931 RMS 0.000231515 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.005120177 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.28251 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.836649 0.744411 -0.880518 2 6 0 -0.836487 -0.743936 -0.880809 3 6 0 -1.914906 -1.416557 -0.136028 4 6 0 -2.871196 -0.729407 0.517374 5 6 0 -2.871372 0.728890 0.517635 6 6 0 -1.915241 1.416505 -0.135512 7 6 0 0.095960 1.471682 -1.518625 8 6 0 0.096256 -1.470755 -1.519236 9 1 0 -1.901234 -2.506715 -0.142878 10 1 0 -3.668553 -1.229526 1.065606 11 1 0 -3.668856 1.228620 1.066036 12 1 0 -1.901833 2.506668 -0.141973 13 1 0 0.905564 1.045360 -2.094761 14 1 0 0.905746 -1.044035 -2.095240 15 1 0 0.105130 2.551891 -1.524043 16 1 0 0.105661 -2.550959 -1.525077 17 16 0 2.016183 0.000111 0.706458 18 8 0 3.157709 -0.000129 -0.114399 19 8 0 1.679567 -0.000802 2.069784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488347 0.000000 3 C 2.527189 1.473128 0.000000 4 C 2.875000 2.468840 1.346700 0.000000 5 C 2.468840 2.874999 2.438246 1.458297 0.000000 6 C 1.473127 2.527189 2.833062 2.438247 1.346700 7 C 1.343824 2.487013 3.781148 4.218306 3.674664 8 C 2.487013 1.343824 2.441511 3.674663 4.218305 9 H 3.499611 2.187606 1.090266 2.129691 3.441887 10 H 3.962765 3.470580 2.134053 1.089245 2.184299 11 H 3.470580 3.962764 3.393856 2.184299 1.089245 12 H 2.187605 3.499610 3.923251 3.441887 2.129691 13 H 2.144823 2.776689 4.225248 4.923106 4.603261 14 H 2.776694 2.144825 3.454470 4.603263 4.923108 15 H 2.137301 3.487530 4.664301 4.877788 4.043680 16 H 3.487531 2.137302 2.701670 4.043679 4.877788 17 S 3.348302 3.348245 4.262651 4.945142 4.945197 18 O 4.134753 4.134517 5.266703 6.105627 6.105797 19 O 3.948540 3.948262 4.448619 4.863156 4.863401 6 7 8 9 10 6 C 0.000000 7 C 2.441511 0.000000 8 C 3.781148 2.942437 0.000000 9 H 3.923252 4.659304 2.637715 0.000000 10 H 3.393857 5.305312 4.573116 2.493003 0.000000 11 H 2.134053 4.573116 5.305311 4.305658 2.458146 12 H 1.090265 2.637716 4.659303 5.013384 4.305658 13 H 3.454468 1.081269 2.705003 4.930030 6.007127 14 H 4.225252 2.705008 1.081270 3.718909 5.563233 15 H 2.701670 1.080261 4.022658 5.614499 5.936841 16 H 4.664302 4.022659 1.080262 2.437224 4.764716 17 S 4.262767 3.286909 3.286835 4.727759 5.827282 18 O 5.267079 3.675920 3.675432 5.645944 7.035743 19 O 4.449127 4.189594 4.189116 4.898735 5.578577 11 12 13 14 15 11 H 0.000000 12 H 2.493003 0.000000 13 H 5.563232 3.718909 0.000000 14 H 6.007130 4.930035 2.089395 0.000000 15 H 4.764717 2.437225 1.798902 3.727993 0.000000 16 H 5.936840 5.614500 3.727988 1.798901 5.102850 17 S 5.827367 4.727950 3.189490 3.189486 3.890866 18 O 7.035997 5.646571 3.176010 3.175658 4.221154 19 O 5.578944 4.899561 4.363137 4.362861 4.680885 16 17 18 19 16 H 0.000000 17 S 3.890734 0.000000 18 O 4.220396 1.406019 0.000000 19 O 4.680119 1.404267 2.637339 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5351729 0.6015350 0.5911044 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8069358581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000370 0.000000 -0.000497 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120348351816E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.77D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.66D-09 Max=6.99D-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 -0.000207082 0.000005107 -0.000271055 2 6 -0.000206993 -0.000004929 -0.000270913 3 6 -0.000096673 0.000007893 -0.000102335 4 6 0.000025913 -0.000004984 0.000055304 5 6 0.000025887 0.000004995 0.000055301 6 6 -0.000096759 -0.000007825 -0.000102389 7 6 -0.000313409 -0.000007785 -0.000414242 8 6 -0.000313037 0.000007973 -0.000413804 9 1 -0.000008614 0.000000836 -0.000009892 10 1 0.000013105 0.000001161 0.000013291 11 1 0.000013105 -0.000001164 0.000013292 12 1 -0.000008626 -0.000000829 -0.000009897 13 1 -0.000033975 -0.000000561 -0.000042572 14 1 -0.000033935 0.000000582 -0.000042528 15 1 -0.000026705 -0.000000604 -0.000036934 16 1 -0.000026660 0.000000619 -0.000036882 17 16 0.000542164 0.000002171 0.000930222 18 8 0.000012809 -0.000001116 0.000138099 19 8 0.000739487 -0.000001539 0.000547935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930222 RMS 0.000223835 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 47 Maximum DWI gradient std dev = 0.005292184 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.52681 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.842075 0.744402 -0.887578 2 6 0 -0.841909 -0.743923 -0.887866 3 6 0 -1.917344 -1.416547 -0.138767 4 6 0 -2.870716 -0.729409 0.518895 5 6 0 -2.870892 0.728892 0.519156 6 6 0 -1.917681 1.416497 -0.138252 7 6 0 0.087877 1.471617 -1.529565 8 6 0 0.088182 -1.470684 -1.530164 9 1 0 -1.903898 -2.506703 -0.145973 10 1 0 -3.665733 -1.229520 1.070511 11 1 0 -3.666037 1.228613 1.070942 12 1 0 -1.904502 2.506658 -0.145070 13 1 0 0.895674 1.044976 -2.107977 14 1 0 0.895867 -1.043644 -2.108441 15 1 0 0.096913 2.551796 -1.535508 16 1 0 0.097458 -2.550859 -1.536524 17 16 0 2.021452 0.000134 0.715469 18 8 0 3.158207 -0.000152 -0.111979 19 8 0 1.693996 -0.000834 2.081058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488326 0.000000 3 C 2.527177 1.473137 0.000000 4 C 2.875008 2.468855 1.346698 0.000000 5 C 2.468855 2.875007 2.438242 1.458301 0.000000 6 C 1.473137 2.527177 2.833044 2.438243 1.346699 7 C 1.343800 2.486946 3.781101 4.218291 3.674672 8 C 2.486946 1.343800 2.441526 3.674671 4.218290 9 H 3.499591 2.187606 1.090263 2.129686 3.441882 10 H 3.962768 3.470594 2.134056 1.089240 2.184294 11 H 3.470594 3.962767 3.393846 2.184294 1.089240 12 H 2.187605 3.499590 3.923232 3.441882 2.129685 13 H 2.144642 2.776333 4.224921 4.922864 4.603125 14 H 2.776339 2.144645 3.454392 4.603127 4.922867 15 H 2.137331 3.487491 4.664318 4.877878 4.043821 16 H 3.487492 2.137332 2.701817 4.043821 4.877878 17 S 3.365038 3.364987 4.272098 4.950169 4.950218 18 O 4.142242 4.141995 5.269545 6.105549 6.105725 19 O 3.974900 3.974607 4.469188 4.879320 4.879574 6 7 8 9 10 6 C 0.000000 7 C 2.441527 0.000000 8 C 3.781101 2.942301 0.000000 9 H 3.923232 4.659241 2.637746 0.000000 10 H 3.393847 5.305292 4.573133 2.493009 0.000000 11 H 2.134057 4.573134 5.305291 4.305647 2.458133 12 H 1.090262 2.637747 4.659241 5.013362 4.305648 13 H 3.454390 1.081258 2.704525 4.929654 6.006875 14 H 4.224925 2.704531 1.081259 3.718939 5.563135 15 H 2.701817 1.080233 4.022493 5.614487 5.936934 16 H 4.664319 4.022494 1.080234 2.437418 4.764890 17 S 4.272200 3.308195 3.308127 4.736527 5.829424 18 O 5.269936 3.688168 3.687650 5.648793 7.033903 19 O 4.469717 4.217147 4.216636 4.917712 5.590847 11 12 13 14 15 11 H 0.000000 12 H 2.493009 0.000000 13 H 5.563134 3.718939 0.000000 14 H 6.006879 4.929659 2.088620 0.000000 15 H 4.764891 2.437420 1.798957 3.727435 0.000000 16 H 5.936934 5.614488 3.727431 1.798956 5.102656 17 S 5.829499 4.736698 3.214175 3.214169 3.909185 18 O 7.034165 5.649444 3.193017 3.192635 4.232068 19 O 5.591228 4.918572 4.390791 4.390485 4.705969 16 17 18 19 16 H 0.000000 17 S 3.909066 0.000000 18 O 4.231267 1.406016 0.000000 19 O 4.705153 1.404301 2.636916 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264098 0.5998265 0.5881464 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5217059207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000372 0.000000 -0.000497 Rot= 1.000000 0.000000 -0.000068 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121336787006E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.61D-09 Max=6.91D-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 -0.000199972 0.000005046 -0.000260351 2 6 -0.000199884 -0.000004872 -0.000260211 3 6 -0.000093703 0.000007687 -0.000099193 4 6 0.000023478 -0.000004825 0.000049881 5 6 0.000023456 0.000004836 0.000049880 6 6 -0.000093795 -0.000007620 -0.000099260 7 6 -0.000302535 -0.000007515 -0.000396668 8 6 -0.000302137 0.000007693 -0.000396199 9 1 -0.000008315 0.000000811 -0.000009527 10 1 0.000012467 0.000001124 0.000012323 11 1 0.000012468 -0.000001129 0.000012326 12 1 -0.000008330 -0.000000807 -0.000009534 13 1 -0.000032988 -0.000000464 -0.000040757 14 1 -0.000032945 0.000000485 -0.000040712 15 1 -0.000025736 -0.000000567 -0.000035250 16 1 -0.000025683 0.000000580 -0.000035190 17 16 0.000525712 0.000002330 0.000900590 18 8 0.000006273 -0.000001179 0.000131195 19 8 0.000722169 -0.000001614 0.000526658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900590 RMS 0.000216433 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005491904 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.77112 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.847504 0.744393 -0.894601 2 6 0 -0.847335 -0.743910 -0.894884 3 6 0 -1.919794 -1.416537 -0.141518 4 6 0 -2.870276 -0.729410 0.520325 5 6 0 -2.870453 0.728893 0.520585 6 6 0 -1.920134 1.416489 -0.141004 7 6 0 0.079800 1.471555 -1.540417 8 6 0 0.080117 -1.470616 -1.541002 9 1 0 -1.906567 -2.506691 -0.149062 10 1 0 -3.662973 -1.229514 1.075265 11 1 0 -3.663278 1.228605 1.075697 12 1 0 -1.907175 2.506648 -0.148161 13 1 0 0.885766 1.044616 -2.121141 14 1 0 0.885971 -1.043278 -2.121588 15 1 0 0.088713 2.551707 -1.546842 16 1 0 0.089274 -2.550764 -1.547838 17 16 0 2.026735 0.000159 0.724498 18 8 0 3.158602 -0.000177 -0.109625 19 8 0 1.708584 -0.000868 2.092321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488303 0.000000 3 C 2.527164 1.473145 0.000000 4 C 2.875016 2.468869 1.346697 0.000000 5 C 2.468869 2.875015 2.438238 1.458304 0.000000 6 C 1.473145 2.527164 2.833026 2.438239 1.346698 7 C 1.343777 2.486881 3.781055 4.218276 3.674680 8 C 2.486882 1.343777 2.441541 3.674679 4.218275 9 H 3.499570 2.187606 1.090260 2.129681 3.441876 10 H 3.962770 3.470608 2.134060 1.089235 2.184289 11 H 3.470608 3.962770 3.393836 2.184288 1.089235 12 H 2.187605 3.499569 3.923211 3.441876 2.129680 13 H 2.144472 2.775999 4.224612 4.922637 4.602997 14 H 2.776004 2.144475 3.454319 4.603000 4.922641 15 H 2.137359 3.487452 4.664332 4.877963 4.043955 16 H 3.487454 2.137360 2.701956 4.043954 4.877962 17 S 3.381806 3.381762 4.281600 4.955267 4.955308 18 O 4.149634 4.149374 5.272305 6.105406 6.105589 19 O 4.001337 4.001028 4.489909 4.895702 4.895966 6 7 8 9 10 6 C 0.000000 7 C 2.441542 0.000000 8 C 3.781054 2.942172 0.000000 9 H 3.923211 4.659181 2.637775 0.000000 10 H 3.393837 5.305273 4.573151 2.493014 0.000000 11 H 2.134060 4.573152 5.305272 4.305637 2.458119 12 H 1.090260 2.637776 4.659181 5.013339 4.305637 13 H 3.454317 1.081248 2.704076 4.929300 6.006639 14 H 4.224617 2.704081 1.081249 3.718966 5.563043 15 H 2.701956 1.080207 4.022337 5.614474 5.937022 16 H 4.664333 4.022338 1.080208 2.437601 4.765054 17 S 4.281689 3.329474 3.329413 4.745342 5.831630 18 O 5.272712 3.700295 3.699744 5.651558 7.032007 19 O 4.490461 4.244732 4.244184 4.936827 5.603356 11 12 13 14 15 11 H 0.000000 12 H 2.493014 0.000000 13 H 5.563041 3.718966 0.000000 14 H 6.006642 4.929305 2.087894 0.000000 15 H 4.765055 2.437603 1.799010 3.726911 0.000000 16 H 5.937021 5.614475 3.726907 1.799008 5.102471 17 S 5.831695 4.745489 3.238883 3.238874 3.927506 18 O 7.032279 5.652235 3.209919 3.209503 4.242868 19 O 5.603751 4.937724 4.418522 4.418183 4.731081 16 17 18 19 16 H 0.000000 17 S 3.927401 0.000000 18 O 4.242019 1.406017 0.000000 19 O 4.730210 1.404336 2.636497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178302 0.5980934 0.5851980 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2385824017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000373 0.000000 -0.000496 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122291017229E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.83D-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 -0.000193043 0.000004984 -0.000250032 2 6 -0.000192942 -0.000004813 -0.000249863 3 6 -0.000090883 0.000007493 -0.000096259 4 6 0.000021307 -0.000004680 0.000044901 5 6 0.000021283 0.000004691 0.000044894 6 6 -0.000090985 -0.000007429 -0.000096332 7 6 -0.000291846 -0.000007285 -0.000379713 8 6 -0.000291431 0.000007450 -0.000379242 9 1 -0.000008032 0.000000790 -0.000009181 10 1 0.000011877 0.000001094 0.000011426 11 1 0.000011879 -0.000001094 0.000011427 12 1 -0.000008042 -0.000000785 -0.000009187 13 1 -0.000031985 -0.000000384 -0.000038978 14 1 -0.000031938 0.000000401 -0.000038929 15 1 -0.000024779 -0.000000536 -0.000033635 16 1 -0.000024733 0.000000548 -0.000033581 17 16 0.000509291 0.000002502 0.000871720 18 8 -0.000000109 -0.000001252 0.000124783 19 8 0.000705109 -0.000001696 0.000505782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871720 RMS 0.000209224 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005717880 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.01542 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.852936 0.744383 -0.901586 2 6 0 -0.852764 -0.743896 -0.901865 3 6 0 -1.922259 -1.416527 -0.144283 4 6 0 -2.869874 -0.729411 0.521667 5 6 0 -2.870053 0.728895 0.521927 6 6 0 -1.922601 1.416480 -0.143772 7 6 0 0.071735 1.471496 -1.551179 8 6 0 0.072062 -1.470551 -1.551749 9 1 0 -1.909244 -2.506678 -0.152151 10 1 0 -3.660270 -1.229508 1.079877 11 1 0 -3.660575 1.228598 1.080310 12 1 0 -1.909856 2.506637 -0.151253 13 1 0 0.875849 1.044275 -2.134242 14 1 0 0.876068 -1.042931 -2.134670 15 1 0 0.080535 2.551621 -1.558048 16 1 0 0.081112 -2.550673 -1.559023 17 16 0 2.032027 0.000187 0.733544 18 8 0 3.158889 -0.000205 -0.107335 19 8 0 1.723333 -0.000906 2.103572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488279 0.000000 3 C 2.527150 1.473153 0.000000 4 C 2.875023 2.468884 1.346697 0.000000 5 C 2.468884 2.875022 2.438233 1.458306 0.000000 6 C 1.473153 2.527150 2.833007 2.438234 1.346697 7 C 1.343756 2.486819 3.781010 4.218263 3.674688 8 C 2.486819 1.343756 2.441556 3.674688 4.218262 9 H 3.499548 2.187606 1.090258 2.129676 3.441870 10 H 3.962772 3.470621 2.134064 1.089230 2.184283 11 H 3.470621 3.962771 3.393826 2.184283 1.089230 12 H 2.187606 3.499547 3.923190 3.441870 2.129675 13 H 2.144312 2.775682 4.224321 4.922424 4.602877 14 H 2.775688 2.144315 3.454250 4.602880 4.922428 15 H 2.137386 3.487414 4.664344 4.878042 4.044081 16 H 3.487415 2.137387 2.702087 4.044080 4.878042 17 S 3.398602 3.398565 4.291158 4.960428 4.960462 18 O 4.156921 4.156647 5.274978 6.105192 6.105383 19 O 4.027852 4.027525 4.510784 4.912301 4.912576 6 7 8 9 10 6 C 0.000000 7 C 2.441556 0.000000 8 C 3.781010 2.942047 0.000000 9 H 3.923190 4.659122 2.637803 0.000000 10 H 3.393827 5.305255 4.573168 2.493020 0.000000 11 H 2.134064 4.573169 5.305254 4.305626 2.458106 12 H 1.090257 2.637804 4.659122 5.013316 4.305626 13 H 3.454248 1.081239 2.703650 4.928965 6.006415 14 H 4.224326 2.703656 1.081240 3.718991 5.562956 15 H 2.702087 1.080183 4.022186 5.614459 5.937104 16 H 4.664345 4.022187 1.080184 2.437774 4.765208 17 S 4.291230 3.350739 3.350687 4.754203 5.833896 18 O 5.275403 3.712292 3.711705 5.654236 7.030049 19 O 4.511361 4.272346 4.271759 4.956087 5.616101 11 12 13 14 15 11 H 0.000000 12 H 2.493020 0.000000 13 H 5.562954 3.718991 0.000000 14 H 6.006419 4.928971 2.087207 0.000000 15 H 4.765210 2.437776 1.799059 3.726415 0.000000 16 H 5.937103 5.614460 3.726411 1.799058 5.102294 17 S 5.833949 4.754324 3.263596 3.263586 3.945824 18 O 7.030331 5.654942 3.226696 3.226243 4.253546 19 O 5.616513 4.957022 4.446312 4.445939 4.756221 16 17 18 19 16 H 0.000000 17 S 3.945735 0.000000 18 O 4.252646 1.406021 0.000000 19 O 4.755292 1.404375 2.636082 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094334 0.5963367 0.5822602 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9576395587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000375 0.000000 -0.000494 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123211833071E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.23D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.50D-09 Max=6.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000186239 0.000004890 -0.000240004 2 6 -0.000186138 -0.000004727 -0.000239834 3 6 -0.000088122 0.000007302 -0.000093388 4 6 0.000019309 -0.000004528 0.000040254 5 6 0.000019284 0.000004545 0.000040242 6 6 -0.000088218 -0.000007241 -0.000093465 7 6 -0.000281207 -0.000007067 -0.000363181 8 6 -0.000280779 0.000007222 -0.000362686 9 1 -0.000007762 0.000000770 -0.000008867 10 1 0.000011323 0.000001064 0.000010578 11 1 0.000011323 -0.000001066 0.000010578 12 1 -0.000007776 -0.000000765 -0.000008876 13 1 -0.000030959 -0.000000314 -0.000037233 14 1 -0.000030911 0.000000330 -0.000037184 15 1 -0.000023845 -0.000000509 -0.000032093 16 1 -0.000023793 0.000000521 -0.000032031 17 16 0.000492802 0.000002683 0.000843311 18 8 -0.000006384 -0.000001324 0.000118667 19 8 0.000688093 -0.000001786 0.000485211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843311 RMS 0.000202129 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005962491 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.25972 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.858371 0.744373 -0.908535 2 6 0 -0.858195 -0.743882 -0.908810 3 6 0 -1.924737 -1.416516 -0.147066 4 6 0 -2.869510 -0.729412 0.522922 5 6 0 -2.869690 0.728896 0.523182 6 6 0 -1.925083 1.416472 -0.146557 7 6 0 0.063684 1.471438 -1.561849 8 6 0 0.064023 -1.470488 -1.562404 9 1 0 -1.911929 -2.506665 -0.155245 10 1 0 -3.657621 -1.229502 1.084350 11 1 0 -3.657927 1.228591 1.084784 12 1 0 -1.912546 2.506626 -0.154350 13 1 0 0.865933 1.043952 -2.147267 14 1 0 0.866166 -1.042602 -2.147676 15 1 0 0.072380 2.551538 -1.569130 16 1 0 0.072975 -2.550585 -1.570083 17 16 0 2.037327 0.000219 0.742607 18 8 0 3.159062 -0.000235 -0.105110 19 8 0 1.738248 -0.000947 2.114808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488255 0.000000 3 C 2.527135 1.473161 0.000000 4 C 2.875029 2.468898 1.346696 0.000000 5 C 2.468897 2.875028 2.438229 1.458308 0.000000 6 C 1.473161 2.527135 2.832988 2.438229 1.346697 7 C 1.343736 2.486757 3.780966 4.218250 3.674697 8 C 2.486758 1.343736 2.441570 3.674697 4.218249 9 H 3.499526 2.187606 1.090255 2.129672 3.441863 10 H 3.962773 3.470634 2.134068 1.089225 2.184278 11 H 3.470634 3.962773 3.393817 2.184277 1.089225 12 H 2.187605 3.499525 3.923168 3.441863 2.129671 13 H 2.144161 2.775381 4.224044 4.922221 4.602763 14 H 2.775388 2.144165 3.454185 4.602767 4.922226 15 H 2.137412 3.487375 4.664354 4.878118 4.044201 16 H 3.487377 2.137413 2.702211 4.044201 4.878117 17 S 3.415421 3.415393 4.300768 4.965649 4.965675 18 O 4.164097 4.163807 5.277559 6.104900 6.105098 19 O 4.054447 4.054100 4.531818 4.929117 4.929405 6 7 8 9 10 6 C 0.000000 7 C 2.441571 0.000000 8 C 3.780966 2.941925 0.000000 9 H 3.923169 4.659065 2.637830 0.000000 10 H 3.393818 5.305238 4.573184 2.493026 0.000000 11 H 2.134068 4.573185 5.305237 4.305615 2.458094 12 H 1.090255 2.637831 4.659064 5.013292 4.305615 13 H 3.454183 1.081231 2.703245 4.928646 6.006203 14 H 4.224050 2.703251 1.081232 3.719015 5.562874 15 H 2.702212 1.080160 4.022040 5.614443 5.937182 16 H 4.664354 4.022041 1.080161 2.437938 4.765356 17 S 4.300823 3.371983 3.371940 4.763111 5.836217 18 O 5.278002 3.724148 3.723522 5.656823 7.028021 19 O 4.532421 4.299987 4.299357 4.975496 5.629084 11 12 13 14 15 11 H 0.000000 12 H 2.493026 0.000000 13 H 5.562872 3.719016 0.000000 14 H 6.006208 4.928652 2.086554 0.000000 15 H 4.765358 2.437940 1.799106 3.725944 0.000000 16 H 5.937181 5.614444 3.725938 1.799104 5.102123 17 S 5.836257 4.763203 3.288300 3.288287 3.964136 18 O 7.028314 5.657560 3.243328 3.242835 4.264095 19 O 5.629513 4.976475 4.474151 4.473739 4.781391 16 17 18 19 16 H 0.000000 17 S 3.964065 0.000000 18 O 4.263139 1.406028 0.000000 19 O 4.780398 1.404416 2.635668 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012191 0.5945570 0.5793338 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6789473064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000375 0.000000 -0.000493 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124099711447E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.61D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.16D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.44D-09 Max=6.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000179466 0.000004821 -0.000230157 2 6 -0.000179360 -0.000004660 -0.000229976 3 6 -0.000085405 0.000007124 -0.000090576 4 6 0.000017450 -0.000004418 0.000035872 5 6 0.000017423 0.000004436 0.000035854 6 6 -0.000085508 -0.000007064 -0.000090662 7 6 -0.000270580 -0.000006867 -0.000346944 8 6 -0.000270128 0.000007010 -0.000346428 9 1 -0.000007505 0.000000751 -0.000008564 10 1 0.000010792 0.000001035 0.000009770 11 1 0.000010793 -0.000001037 0.000009770 12 1 -0.000007520 -0.000000746 -0.000008573 13 1 -0.000029909 -0.000000254 -0.000035509 14 1 -0.000029859 0.000000269 -0.000035459 15 1 -0.000022907 -0.000000488 -0.000030585 16 1 -0.000022852 0.000000499 -0.000030522 17 16 0.000476199 0.000002869 0.000815183 18 8 -0.000012650 -0.000001405 0.000112750 19 8 0.000670993 -0.000001875 0.000464755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815183 RMS 0.000195098 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006242796 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.50403 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863807 0.744362 -0.915448 2 6 0 -0.863626 -0.743868 -0.915717 3 6 0 -1.927232 -1.416505 -0.149867 4 6 0 -2.869184 -0.729413 0.524092 5 6 0 -2.869364 0.728897 0.524351 6 6 0 -1.927581 1.416463 -0.149361 7 6 0 0.055651 1.471381 -1.572426 8 6 0 0.056004 -1.470426 -1.572964 9 1 0 -1.914626 -2.506652 -0.158348 10 1 0 -3.655026 -1.229497 1.088686 11 1 0 -3.655333 1.228584 1.089120 12 1 0 -1.915248 2.506615 -0.157456 13 1 0 0.856026 1.043643 -2.160206 14 1 0 0.856275 -1.042288 -2.160595 15 1 0 0.064252 2.551457 -1.580089 16 1 0 0.064867 -2.550499 -1.581017 17 16 0 2.042630 0.000253 0.751688 18 8 0 3.159110 -0.000269 -0.102953 19 8 0 1.753333 -0.000992 2.126030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488230 0.000000 3 C 2.527120 1.473168 0.000000 4 C 2.875035 2.468911 1.346696 0.000000 5 C 2.468911 2.875034 2.438223 1.458309 0.000000 6 C 1.473168 2.527119 2.832969 2.438224 1.346696 7 C 1.343718 2.486697 3.780923 4.218238 3.674707 8 C 2.486697 1.343718 2.441584 3.674706 4.218237 9 H 3.499502 2.187606 1.090253 2.129668 3.441857 10 H 3.962774 3.470646 2.134071 1.089219 2.184272 11 H 3.470646 3.962773 3.393807 2.184271 1.089219 12 H 2.187605 3.499501 3.923146 3.441857 2.129667 13 H 2.144019 2.775095 4.223780 4.922029 4.602656 14 H 2.775102 2.144023 3.454124 4.602660 4.922034 15 H 2.137436 3.487336 4.664361 4.878189 4.044317 16 H 3.487338 2.137437 2.702330 4.044316 4.878188 17 S 3.432261 3.432241 4.310430 4.970928 4.970944 18 O 4.171149 4.170843 5.280038 6.104520 6.104727 19 O 4.081123 4.080755 4.553015 4.946157 4.946458 6 7 8 9 10 6 C 0.000000 7 C 2.441585 0.000000 8 C 3.780923 2.941806 0.000000 9 H 3.923147 4.659008 2.637857 0.000000 10 H 3.393808 5.305222 4.573201 2.493032 0.000000 11 H 2.134072 4.573202 5.305221 4.305604 2.458081 12 H 1.090252 2.637858 4.659008 5.013268 4.305604 13 H 3.454122 1.081224 2.702856 4.928342 6.006002 14 H 4.223786 2.702863 1.081225 3.719039 5.562797 15 H 2.702331 1.080138 4.021898 5.614426 5.937255 16 H 4.664362 4.021899 1.080139 2.438094 4.765497 17 S 4.310465 3.393200 3.393168 4.772066 5.838590 18 O 5.280503 3.735848 3.735179 5.659313 7.025914 19 O 4.553648 4.327653 4.326975 4.995061 5.642310 11 12 13 14 15 11 H 0.000000 12 H 2.493032 0.000000 13 H 5.562795 3.719040 0.000000 14 H 6.006007 4.928349 2.085931 0.000000 15 H 4.765499 2.438097 1.799151 3.725492 0.000000 16 H 5.937254 5.614426 3.725486 1.799149 5.101956 17 S 5.838616 4.772127 3.312977 3.312962 3.982437 18 O 7.026220 5.660085 3.259791 3.259255 4.274504 19 O 5.642758 4.996088 4.502026 4.501573 4.806590 16 17 18 19 16 H 0.000000 17 S 3.982385 0.000000 18 O 4.273486 1.406037 0.000000 19 O 4.805527 1.404460 2.635256 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4931872 0.5927550 0.5764198 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4025775149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000376 0.000000 -0.000491 Rot= 1.000000 0.000000 -0.000064 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124954893540E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.07D-08 Max=2.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.59D-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 -0.000172687 0.000004720 -0.000220398 2 6 -0.000172581 -0.000004562 -0.000220214 3 6 -0.000082703 0.000006945 -0.000087785 4 6 0.000015675 -0.000004299 0.000031706 5 6 0.000015647 0.000004319 0.000031678 6 6 -0.000082808 -0.000006888 -0.000087879 7 6 -0.000259881 -0.000006659 -0.000330900 8 6 -0.000259395 0.000006791 -0.000330347 9 1 -0.000007253 0.000000731 -0.000008275 10 1 0.000010273 0.000001008 0.000008991 11 1 0.000010273 -0.000001011 0.000008991 12 1 -0.000007271 -0.000000728 -0.000008287 13 1 -0.000028825 -0.000000202 -0.000033797 14 1 -0.000028774 0.000000219 -0.000033747 15 1 -0.000021979 -0.000000469 -0.000029122 16 1 -0.000021915 0.000000478 -0.000029050 17 16 0.000459455 0.000003066 0.000787173 18 8 -0.000018952 -0.000001479 0.000106947 19 8 0.000653701 -0.000001981 0.000444315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787173 RMS 0.000188089 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006552828 at pt 143 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.74833 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.869241 0.744351 -0.922323 2 6 0 -0.869055 -0.743853 -0.922587 3 6 0 -1.929742 -1.416495 -0.152690 4 6 0 -2.868895 -0.729413 0.525175 5 6 0 -2.869077 0.728897 0.525434 6 6 0 -1.930095 1.416454 -0.152187 7 6 0 0.047642 1.471325 -1.582906 8 6 0 0.048009 -1.470364 -1.583425 9 1 0 -1.917337 -2.506639 -0.161463 10 1 0 -3.652488 -1.229491 1.092883 11 1 0 -3.652796 1.228578 1.093317 12 1 0 -1.917965 2.506604 -0.160576 13 1 0 0.846140 1.043347 -2.173047 14 1 0 0.846406 -1.041986 -2.173413 15 1 0 0.056155 2.551379 -1.590925 16 1 0 0.056792 -2.550415 -1.591825 17 16 0 2.047935 0.000292 0.760788 18 8 0 3.159025 -0.000306 -0.100869 19 8 0 1.768596 -0.001042 2.137235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488204 0.000000 3 C 2.527104 1.473175 0.000000 4 C 2.875039 2.468924 1.346697 0.000000 5 C 2.468924 2.875038 2.438218 1.458310 0.000000 6 C 1.473175 2.527103 2.832949 2.438219 1.346697 7 C 1.343701 2.486638 3.780881 4.218227 3.674716 8 C 2.486638 1.343701 2.441599 3.674716 4.218226 9 H 3.499479 2.187606 1.090250 2.129664 3.441850 10 H 3.962774 3.470657 2.134075 1.089214 2.184266 11 H 3.470657 3.962773 3.393797 2.184265 1.089214 12 H 2.187605 3.499478 3.923124 3.441850 2.129663 13 H 2.143884 2.774821 4.223527 4.921846 4.602555 14 H 2.774828 2.143888 3.454067 4.602559 4.921851 15 H 2.137460 3.487297 4.664368 4.878257 4.044428 16 H 3.487299 2.137461 2.702444 4.044427 4.878256 17 S 3.449116 3.449106 4.320143 4.976264 4.976270 18 O 4.178065 4.177740 5.282407 6.104044 6.104261 19 O 4.107882 4.107491 4.574382 4.963425 4.963741 6 7 8 9 10 6 C 0.000000 7 C 2.441600 0.000000 8 C 3.780881 2.941689 0.000000 9 H 3.923125 4.658952 2.637883 0.000000 10 H 3.393798 5.305206 4.573218 2.493039 0.000000 11 H 2.134076 4.573219 5.305205 4.305594 2.458069 12 H 1.090250 2.637884 4.658952 5.013243 4.305594 13 H 3.454065 1.081217 2.702483 4.928050 6.005809 14 H 4.223534 2.702490 1.081218 3.719063 5.562724 15 H 2.702445 1.080117 4.021758 5.614408 5.937326 16 H 4.664368 4.021760 1.080119 2.438245 4.765633 17 S 4.320157 3.414383 3.414362 4.781069 5.841016 18 O 5.282895 3.747377 3.746660 5.661698 7.023721 19 O 4.575048 4.355341 4.354611 5.014791 5.655786 11 12 13 14 15 11 H 0.000000 12 H 2.493039 0.000000 13 H 5.562722 3.719063 0.000000 14 H 6.005815 4.928057 2.085333 0.000000 15 H 4.765635 2.438248 1.799194 3.725058 0.000000 16 H 5.937325 5.614408 3.725052 1.799192 5.101793 17 S 5.841027 4.781095 3.337614 3.337596 4.000723 18 O 7.024041 5.662507 3.276060 3.275476 4.284759 19 O 5.656256 5.015871 4.529924 4.529424 4.831820 16 17 18 19 16 H 0.000000 17 S 4.000693 0.000000 18 O 4.283673 1.406050 0.000000 19 O 4.830680 1.404506 2.634844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4853381 0.5909313 0.5735189 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1286034217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000377 0.000000 -0.000490 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125777453874E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.97D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.30D-09 Max=6.50D-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 -0.000165849 0.000004628 -0.000210686 2 6 -0.000165733 -0.000004471 -0.000210479 3 6 -0.000080012 0.000006765 -0.000085009 4 6 0.000013952 -0.000004191 0.000027712 5 6 0.000013923 0.000004212 0.000027683 6 6 -0.000080131 -0.000006710 -0.000085117 7 6 -0.000249088 -0.000006454 -0.000314980 8 6 -0.000248573 0.000006576 -0.000314405 9 1 -0.000007003 0.000000713 -0.000007985 10 1 0.000009760 0.000000981 0.000008239 11 1 0.000009760 -0.000000982 0.000008238 12 1 -0.000007019 -0.000000709 -0.000007997 13 1 -0.000027714 -0.000000156 -0.000032100 14 1 -0.000027658 0.000000170 -0.000032045 15 1 -0.000021033 -0.000000451 -0.000027666 16 1 -0.000020970 0.000000460 -0.000027594 17 16 0.000442544 0.000003272 0.000759153 18 8 -0.000025314 -0.000001563 0.000101230 19 8 0.000636159 -0.000002089 0.000423807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759153 RMS 0.000181077 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006904307 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.99263 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.874672 0.744340 -0.929160 2 6 0 -0.874481 -0.743838 -0.929417 3 6 0 -1.932269 -1.416484 -0.155535 4 6 0 -2.868648 -0.729413 0.526171 5 6 0 -2.868831 0.728898 0.526428 6 6 0 -1.932626 1.416446 -0.155035 7 6 0 0.039660 1.471269 -1.593284 8 6 0 0.040044 -1.470304 -1.593782 9 1 0 -1.920062 -2.506626 -0.164593 10 1 0 -3.650010 -1.229485 1.096939 11 1 0 -3.650320 1.228571 1.097374 12 1 0 -1.920697 2.506593 -0.163712 13 1 0 0.836282 1.043063 -2.185779 14 1 0 0.836568 -1.041695 -2.186120 15 1 0 0.048093 2.551302 -1.601637 16 1 0 0.048755 -2.550333 -1.602507 17 16 0 2.053239 0.000335 0.769908 18 8 0 3.158794 -0.000346 -0.098864 19 8 0 1.784045 -0.001096 2.148424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488178 0.000000 3 C 2.527087 1.473181 0.000000 4 C 2.875044 2.468936 1.346697 0.000000 5 C 2.468936 2.875042 2.438213 1.458311 0.000000 6 C 1.473181 2.527086 2.832930 2.438214 1.346697 7 C 1.343685 2.486579 3.780840 4.218216 3.674727 8 C 2.486579 1.343685 2.441613 3.674726 4.218215 9 H 3.499455 2.187605 1.090248 2.129661 3.441844 10 H 3.962773 3.470668 2.134079 1.089209 2.184259 11 H 3.470668 3.962772 3.393787 2.184259 1.089209 12 H 2.187604 3.499454 3.923103 3.441843 2.129660 13 H 2.143756 2.774558 4.223285 4.921671 4.602459 14 H 2.774566 2.143761 3.454013 4.602463 4.921676 15 H 2.137482 3.487258 4.664372 4.878323 4.044535 16 H 3.487260 2.137484 2.702554 4.044534 4.878322 17 S 3.465982 3.465983 4.329907 4.981657 4.981652 18 O 4.184829 4.184484 5.284656 6.103463 6.103691 19 O 4.134727 4.134311 4.595926 4.980934 4.981266 6 7 8 9 10 6 C 0.000000 7 C 2.441614 0.000000 8 C 3.780839 2.941573 0.000000 9 H 3.923103 4.658897 2.637908 0.000000 10 H 3.393788 5.305191 4.573235 2.493045 0.000000 11 H 2.134079 4.573237 5.305189 4.305583 2.458056 12 H 1.090247 2.637910 4.658896 5.013219 4.305584 13 H 3.454011 1.081211 2.702123 4.927770 6.005625 14 H 4.223293 2.702130 1.081212 3.719086 5.562655 15 H 2.702555 1.080097 4.021621 5.614389 5.937393 16 H 4.664373 4.021623 1.080099 2.438390 4.765765 17 S 4.329897 3.435523 3.435515 4.790121 5.843497 18 O 5.285169 3.758715 3.757946 5.663969 7.021435 19 O 4.596628 4.383049 4.382262 5.034693 5.669525 11 12 13 14 15 11 H 0.000000 12 H 2.493045 0.000000 13 H 5.562652 3.719087 0.000000 14 H 6.005631 4.927778 2.084758 0.000000 15 H 4.765767 2.438393 1.799235 3.724640 0.000000 16 H 5.937392 5.614389 3.724634 1.799233 5.101634 17 S 5.843490 4.790109 3.362194 3.362174 4.018988 18 O 7.021770 5.664819 3.292109 3.291471 4.294845 19 O 5.670018 5.035831 4.557832 4.557283 4.857079 16 17 18 19 16 H 0.000000 17 S 4.018981 0.000000 18 O 4.293684 1.406064 0.000000 19 O 4.855854 1.404555 2.634433 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4776727 0.5890865 0.5706320 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8571001017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000377 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126567361390E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.82D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.21D-09 Max=6.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000158943 0.000004522 -0.000200979 2 6 -0.000158815 -0.000004369 -0.000200751 3 6 -0.000077313 0.000006583 -0.000082218 4 6 0.000012251 -0.000004083 0.000023865 5 6 0.000012218 0.000004108 0.000023834 6 6 -0.000077442 -0.000006529 -0.000082337 7 6 -0.000238170 -0.000006241 -0.000299136 8 6 -0.000237630 0.000006353 -0.000298542 9 1 -0.000006755 0.000000695 -0.000007698 10 1 0.000009247 0.000000953 0.000007507 11 1 0.000009248 -0.000000954 0.000007505 12 1 -0.000006770 -0.000000690 -0.000007711 13 1 -0.000026572 -0.000000113 -0.000030410 14 1 -0.000026511 0.000000125 -0.000030352 15 1 -0.000020082 -0.000000435 -0.000026228 16 1 -0.000020021 0.000000442 -0.000026157 17 16 0.000425497 0.000003480 0.000731065 18 8 -0.000031748 -0.000001647 0.000095562 19 8 0.000618311 -0.000002198 0.000403179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731065 RMS 0.000174045 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007301889 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.23694 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.880096 0.744329 -0.935954 2 6 0 -0.879899 -0.743823 -0.936205 3 6 0 -1.934815 -1.416473 -0.158403 4 6 0 -2.868444 -0.729413 0.527075 5 6 0 -2.868628 0.728898 0.527332 6 6 0 -1.935176 1.416437 -0.157908 7 6 0 0.031713 1.471215 -1.603556 8 6 0 0.032114 -1.470244 -1.604032 9 1 0 -1.922804 -2.506613 -0.167742 10 1 0 -3.647598 -1.229479 1.100850 11 1 0 -3.647908 1.228564 1.101285 12 1 0 -1.923446 2.506582 -0.166867 13 1 0 0.826465 1.042788 -2.198389 14 1 0 0.826772 -1.041415 -2.198703 15 1 0 0.040072 2.551226 -1.612221 16 1 0 0.040759 -2.550252 -1.613059 17 16 0 2.058540 0.000382 0.779048 18 8 0 3.158405 -0.000390 -0.096944 19 8 0 1.799688 -0.001156 2.159595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488152 0.000000 3 C 2.527070 1.473187 0.000000 4 C 2.875047 2.468948 1.346698 0.000000 5 C 2.468948 2.875046 2.438208 1.458311 0.000000 6 C 1.473187 2.527069 2.832910 2.438209 1.346698 7 C 1.343671 2.486521 3.780799 4.218206 3.674737 8 C 2.486521 1.343670 2.441627 3.674736 4.218204 9 H 3.499430 2.187605 1.090246 2.129658 3.441837 10 H 3.962771 3.470678 2.134083 1.089204 2.184253 11 H 3.470678 3.962770 3.393777 2.184252 1.089204 12 H 2.187604 3.499429 3.923081 3.441837 2.129657 13 H 2.143635 2.774305 4.223053 4.921504 4.602368 14 H 2.774314 2.143639 3.453962 4.602372 4.921509 15 H 2.137504 3.487219 4.664376 4.878386 4.044638 16 H 3.487221 2.137506 2.702660 4.044637 4.878384 17 S 3.482854 3.482867 4.339721 4.987110 4.987092 18 O 4.191424 4.191056 5.286772 6.102768 6.103008 19 O 4.161660 4.161216 4.617657 4.998694 4.999044 6 7 8 9 10 6 C 0.000000 7 C 2.441629 0.000000 8 C 3.780798 2.941459 0.000000 9 H 3.923082 4.658842 2.637934 0.000000 10 H 3.393779 5.305175 4.573252 2.493052 0.000000 11 H 2.134083 4.573254 5.305174 4.305573 2.458044 12 H 1.090245 2.637936 4.658842 5.013195 4.305573 13 H 3.453960 1.081206 2.701774 4.927500 6.005449 14 H 4.223061 2.701783 1.081207 3.719110 5.562590 15 H 2.702661 1.080079 4.021487 5.614369 5.937457 16 H 4.664377 4.021488 1.080081 2.438530 4.765891 17 S 4.339685 3.456614 3.456619 4.799222 5.846035 18 O 5.287314 3.769841 3.769016 5.666114 7.019049 19 O 4.618399 4.410773 4.409924 5.054776 5.683542 11 12 13 14 15 11 H 0.000000 12 H 2.493052 0.000000 13 H 5.562586 3.719110 0.000000 14 H 6.005455 4.927509 2.084204 0.000000 15 H 4.765894 2.438533 1.799275 3.724236 0.000000 16 H 5.937456 5.614370 3.724229 1.799273 5.101479 17 S 5.846009 4.799167 3.386702 3.386679 4.037225 18 O 7.019400 5.667011 3.307905 3.307210 4.304743 19 O 5.684060 5.055977 4.585740 4.585136 4.882367 16 17 18 19 16 H 0.000000 17 S 4.037245 0.000000 18 O 4.303500 1.406082 0.000000 19 O 4.881049 1.404606 2.634024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4701923 0.5872207 0.5677597 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5881469893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000377 0.000000 -0.000486 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127324531815E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.63D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.08D-09 Max=6.20D-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 -0.000151971 0.000004406 -0.000191267 2 6 -0.000151846 -0.000004253 -0.000191045 3 6 -0.000074574 0.000006387 -0.000079362 4 6 0.000010521 -0.000003955 0.000020133 5 6 0.000010493 0.000003981 0.000020089 6 6 -0.000074700 -0.000006337 -0.000079492 7 6 -0.000227107 -0.000006018 -0.000283336 8 6 -0.000226535 0.000006118 -0.000282698 9 1 -0.000006507 0.000000674 -0.000007418 10 1 0.000008731 0.000000925 0.000006792 11 1 0.000008730 -0.000000925 0.000006789 12 1 -0.000006529 -0.000000671 -0.000007435 13 1 -0.000025398 -0.000000077 -0.000028728 14 1 -0.000025337 0.000000090 -0.000028671 15 1 -0.000019140 -0.000000418 -0.000024824 16 1 -0.000019064 0.000000425 -0.000024741 17 16 0.000408375 0.000003705 0.000702886 18 8 -0.000038274 -0.000001737 0.000089926 19 8 0.000600132 -0.000002321 0.000382401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702886 RMS 0.000166989 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007753532 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.48124 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885511 0.744317 -0.942704 2 6 0 -0.885308 -0.743808 -0.942947 3 6 0 -1.937380 -1.416462 -0.161297 4 6 0 -2.868288 -0.729413 0.527884 5 6 0 -2.868474 0.728899 0.528139 6 6 0 -1.937746 1.416429 -0.160806 7 6 0 0.023805 1.471161 -1.613715 8 6 0 0.024227 -1.470185 -1.614166 9 1 0 -1.925564 -2.506600 -0.170909 10 1 0 -3.645258 -1.229474 1.104608 11 1 0 -3.645569 1.228558 1.105042 12 1 0 -1.926214 2.506571 -0.170042 13 1 0 0.816698 1.042523 -2.210864 14 1 0 0.817029 -1.041145 -2.211149 15 1 0 0.032095 2.551153 -1.622675 16 1 0 0.032813 -2.550174 -1.623475 17 16 0 2.063838 0.000435 0.788210 18 8 0 3.157843 -0.000439 -0.095120 19 8 0 1.815538 -0.001222 2.170748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488125 0.000000 3 C 2.527053 1.473193 0.000000 4 C 2.875050 2.468959 1.346698 0.000000 5 C 2.468959 2.875048 2.438202 1.458312 0.000000 6 C 1.473192 2.527052 2.832891 2.438204 1.346699 7 C 1.343657 2.486464 3.780758 4.218195 3.674747 8 C 2.486464 1.343656 2.441642 3.674746 4.218193 9 H 3.499405 2.187604 1.090244 2.129655 3.441830 10 H 3.962769 3.470688 2.134087 1.089199 2.184246 11 H 3.470688 3.962768 3.393767 2.184245 1.089199 12 H 2.187603 3.499404 3.923059 3.441830 2.129655 13 H 2.143519 2.774062 4.222829 4.921343 4.602281 14 H 2.774071 2.143524 3.453914 4.602286 4.921349 15 H 2.137526 3.487180 4.664379 4.878446 4.044739 16 H 3.487182 2.137527 2.702763 4.044737 4.878445 17 S 3.499726 3.499752 4.349587 4.992626 4.992594 18 O 4.197830 4.197437 5.288743 6.101950 6.102203 19 O 4.188684 4.188209 4.639583 5.016721 5.017091 6 7 8 9 10 6 C 0.000000 7 C 2.441643 0.000000 8 C 3.780758 2.941346 0.000000 9 H 3.923060 4.658788 2.637959 0.000000 10 H 3.393769 5.305161 4.573269 2.493059 0.000000 11 H 2.134087 4.573271 5.305159 4.305563 2.458032 12 H 1.090243 2.637961 4.658788 5.013171 4.305563 13 H 3.453911 1.081202 2.701437 4.927240 6.005279 14 H 4.222837 2.701446 1.081203 3.719133 5.562527 15 H 2.702764 1.080061 4.021354 5.614349 5.937519 16 H 4.664379 4.021356 1.080063 2.438665 4.766014 17 S 4.349523 3.477644 3.477664 4.808374 5.848637 18 O 5.289315 3.780731 3.779842 5.668122 7.016555 19 O 4.640369 4.438510 4.437591 5.075048 5.697854 11 12 13 14 15 11 H 0.000000 12 H 2.493058 0.000000 13 H 5.562524 3.719134 0.000000 14 H 6.005285 4.927249 2.083668 0.000000 15 H 4.766017 2.438669 1.799314 3.723845 0.000000 16 H 5.937517 5.614349 3.723838 1.799312 5.101326 17 S 5.848590 4.808272 3.411122 3.411096 4.055429 18 O 7.016925 5.669069 3.323418 3.322658 4.314434 19 O 5.698401 5.076320 4.613633 4.612968 4.907682 16 17 18 19 16 H 0.000000 17 S 4.055477 0.000000 18 O 4.313100 1.406101 0.000000 19 O 4.906260 1.404659 2.633617 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4628989 0.5853345 0.5649029 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3218318335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000377 0.000000 -0.000484 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128048869450E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.48D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.88D-09 Max=6.04D-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 -0.000144908 0.000004290 -0.000181541 2 6 -0.000144759 -0.000004138 -0.000181275 3 6 -0.000071845 0.000006189 -0.000076518 4 6 0.000008793 -0.000003839 0.000016527 5 6 0.000008756 0.000003870 0.000016485 6 6 -0.000071990 -0.000006140 -0.000076664 7 6 -0.000215946 -0.000005783 -0.000267605 8 6 -0.000215342 0.000005875 -0.000266950 9 1 -0.000006260 0.000000655 -0.000007130 10 1 0.000008202 0.000000895 0.000006095 11 1 0.000008205 -0.000000895 0.000006095 12 1 -0.000006277 -0.000000650 -0.000007145 13 1 -0.000024198 -0.000000042 -0.000027057 14 1 -0.000024131 0.000000051 -0.000026994 15 1 -0.000018172 -0.000000402 -0.000023409 16 1 -0.000018100 0.000000407 -0.000023326 17 16 0.000391184 0.000003931 0.000674572 18 8 -0.000044857 -0.000001828 0.000084375 19 8 0.000581645 -0.000002444 0.000361466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674572 RMS 0.000159912 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008271000 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.72554 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890914 0.744306 -0.949405 2 6 0 -0.890704 -0.743792 -0.949640 3 6 0 -1.939966 -1.416452 -0.164217 4 6 0 -2.868185 -0.729412 0.528593 5 6 0 -2.868373 0.728899 0.528846 6 6 0 -1.940338 1.416420 -0.163732 7 6 0 0.015944 1.471108 -1.623753 8 6 0 0.016387 -1.470127 -1.624177 9 1 0 -1.928344 -2.506586 -0.174098 10 1 0 -3.642998 -1.229468 1.108206 11 1 0 -3.643311 1.228551 1.108640 12 1 0 -1.929003 2.506560 -0.173239 13 1 0 0.806994 1.042267 -2.223190 14 1 0 0.807351 -1.040884 -2.223442 15 1 0 0.024170 2.551081 -1.632991 16 1 0 0.024920 -2.550097 -1.633751 17 16 0 2.069130 0.000493 0.797395 18 8 0 3.157092 -0.000493 -0.093400 19 8 0 1.831606 -0.001295 2.181879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488098 0.000000 3 C 2.527035 1.473198 0.000000 4 C 2.875052 2.468970 1.346699 0.000000 5 C 2.468969 2.875051 2.438197 1.458311 0.000000 6 C 1.473198 2.527034 2.832872 2.438198 1.346699 7 C 1.343644 2.486408 3.780719 4.218185 3.674758 8 C 2.486408 1.343643 2.441656 3.674757 4.218183 9 H 3.499380 2.187603 1.090241 2.129653 3.441824 10 H 3.962766 3.470697 2.134090 1.089193 2.184239 11 H 3.470697 3.962765 3.393758 2.184238 1.089194 12 H 2.187602 3.499379 3.923037 3.441824 2.129652 13 H 2.143408 2.773827 4.222613 4.921189 4.602198 14 H 2.773837 2.143414 3.453869 4.602203 4.921196 15 H 2.137546 3.487141 4.664380 4.878504 4.044836 16 H 3.487143 2.137548 2.702862 4.044834 4.878502 17 S 3.516594 3.516633 4.359505 4.998210 4.998163 18 O 4.204025 4.203605 5.290554 6.100997 6.101265 19 O 4.215801 4.215292 4.661715 5.035032 5.035424 6 7 8 9 10 6 C 0.000000 7 C 2.441658 0.000000 8 C 3.780718 2.941235 0.000000 9 H 3.923039 4.658735 2.637984 0.000000 10 H 3.393759 5.305146 4.573285 2.493065 0.000000 11 H 2.134091 4.573287 5.305144 4.305553 2.458019 12 H 1.090240 2.637986 4.658734 5.013147 4.305553 13 H 3.453866 1.081198 2.701111 4.926989 6.005116 14 H 4.222622 2.701121 1.081199 3.719156 5.562468 15 H 2.702863 1.080043 4.021225 5.614328 5.937578 16 H 4.664381 4.021227 1.080046 2.438795 4.766132 17 S 4.359409 3.498605 3.498641 4.817577 5.851309 18 O 5.291161 3.791359 3.790400 5.669980 7.013948 19 O 4.662550 4.466255 4.465260 5.095521 5.712484 11 12 13 14 15 11 H 0.000000 12 H 2.493065 0.000000 13 H 5.562464 3.719157 0.000000 14 H 6.005123 4.926999 2.083151 0.000000 15 H 4.766135 2.438800 1.799351 3.723468 0.000000 16 H 5.937576 5.614329 3.723460 1.799349 5.101177 17 S 5.851238 4.817423 3.435435 3.435406 4.073590 18 O 7.014338 5.670983 3.338610 3.337781 4.323895 19 O 5.713062 5.096871 4.641496 4.640765 4.933019 16 17 18 19 16 H 0.000000 17 S 4.073669 0.000000 18 O 4.322460 1.406121 0.000000 19 O 4.931485 1.404713 2.633213 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4557950 0.5834279 0.5620622 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0582445344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000377 0.000000 -0.000481 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128740313233E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.47D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.50D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137783 0.000004158 -0.000171808 2 6 -0.000137639 -0.000004002 -0.000171542 3 6 -0.000069085 0.000005976 -0.000073608 4 6 0.000007012 -0.000003712 0.000013027 5 6 0.000006977 0.000003743 0.000012971 6 6 -0.000069237 -0.000005928 -0.000073764 7 6 -0.000204670 -0.000005538 -0.000251934 8 6 -0.000204027 0.000005616 -0.000251235 9 1 -0.000006010 0.000000632 -0.000006844 10 1 0.000007668 0.000000865 0.000005417 11 1 0.000007667 -0.000000863 0.000005412 12 1 -0.000006032 -0.000000629 -0.000006864 13 1 -0.000022972 -0.000000009 -0.000025396 14 1 -0.000022903 0.000000020 -0.000025333 15 1 -0.000017213 -0.000000385 -0.000022022 16 1 -0.000017132 0.000000389 -0.000021931 17 16 0.000374030 0.000004175 0.000646189 18 8 -0.000051494 -0.000001928 0.000078894 19 8 0.000562843 -0.000002578 0.000340372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646189 RMS 0.000152826 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008864698 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.96984 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.896300 0.744294 -0.956054 2 6 0 -0.896082 -0.743777 -0.956278 3 6 0 -1.942575 -1.416441 -0.167164 4 6 0 -2.868143 -0.729412 0.529195 5 6 0 -2.868332 0.728899 0.529447 6 6 0 -1.942953 1.416412 -0.166686 7 6 0 0.008138 1.471056 -1.633663 8 6 0 0.008605 -1.470070 -1.634056 9 1 0 -1.931145 -2.506573 -0.177308 10 1 0 -3.640831 -1.229462 1.111633 11 1 0 -3.641146 1.228545 1.112066 12 1 0 -1.931814 2.506549 -0.176460 13 1 0 0.797366 1.042020 -2.235351 14 1 0 0.797751 -1.040631 -2.235568 15 1 0 0.016304 2.551010 -1.643164 16 1 0 0.017090 -2.550022 -1.643879 17 16 0 2.074417 0.000559 0.806604 18 8 0 3.156136 -0.000553 -0.091796 19 8 0 1.847905 -0.001376 2.192989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488071 0.000000 3 C 2.527017 1.473203 0.000000 4 C 2.875054 2.468980 1.346700 0.000000 5 C 2.468980 2.875052 2.438192 1.458311 0.000000 6 C 1.473202 2.527016 2.832853 2.438193 1.346700 7 C 1.343631 2.486353 3.780680 4.218176 3.674768 8 C 2.486353 1.343631 2.441670 3.674767 4.218173 9 H 3.499355 2.187602 1.090239 2.129652 3.441817 10 H 3.962763 3.470705 2.134094 1.089188 2.184232 11 H 3.470705 3.962761 3.393748 2.184231 1.089188 12 H 2.187601 3.499354 3.923016 3.441817 2.129651 13 H 2.143303 2.773601 4.222405 4.921041 4.602119 14 H 2.773612 2.143309 3.453826 4.602125 4.921048 15 H 2.137566 3.487102 4.664381 4.878560 4.044929 16 H 3.487105 2.137568 2.702957 4.044928 4.878558 17 S 3.533449 3.533504 4.369478 5.003869 5.003805 18 O 4.209985 4.209535 5.292190 6.099901 6.100185 19 O 4.243012 4.242465 4.684065 5.053647 5.054064 6 7 8 9 10 6 C 0.000000 7 C 2.441672 0.000000 8 C 3.780679 2.941126 0.000000 9 H 3.923017 4.658683 2.638008 0.000000 10 H 3.393750 5.305131 4.573302 2.493072 0.000000 11 H 2.134094 4.573304 5.305129 4.305543 2.458007 12 H 1.090238 2.638010 4.658682 5.013123 4.305543 13 H 3.453823 1.081195 2.700796 4.926746 6.004958 14 H 4.222415 2.700806 1.081196 3.719179 5.562411 15 H 2.702959 1.080027 4.021098 5.614307 5.937635 16 H 4.664382 4.021101 1.080029 2.438921 4.766247 17 S 4.369347 3.519485 3.519538 4.826833 5.854062 18 O 5.292835 3.801694 3.800657 5.671673 7.011220 19 O 4.684954 4.494003 4.492923 5.116204 5.727455 11 12 13 14 15 11 H 0.000000 12 H 2.493072 0.000000 13 H 5.562408 3.719180 0.000000 14 H 6.004966 4.926757 2.082651 0.000000 15 H 4.766250 2.438926 1.799388 3.723103 0.000000 16 H 5.937633 5.614308 3.723095 1.799385 5.101032 17 S 5.853965 4.826622 3.459623 3.459590 4.091698 18 O 7.011633 5.672738 3.353444 3.352536 4.333101 19 O 5.728069 5.117641 4.669315 4.668510 4.958377 16 17 18 19 16 H 0.000000 17 S 4.091811 0.000000 18 O 4.331554 1.406144 0.000000 19 O 4.956716 1.404768 2.632814 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4488837 0.5815010 0.5592385 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7974876174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000376 0.000000 -0.000478 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129398857195E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.47D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=6.15D-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 -0.000130605 0.000004012 -0.000162082 2 6 -0.000130457 -0.000003867 -0.000161795 3 6 -0.000066319 0.000005750 -0.000070676 4 6 0.000005193 -0.000003577 0.000009634 5 6 0.000005150 0.000003617 0.000009572 6 6 -0.000066487 -0.000005701 -0.000070845 7 6 -0.000193329 -0.000005275 -0.000236366 8 6 -0.000192635 0.000005348 -0.000235625 9 1 -0.000005762 0.000000610 -0.000006555 10 1 0.000007117 0.000000830 0.000004756 11 1 0.000007119 -0.000000829 0.000004751 12 1 -0.000005784 -0.000000605 -0.000006575 13 1 -0.000021727 0.000000018 -0.000023754 14 1 -0.000021655 -0.000000012 -0.000023687 15 1 -0.000016245 -0.000000367 -0.000020644 16 1 -0.000016161 0.000000372 -0.000020550 17 16 0.000356949 0.000004413 0.000617731 18 8 -0.000058151 -0.000002028 0.000073570 19 8 0.000543789 -0.000002708 0.000319140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617731 RMS 0.000145745 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009550799 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.21415 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901666 0.744283 -0.962643 2 6 0 -0.901439 -0.743761 -0.962857 3 6 0 -1.945209 -1.416430 -0.170140 4 6 0 -2.868168 -0.729411 0.529685 5 6 0 -2.868360 0.728899 0.529934 6 6 0 -1.945594 1.416404 -0.169670 7 6 0 0.000394 1.471006 -1.643433 8 6 0 0.000889 -1.470015 -1.643793 9 1 0 -1.933969 -2.506560 -0.180542 10 1 0 -3.638767 -1.229455 1.114878 11 1 0 -3.639084 1.228539 1.115309 12 1 0 -1.934649 2.506538 -0.179705 13 1 0 0.787827 1.041781 -2.247332 14 1 0 0.788245 -1.040387 -2.247508 15 1 0 0.008504 2.550942 -1.653184 16 1 0 0.009331 -2.549949 -1.653848 17 16 0 2.079695 0.000632 0.815838 18 8 0 3.154956 -0.000619 -0.090318 19 8 0 1.864450 -0.001465 2.204073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488044 0.000000 3 C 2.526999 1.473207 0.000000 4 C 2.875056 2.468990 1.346701 0.000000 5 C 2.468990 2.875054 2.438186 1.458310 0.000000 6 C 1.473207 2.526998 2.832834 2.438188 1.346702 7 C 1.343620 2.486298 3.780642 4.218166 3.674779 8 C 2.486299 1.343619 2.441684 3.674777 4.218163 9 H 3.499330 2.187600 1.090237 2.129650 3.441811 10 H 3.962759 3.470713 2.134097 1.089183 2.184225 11 H 3.470713 3.962757 3.393738 2.184224 1.089183 12 H 2.187599 3.499328 3.922995 3.441810 2.129649 13 H 2.143202 2.773384 4.222205 4.920899 4.602044 14 H 2.773395 2.143209 3.453785 4.602050 4.920906 15 H 2.137586 3.487065 4.664382 4.878614 4.045020 16 H 3.487067 2.137588 2.703050 4.045018 4.878612 17 S 3.550285 3.550358 4.379506 5.009611 5.009527 18 O 4.215686 4.215201 5.293635 6.098652 6.098954 19 O 4.270320 4.269730 4.706645 5.072588 5.073033 6 7 8 9 10 6 C 0.000000 7 C 2.441686 0.000000 8 C 3.780641 2.941020 0.000000 9 H 3.922996 4.658631 2.638031 0.000000 10 H 3.393740 5.305117 4.573317 2.493080 0.000000 11 H 2.134098 4.573320 5.305114 4.305533 2.457994 12 H 1.090236 2.638033 4.658630 5.013098 4.305533 13 H 3.453782 1.081192 2.700491 4.926512 6.004807 14 H 4.222216 2.700502 1.081194 3.719201 5.562357 15 H 2.703052 1.080011 4.020975 5.614286 5.937690 16 H 4.664383 4.020978 1.080014 2.439043 4.766358 17 S 4.379336 3.540269 3.540342 4.836144 5.856907 18 O 5.294323 3.811706 3.810583 5.673185 7.008367 19 O 4.707594 4.521745 4.520572 5.137108 5.742796 11 12 13 14 15 11 H 0.000000 12 H 2.493079 0.000000 13 H 5.562353 3.719203 0.000000 14 H 6.004815 4.926524 2.082169 0.000000 15 H 4.766362 2.439048 1.799423 3.722750 0.000000 16 H 5.937687 5.614287 3.722741 1.799420 5.100891 17 S 5.856781 4.835870 3.483665 3.483627 4.109743 18 O 7.008805 5.674320 3.367878 3.366884 4.342024 19 O 5.743449 5.138641 4.697072 4.696185 4.983749 16 17 18 19 16 H 0.000000 17 S 4.109893 0.000000 18 O 4.340352 1.406167 0.000000 19 O 4.981947 1.404825 2.632421 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4421692 0.5795540 0.5564324 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5396724146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000376 0.000000 -0.000475 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130024577516E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.46D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.24D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123413 0.000003870 -0.000152395 2 6 -0.000123260 -0.000003710 -0.000152107 3 6 -0.000063548 0.000005506 -0.000067705 4 6 0.000003306 -0.000003424 0.000006356 5 6 0.000003273 0.000003462 0.000006282 6 6 -0.000063721 -0.000005462 -0.000067894 7 6 -0.000181935 -0.000005008 -0.000220923 8 6 -0.000181195 0.000005064 -0.000220127 9 1 -0.000005513 0.000000583 -0.000006265 10 1 0.000006561 0.000000794 0.000004117 11 1 0.000006557 -0.000000791 0.000004111 12 1 -0.000005540 -0.000000582 -0.000006290 13 1 -0.000020467 0.000000046 -0.000022129 14 1 -0.000020385 -0.000000035 -0.000022055 15 1 -0.000015282 -0.000000349 -0.000019287 16 1 -0.000015189 0.000000352 -0.000019189 17 16 0.000340035 0.000004676 0.000589285 18 8 -0.000064803 -0.000002130 0.000068433 19 8 0.000524520 -0.000002863 0.000297783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589285 RMS 0.000138691 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010348481 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.45845 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.907007 0.744271 -0.969168 2 6 0 -0.906770 -0.743746 -0.969370 3 6 0 -1.947869 -1.416420 -0.173146 4 6 0 -2.868270 -0.729410 0.530053 5 6 0 -2.868465 0.728899 0.530299 6 6 0 -1.948262 1.416395 -0.172684 7 6 0 -0.007277 1.470957 -1.653053 8 6 0 -0.006751 -1.469960 -1.653374 9 1 0 -1.936818 -2.506547 -0.183800 10 1 0 -3.636822 -1.229449 1.117925 11 1 0 -3.637142 1.228532 1.118355 12 1 0 -1.937511 2.506527 -0.182977 13 1 0 0.778394 1.041551 -2.259112 14 1 0 0.778848 -1.040152 -2.259243 15 1 0 0.000779 2.550876 -1.663041 16 1 0 0.001653 -2.549878 -1.663648 17 16 0 2.084966 0.000713 0.825097 18 8 0 3.153532 -0.000693 -0.088980 19 8 0 1.881257 -0.001565 2.215129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488017 0.000000 3 C 2.526981 1.473212 0.000000 4 C 2.875057 2.468999 1.346703 0.000000 5 C 2.468999 2.875055 2.438180 1.458309 0.000000 6 C 1.473211 2.526980 2.832815 2.438182 1.346703 7 C 1.343609 2.486246 3.780604 4.218157 3.674789 8 C 2.486246 1.343608 2.441697 3.674787 4.218154 9 H 3.499304 2.187599 1.090235 2.129649 3.441804 10 H 3.962755 3.470720 2.134100 1.089177 2.184218 11 H 3.470720 3.962753 3.393727 2.184216 1.089177 12 H 2.187598 3.499303 3.922973 3.441804 2.129648 13 H 2.143106 2.773174 4.222012 4.920762 4.601971 14 H 2.773187 2.143113 3.453747 4.601978 4.920770 15 H 2.137605 3.487027 4.664382 4.878666 4.045108 16 H 3.487030 2.137607 2.703139 4.045106 4.878664 17 S 3.567095 3.567186 4.389592 5.015444 5.015340 18 O 4.221099 4.220576 5.294871 6.097240 6.097561 19 O 4.297724 4.297087 4.729469 5.091880 5.092355 6 7 8 9 10 6 C 0.000000 7 C 2.441699 0.000000 8 C 3.780603 2.940917 0.000000 9 H 3.922975 4.658580 2.638052 0.000000 10 H 3.393730 5.305103 4.573332 2.493087 0.000000 11 H 2.134101 4.573335 5.305100 4.305522 2.457981 12 H 1.090234 2.638056 4.658579 5.013074 4.305523 13 H 3.453743 1.081191 2.700196 4.926286 6.004661 14 H 4.222024 2.700208 1.081193 3.719223 5.562306 15 H 2.703141 1.079996 4.020855 5.614264 5.937742 16 H 4.664383 4.020858 1.079999 2.439159 4.766465 17 S 4.389379 3.560944 3.561036 4.845511 5.859856 18 O 5.295607 3.821359 3.820139 5.674501 7.005382 19 O 4.730484 4.549474 4.548195 5.158245 5.758537 11 12 13 14 15 11 H 0.000000 12 H 2.493086 0.000000 13 H 5.562301 3.719225 0.000000 14 H 6.004670 4.926299 2.081703 0.000000 15 H 4.766469 2.439165 1.799457 3.722410 0.000000 16 H 5.937739 5.614265 3.722400 1.799455 5.100754 17 S 5.859698 4.845166 3.507537 3.507491 4.127711 18 O 7.005848 5.675712 3.381867 3.380774 4.350635 19 O 5.759234 5.159887 4.724747 4.723767 5.009127 16 17 18 19 16 H 0.000000 17 S 4.127900 0.000000 18 O 4.348823 1.406191 0.000000 19 O 5.007167 1.404882 2.632035 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4356563 0.5775867 0.5536448 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2849255565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000375 0.000000 -0.000472 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130617648622E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=2.45D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.09D-09 Max=5.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116212 0.000003705 -0.000142759 2 6 -0.000116038 -0.000003549 -0.000142423 3 6 -0.000060804 0.000005249 -0.000064767 4 6 0.000001395 -0.000003266 0.000003213 5 6 0.000001343 0.000003310 0.000003131 6 6 -0.000060993 -0.000005203 -0.000064961 7 6 -0.000170560 -0.000004717 -0.000205670 8 6 -0.000169769 0.000004769 -0.000204837 9 1 -0.000005264 0.000000558 -0.000005970 10 1 0.000005986 0.000000754 0.000003504 11 1 0.000005986 -0.000000752 0.000003497 12 1 -0.000005291 -0.000000554 -0.000005995 13 1 -0.000019191 0.000000066 -0.000020529 14 1 -0.000019104 -0.000000061 -0.000020450 15 1 -0.000014312 -0.000000331 -0.000017940 16 1 -0.000014218 0.000000332 -0.000017835 17 16 0.000323361 0.000004935 0.000560907 18 8 -0.000071404 -0.000002233 0.000063555 19 8 0.000505087 -0.000003013 0.000276328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560907 RMS 0.000131688 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011278905 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.70275 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.912317 0.744260 -0.975621 2 6 0 -0.912069 -0.743730 -0.975809 3 6 0 -1.950560 -1.416409 -0.176182 4 6 0 -2.868459 -0.729409 0.530290 5 6 0 -2.868656 0.728899 0.530534 6 6 0 -1.950962 1.416387 -0.175731 7 6 0 -0.014865 1.470910 -1.662509 8 6 0 -0.014303 -1.469908 -1.662787 9 1 0 -1.939695 -2.506534 -0.187083 10 1 0 -3.635012 -1.229443 1.120761 11 1 0 -3.635335 1.228526 1.121189 12 1 0 -1.940403 2.506517 -0.186275 13 1 0 0.769083 1.041330 -2.270670 14 1 0 0.769579 -1.039925 -2.270751 15 1 0 -0.006860 2.550813 -1.672722 16 1 0 -0.005934 -2.549809 -1.673266 17 16 0 2.090227 0.000805 0.834381 18 8 0 3.151844 -0.000774 -0.087796 19 8 0 1.898343 -0.001677 2.226152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487990 0.000000 3 C 2.526962 1.473216 0.000000 4 C 2.875058 2.469009 1.346704 0.000000 5 C 2.469008 2.875055 2.438175 1.458308 0.000000 6 C 1.473216 2.526961 2.832796 2.438177 1.346704 7 C 1.343599 2.486194 3.780568 4.218148 3.674799 8 C 2.486195 1.343598 2.441710 3.674797 4.218144 9 H 3.499279 2.187597 1.090233 2.129648 3.441797 10 H 3.962750 3.470727 2.134103 1.089171 2.184210 11 H 3.470727 3.962748 3.393717 2.184208 1.089171 12 H 2.187596 3.499277 3.922952 3.441797 2.129646 13 H 2.143014 2.772972 4.221826 4.920631 4.601902 14 H 2.772986 2.143022 3.453710 4.601909 4.920639 15 H 2.137624 3.486991 4.664381 4.878716 4.045193 16 H 3.486994 2.137626 2.703225 4.045191 4.878713 17 S 3.583867 3.583979 4.399738 5.021379 5.021252 18 O 4.226195 4.225630 5.295882 6.095653 6.095998 19 O 4.325226 4.324536 4.752550 5.111550 5.112059 6 7 8 9 10 6 C 0.000000 7 C 2.441712 0.000000 8 C 3.780567 2.940818 0.000000 9 H 3.922953 4.658531 2.638073 0.000000 10 H 3.393720 5.305089 4.573346 2.493094 0.000000 11 H 2.134104 4.573350 5.305085 4.305512 2.457969 12 H 1.090231 2.638076 4.658530 5.013050 4.305513 13 H 3.453706 1.081190 2.699913 4.926068 6.004521 14 H 4.221839 2.699926 1.081192 3.719244 5.562256 15 H 2.703228 1.079981 4.020740 5.614243 5.937792 16 H 4.664382 4.020743 1.079984 2.439271 4.766567 17 S 4.399479 3.581491 3.581604 4.854936 5.862925 18 O 5.296670 3.830616 3.829287 5.675602 7.002261 19 O 4.753640 4.577178 4.575780 5.179628 5.774714 11 12 13 14 15 11 H 0.000000 12 H 2.493094 0.000000 13 H 5.562251 3.719246 0.000000 14 H 6.004530 4.926082 2.081255 0.000000 15 H 4.766572 2.439278 1.799491 3.722082 0.000000 16 H 5.937789 5.614244 3.722072 1.799488 5.100622 17 S 5.862731 4.854514 3.531212 3.531157 4.145585 18 O 7.002758 5.676899 3.395361 3.394159 4.358899 19 O 5.775459 5.181390 4.752315 4.751231 5.034503 16 17 18 19 16 H 0.000000 17 S 4.145819 0.000000 18 O 4.356932 1.406216 0.000000 19 O 5.032366 1.404939 2.631657 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293509 0.5755992 0.5508766 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0333851723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000374 0.000000 -0.000468 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131178356828E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.44D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.90D-09 Max=6.12D-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 -0.000109070 0.000003533 -0.000133224 2 6 -0.000108895 -0.000003364 -0.000132883 3 6 -0.000058045 0.000004969 -0.000061771 4 6 -0.000000596 -0.000003081 0.000000186 5 6 -0.000000635 0.000003127 0.000000103 6 6 -0.000058250 -0.000004926 -0.000061998 7 6 -0.000159200 -0.000004419 -0.000190615 8 6 -0.000158351 0.000004455 -0.000189724 9 1 -0.000005023 0.000000529 -0.000005684 10 1 0.000005404 0.000000714 0.000002911 11 1 0.000005401 -0.000000710 0.000002904 12 1 -0.000005051 -0.000000528 -0.000005711 13 1 -0.000017908 0.000000083 -0.000018960 14 1 -0.000017815 -0.000000074 -0.000018880 15 1 -0.000013360 -0.000000310 -0.000016625 16 1 -0.000013253 0.000000310 -0.000016512 17 16 0.000307054 0.000005226 0.000532710 18 8 -0.000077949 -0.000002350 0.000058981 19 8 0.000485543 -0.000003185 0.000254791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532710 RMS 0.000124762 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012375013 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94705 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.917593 0.744248 -0.981994 2 6 0 -0.917332 -0.743714 -0.982167 3 6 0 -1.953285 -1.416398 -0.179251 4 6 0 -2.868747 -0.729407 0.530388 5 6 0 -2.868948 0.728899 0.530628 6 6 0 -1.953697 1.416379 -0.178811 7 6 0 -0.022357 1.470865 -1.671785 8 6 0 -0.021756 -1.469857 -1.672014 9 1 0 -1.942603 -2.506520 -0.190391 10 1 0 -3.633356 -1.229436 1.123368 11 1 0 -3.633681 1.228520 1.123792 12 1 0 -1.943327 2.506506 -0.189602 13 1 0 0.759914 1.041116 -2.281983 14 1 0 0.760457 -1.039707 -2.282007 15 1 0 -0.014402 2.550752 -1.682214 16 1 0 -0.013416 -2.549743 -1.682685 17 16 0 2.095479 0.000907 0.843688 18 8 0 3.149870 -0.000866 -0.086778 19 8 0 1.915727 -0.001802 2.237135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487963 0.000000 3 C 2.526944 1.473220 0.000000 4 C 2.875058 2.469018 1.346705 0.000000 5 C 2.469017 2.875056 2.438169 1.458307 0.000000 6 C 1.473219 2.526943 2.832778 2.438171 1.346705 7 C 1.343589 2.486145 3.780533 4.218139 3.674808 8 C 2.486145 1.343588 2.441722 3.674806 4.218135 9 H 3.499253 2.187595 1.090231 2.129647 3.441791 10 H 3.962745 3.470733 2.134106 1.089165 2.184202 11 H 3.470733 3.962742 3.393706 2.184200 1.089166 12 H 2.187594 3.499251 3.922930 3.441790 2.129645 13 H 2.142926 2.772778 4.221648 4.920505 4.601836 14 H 2.772793 2.142935 3.453675 4.601844 4.920514 15 H 2.137643 3.486955 4.664380 4.878764 4.045275 16 H 3.486959 2.137645 2.703308 4.045272 4.878761 17 S 3.600593 3.600727 4.409948 5.027430 5.027277 18 O 4.230941 4.230329 5.296648 6.093884 6.094253 19 O 4.352825 4.352075 4.775903 5.131626 5.132173 6 7 8 9 10 6 C 0.000000 7 C 2.441724 0.000000 8 C 3.780531 2.940722 0.000000 9 H 3.922932 4.658483 2.638092 0.000000 10 H 3.393709 5.305075 4.573360 2.493101 0.000000 11 H 2.134107 4.573363 5.305071 4.305502 2.457956 12 H 1.090229 2.638095 4.658481 5.013026 4.305502 13 H 3.453671 1.081190 2.699641 4.925858 6.004386 14 H 4.221661 2.699655 1.081192 3.719264 5.562208 15 H 2.703311 1.079967 4.020629 5.614222 5.937840 16 H 4.664381 4.020632 1.079970 2.439379 4.766666 17 S 4.409636 3.601890 3.602026 4.864423 5.866133 18 O 5.297495 3.839435 3.837984 5.676471 6.999000 19 O 4.777078 4.604842 4.603311 5.201269 5.791362 11 12 13 14 15 11 H 0.000000 12 H 2.493101 0.000000 13 H 5.562203 3.719266 0.000000 14 H 6.004396 4.925873 2.080823 0.000000 15 H 4.766671 2.439385 1.799524 3.721767 0.000000 16 H 5.937836 5.614223 3.721756 1.799520 5.100494 17 S 5.865898 4.863914 3.554658 3.554593 4.163350 18 O 6.999532 5.677864 3.408306 3.406981 4.366782 19 O 5.792163 5.203168 4.779750 4.778549 5.059864 16 17 18 19 16 H 0.000000 17 S 4.163630 0.000000 18 O 4.364639 1.406241 0.000000 19 O 5.057527 1.404995 2.631289 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4232602 0.5735912 0.5481287 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7852135577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000373 0.000000 -0.000464 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131707107034E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.43D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.20D-09 Max=5.50D-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 -0.000101963 0.000003338 -0.000123812 2 6 -0.000101770 -0.000003168 -0.000123431 3 6 -0.000055363 0.000004672 -0.000058813 4 6 -0.000002604 -0.000002902 -0.000002690 5 6 -0.000002652 0.000002954 -0.000002784 6 6 -0.000055586 -0.000004628 -0.000059054 7 6 -0.000147944 -0.000004110 -0.000175847 8 6 -0.000147033 0.000004139 -0.000174903 9 1 -0.000004780 0.000000498 -0.000005391 10 1 0.000004808 0.000000669 0.000002348 11 1 0.000004806 -0.000000665 0.000002340 12 1 -0.000004811 -0.000000495 -0.000005420 13 1 -0.000016624 0.000000100 -0.000017422 14 1 -0.000016524 -0.000000093 -0.000017335 15 1 -0.000012410 -0.000000289 -0.000015330 16 1 -0.000012298 0.000000289 -0.000015211 17 16 0.000291139 0.000005523 0.000504697 18 8 -0.000084362 -0.000002467 0.000054807 19 8 0.000465972 -0.000003363 0.000233251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504697 RMS 0.000117940 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013657594 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.19134 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.922827 0.744237 -0.988277 2 6 0 -0.922551 -0.743699 -0.988432 3 6 0 -1.956047 -1.416387 -0.182352 4 6 0 -2.869148 -0.729406 0.530334 5 6 0 -2.869352 0.728899 0.530569 6 6 0 -1.956471 1.416372 -0.181926 7 6 0 -0.029740 1.470822 -1.680864 8 6 0 -0.029094 -1.469809 -1.681037 9 1 0 -1.945544 -2.506506 -0.193726 10 1 0 -3.631874 -1.229429 1.125726 11 1 0 -3.632204 1.228513 1.126147 12 1 0 -1.946287 2.506495 -0.192957 13 1 0 0.750908 1.040912 -2.293024 14 1 0 0.751504 -1.039497 -2.292983 15 1 0 -0.021833 2.550693 -1.691498 16 1 0 -0.020780 -2.549679 -1.691888 17 16 0 2.100719 0.001023 0.853018 18 8 0 3.147588 -0.000968 -0.085943 19 8 0 1.933427 -0.001943 2.248072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487936 0.000000 3 C 2.526926 1.473223 0.000000 4 C 2.875059 2.469026 1.346706 0.000000 5 C 2.469026 2.875056 2.438163 1.458305 0.000000 6 C 1.473223 2.526924 2.832759 2.438166 1.346707 7 C 1.343580 2.486096 3.780499 4.218131 3.674818 8 C 2.486097 1.343579 2.441733 3.674815 4.218127 9 H 3.499228 2.187593 1.090229 2.129646 3.441784 10 H 3.962739 3.470739 2.134109 1.089159 2.184194 11 H 3.470739 3.962737 3.393696 2.184192 1.089160 12 H 2.187592 3.499225 3.922909 3.441784 2.129645 13 H 2.142842 2.772591 4.221476 4.920384 4.601773 14 H 2.772607 2.142851 3.453641 4.601781 4.920394 15 H 2.137661 3.486920 4.664379 4.878810 4.045354 16 H 3.486924 2.137664 2.703388 4.045351 4.878807 17 S 3.617260 3.617418 4.420225 5.033610 5.033427 18 O 4.235306 4.234639 5.297149 6.091923 6.092320 19 O 4.380517 4.379700 4.799543 5.152140 5.152731 6 7 8 9 10 6 C 0.000000 7 C 2.441736 0.000000 8 C 3.780497 2.940631 0.000000 9 H 3.922911 4.658436 2.638109 0.000000 10 H 3.393699 5.305061 4.573372 2.493109 0.000000 11 H 2.134110 4.573376 5.305057 4.305492 2.457943 12 H 1.090227 2.638113 4.658434 5.013002 4.305492 13 H 3.453637 1.081191 2.699379 4.925655 6.004255 14 H 4.221490 2.699395 1.081193 3.719283 5.562163 15 H 2.703391 1.079953 4.020522 5.614201 5.937885 16 H 4.664380 4.020526 1.079957 2.439481 4.766761 17 S 4.419855 3.622116 3.622276 4.873974 5.869499 18 O 5.298064 3.847772 3.846183 5.677088 6.995596 19 O 4.800814 4.632451 4.630768 5.223182 5.808525 11 12 13 14 15 11 H 0.000000 12 H 2.493108 0.000000 13 H 5.562157 3.719285 0.000000 14 H 6.004266 4.925672 2.080409 0.000000 15 H 4.766766 2.439489 1.799556 3.721464 0.000000 16 H 5.937882 5.614203 3.721453 1.799552 5.100372 17 S 5.869220 4.873368 3.577840 3.577762 4.180982 18 O 6.996167 5.678590 3.420643 3.419179 4.374244 19 O 5.809388 5.225234 4.807021 4.805688 5.085195 16 17 18 19 16 H 0.000000 17 S 4.181314 0.000000 18 O 4.371904 1.406266 0.000000 19 O 5.082633 1.405052 2.630933 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4173924 0.5715626 0.5454022 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5405874860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000372 0.000000 -0.000459 Rot= 1.000000 0.000000 -0.000047 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132204426272E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.42D-08 Max=2.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.55D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094967 0.000003132 -0.000114556 2 6 -0.000094760 -0.000002955 -0.000114147 3 6 -0.000052711 0.000004354 -0.000055865 4 6 -0.000004662 -0.000002702 -0.000005421 5 6 -0.000004714 0.000002759 -0.000005526 6 6 -0.000052954 -0.000004310 -0.000056127 7 6 -0.000136811 -0.000003788 -0.000161389 8 6 -0.000135833 0.000003808 -0.000160382 9 1 -0.000004543 0.000000465 -0.000005102 10 1 0.000004205 0.000000621 0.000001816 11 1 0.000004203 -0.000000617 0.000001806 12 1 -0.000004577 -0.000000463 -0.000005134 13 1 -0.000015341 0.000000109 -0.000015927 14 1 -0.000015234 -0.000000104 -0.000015835 15 1 -0.000011475 -0.000000267 -0.000014067 16 1 -0.000011355 0.000000266 -0.000013939 17 16 0.000275740 0.000005838 0.000477005 18 8 -0.000090631 -0.000002593 0.000051079 19 8 0.000446421 -0.000003554 0.000211712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477005 RMS 0.000111250 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015171029 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.43564 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.928014 0.744226 -0.994460 2 6 0 -0.927721 -0.743683 -0.994595 3 6 0 -1.958851 -1.416376 -0.185488 4 6 0 -2.869676 -0.729404 0.530115 5 6 0 -2.869885 0.728900 0.530346 6 6 0 -1.959289 1.416364 -0.185077 7 6 0 -0.036999 1.470781 -1.689725 8 6 0 -0.036301 -1.469763 -1.689835 9 1 0 -1.948523 -2.506493 -0.197088 10 1 0 -3.630592 -1.229422 1.127813 11 1 0 -3.630925 1.228507 1.128230 12 1 0 -1.949289 2.506485 -0.196344 13 1 0 0.742090 1.040716 -2.303762 14 1 0 0.742747 -1.039295 -2.303647 15 1 0 -0.029138 2.550638 -1.700557 16 1 0 -0.028008 -2.549618 -1.700852 17 16 0 2.105949 0.001153 0.862367 18 8 0 3.144971 -0.001083 -0.085305 19 8 0 1.951465 -0.002103 2.258952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487909 0.000000 3 C 2.526907 1.473227 0.000000 4 C 2.875059 2.469035 1.346708 0.000000 5 C 2.469035 2.875056 2.438157 1.458303 0.000000 6 C 1.473227 2.526906 2.832740 2.438160 1.346708 7 C 1.343571 2.486050 3.780466 4.218123 3.674826 8 C 2.486050 1.343570 2.441743 3.674823 4.218118 9 H 3.499202 2.187590 1.090227 2.129646 3.441777 10 H 3.962734 3.470745 2.134111 1.089153 2.184186 11 H 3.470745 3.962730 3.393685 2.184183 1.089153 12 H 2.187589 3.499199 3.922887 3.441777 2.129644 13 H 2.142761 2.772412 4.221311 4.920268 4.601713 14 H 2.772429 2.142771 3.453609 4.601722 4.920279 15 H 2.137679 3.486887 4.664378 4.878855 4.045429 16 H 3.486891 2.137682 2.703464 4.045426 4.878851 17 S 3.633854 3.634039 4.430574 5.039935 5.039720 18 O 4.239252 4.238524 5.297366 6.089760 6.090189 19 O 4.408298 4.407405 4.823487 5.173127 5.173767 6 7 8 9 10 6 C 0.000000 7 C 2.441746 0.000000 8 C 3.780464 2.940544 0.000000 9 H 3.922890 4.658390 2.638124 0.000000 10 H 3.393688 5.305048 4.573383 2.493116 0.000000 11 H 2.134112 4.573387 5.305043 4.305481 2.457930 12 H 1.090225 2.638128 4.658389 5.012977 4.305482 13 H 3.453605 1.081193 2.699129 4.925460 6.004130 14 H 4.221327 2.699146 1.081195 3.719300 5.562118 15 H 2.703467 1.079939 4.020421 5.614180 5.937929 16 H 4.664379 4.020425 1.079943 2.439579 4.766852 17 S 4.430137 3.642143 3.642329 4.883593 5.873047 18 O 5.298357 3.855578 3.853833 5.677434 6.992048 19 O 4.824865 4.659982 4.658128 5.245379 5.826246 11 12 13 14 15 11 H 0.000000 12 H 2.493115 0.000000 13 H 5.562113 3.719303 0.000000 14 H 6.004142 4.925479 2.080011 0.000000 15 H 4.766858 2.439587 1.799587 3.721175 0.000000 16 H 5.937925 5.614182 3.721162 1.799583 5.100256 17 S 5.872717 4.882879 3.600718 3.600624 4.198457 18 O 6.992663 5.679059 3.432308 3.430687 4.381243 19 O 5.827179 5.247606 4.834089 4.832606 5.110478 16 17 18 19 16 H 0.000000 17 S 4.198845 0.000000 18 O 4.378679 1.406291 0.000000 19 O 5.107661 1.405107 2.630589 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4117573 0.5695129 0.5426982 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2997122676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000370 0.000000 -0.000453 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132670964003E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.41D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.69D-09 Max=5.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088105 0.000002907 -0.000105491 2 6 -0.000087885 -0.000002722 -0.000105049 3 6 -0.000050119 0.000004013 -0.000052956 4 6 -0.000006755 -0.000002481 -0.000007993 5 6 -0.000006812 0.000002544 -0.000008110 6 6 -0.000050383 -0.000003969 -0.000053241 7 6 -0.000125848 -0.000003455 -0.000147291 8 6 -0.000124796 0.000003466 -0.000146216 9 1 -0.000004312 0.000000430 -0.000004817 10 1 0.000003595 0.000000570 0.000001316 11 1 0.000003592 -0.000000565 0.000001306 12 1 -0.000004349 -0.000000428 -0.000004851 13 1 -0.000014065 0.000000115 -0.000014476 14 1 -0.000013950 -0.000000110 -0.000014378 15 1 -0.000010557 -0.000000245 -0.000012837 16 1 -0.000010428 0.000000242 -0.000012700 17 16 0.000260934 0.000006170 0.000449706 18 8 -0.000096718 -0.000002723 0.000047868 19 8 0.000426961 -0.000003760 0.000190210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449706 RMS 0.000104722 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.016960227 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.67993 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.933145 0.744216 -1.000530 2 6 0 -0.932833 -0.743667 -1.000642 3 6 0 -1.961702 -1.416364 -0.188660 4 6 0 -2.870350 -0.729401 0.529718 5 6 0 -2.870564 0.728900 0.529943 6 6 0 -1.962156 1.416356 -0.188267 7 6 0 -0.044116 1.470744 -1.698345 8 6 0 -0.043358 -1.469719 -1.698382 9 1 0 -1.951545 -2.506478 -0.200477 10 1 0 -3.629536 -1.229415 1.129604 11 1 0 -3.629874 1.228501 1.130016 12 1 0 -1.952337 2.506474 -0.199762 13 1 0 0.733487 1.040528 -2.314162 14 1 0 0.734214 -1.039102 -2.313963 15 1 0 -0.036301 2.550585 -1.709366 16 1 0 -0.035082 -2.549560 -1.709554 17 16 0 2.111167 0.001301 0.871730 18 8 0 3.141997 -0.001212 -0.084881 19 8 0 1.969861 -0.002284 2.269765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487883 0.000000 3 C 2.526889 1.473230 0.000000 4 C 2.875060 2.469043 1.346709 0.000000 5 C 2.469043 2.875056 2.438150 1.458301 0.000000 6 C 1.473230 2.526887 2.832721 2.438154 1.346709 7 C 1.343563 2.486006 3.780434 4.218116 3.674834 8 C 2.486006 1.343562 2.441752 3.674831 4.218110 9 H 3.499176 2.187588 1.090225 2.129646 3.441770 10 H 3.962728 3.470750 2.134113 1.089147 2.184177 11 H 3.470750 3.962724 3.393673 2.184174 1.089147 12 H 2.187587 3.499173 3.922865 3.441770 2.129644 13 H 2.142684 2.772239 4.221152 4.920157 4.601655 14 H 2.772258 2.142695 3.453579 4.601665 4.920169 15 H 2.137697 3.486855 4.664376 4.878897 4.045502 16 H 3.486860 2.137700 2.703538 4.045498 4.878893 17 S 3.650358 3.650574 4.440998 5.046425 5.046173 18 O 4.242742 4.241945 5.297280 6.087389 6.087854 19 O 4.436163 4.435183 4.847749 5.194623 5.195318 6 7 8 9 10 6 C 0.000000 7 C 2.441756 0.000000 8 C 3.780432 2.940463 0.000000 9 H 3.922868 4.658346 2.638137 0.000000 10 H 3.393677 5.305034 4.573393 2.493123 0.000000 11 H 2.134114 4.573398 5.305029 4.305470 2.457916 12 H 1.090223 2.638142 4.658344 5.012953 4.305471 13 H 3.453574 1.081195 2.698891 4.925273 6.004010 14 H 4.221170 2.698909 1.081198 3.719317 5.562076 15 H 2.703541 1.079926 4.020325 5.614160 5.937970 16 H 4.664378 4.020329 1.079931 2.439672 4.766938 17 S 4.440488 3.661938 3.662152 4.893283 5.876804 18 O 5.298355 3.862801 3.860879 5.677490 6.988355 19 O 4.849250 4.687409 4.685361 5.267876 5.844576 11 12 13 14 15 11 H 0.000000 12 H 2.493122 0.000000 13 H 5.562070 3.719319 0.000000 14 H 6.004022 4.925293 2.079630 0.000000 15 H 4.766945 2.439680 1.799618 3.720899 0.000000 16 H 5.937965 5.614162 3.720884 1.799614 5.100145 17 S 5.876418 4.892448 3.623245 3.623131 4.215747 18 O 6.989021 5.679253 3.443231 3.441430 4.387733 19 O 5.845588 5.270300 4.860912 4.859257 5.135690 16 17 18 19 16 H 0.000000 17 S 4.216196 0.000000 18 O 4.384914 1.406315 0.000000 19 O 5.132582 1.405162 2.630258 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4063665 0.5674420 0.5400180 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0628215317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000369 0.000000 -0.000447 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133107489922E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=2.54D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.75D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081399 0.000002668 -0.000096643 2 6 -0.000081164 -0.000002472 -0.000096165 3 6 -0.000047601 0.000003653 -0.000050087 4 6 -0.000008876 -0.000002251 -0.000010404 5 6 -0.000008938 0.000002320 -0.000010535 6 6 -0.000047889 -0.000003608 -0.000050397 7 6 -0.000115103 -0.000003112 -0.000133600 8 6 -0.000113971 0.000003114 -0.000132450 9 1 -0.000004090 0.000000392 -0.000004538 10 1 0.000002978 0.000000516 0.000000849 11 1 0.000002975 -0.000000510 0.000000838 12 1 -0.000004130 -0.000000391 -0.000004576 13 1 -0.000012801 0.000000115 -0.000013075 14 1 -0.000012677 -0.000000111 -0.000012971 15 1 -0.000009659 -0.000000221 -0.000011644 16 1 -0.000009520 0.000000217 -0.000011496 17 16 0.000246802 0.000006525 0.000422884 18 8 -0.000102593 -0.000002861 0.000045238 19 8 0.000407655 -0.000003983 0.000168772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422884 RMS 0.000098386 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 147 Maximum DWI gradient std dev = 0.019083417 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.92423 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.938214 0.744206 -1.006473 2 6 0 -0.937879 -0.743651 -1.006558 3 6 0 -1.964608 -1.416353 -0.191868 4 6 0 -2.871189 -0.729399 0.529127 5 6 0 -2.871410 0.728900 0.529344 6 6 0 -1.965080 1.416349 -0.191496 7 6 0 -0.051071 1.470709 -1.706695 8 6 0 -0.050245 -1.469677 -1.706650 9 1 0 -1.954615 -2.506464 -0.203896 10 1 0 -3.628737 -1.229407 1.131073 11 1 0 -3.629082 1.228495 1.131478 12 1 0 -1.955437 2.506464 -0.203213 13 1 0 0.725130 1.040349 -2.324184 14 1 0 0.725938 -1.038917 -2.323888 15 1 0 -0.043303 2.550536 -1.717899 16 1 0 -0.041981 -2.549504 -1.717964 17 16 0 2.116372 0.001470 0.881103 18 8 0 3.138638 -0.001358 -0.084689 19 8 0 1.988638 -0.002490 2.280496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487857 0.000000 3 C 2.526871 1.473234 0.000000 4 C 2.875060 2.469052 1.346710 0.000000 5 C 2.469051 2.875055 2.438144 1.458299 0.000000 6 C 1.473234 2.526869 2.832702 2.438148 1.346711 7 C 1.343555 2.485963 3.780403 4.218109 3.674842 8 C 2.485963 1.343554 2.441760 3.674838 4.218102 9 H 3.499151 2.187585 1.090223 2.129645 3.441763 10 H 3.962722 3.470755 2.134115 1.089140 2.184168 11 H 3.470755 3.962717 3.393662 2.184165 1.089140 12 H 2.187584 3.499147 3.922843 3.441763 2.129643 13 H 2.142610 2.772074 4.221000 4.920051 4.601600 14 H 2.772095 2.142622 3.453550 4.601611 4.920063 15 H 2.137714 3.486824 4.664374 4.878938 4.045572 16 H 3.486829 2.137718 2.703608 4.045568 4.878934 17 S 3.666755 3.667004 4.451503 5.053100 5.052807 18 O 4.245736 4.244860 5.296868 6.084803 6.085309 19 O 4.464099 4.463020 4.872345 5.216666 5.217426 6 7 8 9 10 6 C 0.000000 7 C 2.441764 0.000000 8 C 3.780401 2.940386 0.000000 9 H 3.922846 4.658304 2.638148 0.000000 10 H 3.393666 5.305021 4.573402 2.493130 0.000000 11 H 2.134116 4.573407 5.305014 4.305459 2.457903 12 H 1.090220 2.638153 4.658302 5.012928 4.305460 13 H 3.453544 1.081199 2.698664 4.925093 6.003894 14 H 4.221019 2.698684 1.081202 3.719332 5.562035 15 H 2.703612 1.079913 4.020235 5.614140 5.938009 16 H 4.664376 4.020239 1.079918 2.439759 4.767020 17 S 4.450911 3.681464 3.681707 4.903049 5.880801 18 O 5.298041 3.869384 3.867259 5.677235 6.984522 19 O 4.873986 4.714703 4.712431 5.290684 5.863566 11 12 13 14 15 11 H 0.000000 12 H 2.493129 0.000000 13 H 5.562028 3.719334 0.000000 14 H 6.003908 4.925115 2.079266 0.000000 15 H 4.767028 2.439769 1.799648 3.720635 0.000000 16 H 5.938004 5.614142 3.720619 1.799644 5.100040 17 S 5.880350 4.902078 3.645365 3.645227 4.232818 18 O 6.985244 5.679156 3.453333 3.451328 4.393664 19 O 5.864669 5.293334 4.887437 4.885585 5.160803 16 17 18 19 16 H 0.000000 17 S 4.233333 0.000000 18 O 4.390555 1.406339 0.000000 19 O 5.157361 1.405215 2.629942 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012335 0.5653493 0.5373630 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8301829216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000367 0.000000 -0.000440 Rot= 1.000000 0.000001 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133514889737E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.64D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.78D-09 Max=5.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074883 0.000002409 -0.000088041 2 6 -0.000074635 -0.000002201 -0.000087530 3 6 -0.000045169 0.000003271 -0.000047277 4 6 -0.000011021 -0.000002005 -0.000012652 5 6 -0.000011087 0.000002081 -0.000012796 6 6 -0.000045485 -0.000003225 -0.000047615 7 6 -0.000104614 -0.000002761 -0.000120353 8 6 -0.000103390 0.000002753 -0.000119119 9 1 -0.000003875 0.000000353 -0.000004263 10 1 0.000002360 0.000000459 0.000000418 11 1 0.000002356 -0.000000452 0.000000405 12 1 -0.000003919 -0.000000351 -0.000004305 13 1 -0.000011555 0.000000111 -0.000011728 14 1 -0.000011420 -0.000000107 -0.000011615 15 1 -0.000008785 -0.000000196 -0.000010489 16 1 -0.000008635 0.000000191 -0.000010330 17 16 0.000233433 0.000006904 0.000396622 18 8 -0.000108233 -0.000003008 0.000043246 19 8 0.000388558 -0.000004226 0.000147422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396622 RMS 0.000092270 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021606344 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.16852 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.943211 0.744196 -1.012272 2 6 0 -0.942850 -0.743635 -1.012326 3 6 0 -1.967574 -1.416341 -0.195114 4 6 0 -2.872216 -0.729396 0.528324 5 6 0 -2.872444 0.728900 0.528533 6 6 0 -1.968069 1.416342 -0.194767 7 6 0 -0.057843 1.470677 -1.714746 8 6 0 -0.056936 -1.469638 -1.714604 9 1 0 -1.957741 -2.506449 -0.207343 10 1 0 -3.628231 -1.229400 1.132186 11 1 0 -3.628583 1.228490 1.132584 12 1 0 -1.958597 2.506453 -0.206700 13 1 0 0.717055 1.040178 -2.333781 14 1 0 0.717956 -1.038740 -2.333374 15 1 0 -0.050120 2.550489 -1.726127 16 1 0 -0.048679 -2.549452 -1.726048 17 16 0 2.121564 0.001662 0.890478 18 8 0 3.134868 -0.001523 -0.084746 19 8 0 2.007818 -0.002726 2.291127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526853 1.473237 0.000000 4 C 2.875060 2.469060 1.346712 0.000000 5 C 2.469060 2.875055 2.438137 1.458297 0.000000 6 C 1.473237 2.526851 2.832682 2.438141 1.346712 7 C 1.343548 2.485923 3.780374 4.218102 3.674849 8 C 2.485923 1.343547 2.441768 3.674845 4.218094 9 H 3.499125 2.187582 1.090222 2.129645 3.441756 10 H 3.962715 3.470759 2.134116 1.089133 2.184159 11 H 3.470759 3.962711 3.393649 2.184156 1.089134 12 H 2.187580 3.499122 3.922821 3.441756 2.129643 13 H 2.142539 2.771916 4.220855 4.919950 4.601548 14 H 2.771939 2.142553 3.453522 4.601559 4.919963 15 H 2.137732 3.486794 4.664373 4.878978 4.045639 16 H 3.486800 2.137736 2.703675 4.045634 4.878973 17 S 3.683023 3.683309 4.462095 5.059984 5.059644 18 O 4.248191 4.247225 5.296113 6.081999 6.082552 19 O 4.492094 4.490900 4.897289 5.239299 5.240131 6 7 8 9 10 6 C 0.000000 7 C 2.441772 0.000000 8 C 3.780372 2.940315 0.000000 9 H 3.922825 4.658263 2.638157 0.000000 10 H 3.393654 5.305008 4.573409 2.493137 0.000000 11 H 2.134117 4.573415 5.305000 4.305448 2.457889 12 H 1.090218 2.638163 4.658261 5.012903 4.305449 13 H 3.453515 1.081203 2.698447 4.924920 6.003784 14 H 4.220876 2.698469 1.081207 3.719346 5.561996 15 H 2.703679 1.079900 4.020150 5.614121 5.938046 16 H 4.664375 4.020155 1.079906 2.439842 4.767099 17 S 4.461409 3.700677 3.700951 4.912897 5.885072 18 O 5.297397 3.875265 3.872908 5.676649 6.980552 19 O 4.899091 4.741823 4.739295 5.313816 5.883274 11 12 13 14 15 11 H 0.000000 12 H 2.493135 0.000000 13 H 5.561988 3.719348 0.000000 14 H 6.003798 4.924944 2.078918 0.000000 15 H 4.767107 2.439853 1.799678 3.720384 0.000000 16 H 5.938041 5.614123 3.720366 1.799673 5.099941 17 S 5.884549 4.911771 3.667016 3.666848 4.249630 18 O 6.981339 5.678751 3.462531 3.460291 4.398983 19 O 5.884482 5.316725 4.913603 4.911525 5.185783 16 17 18 19 16 H 0.000000 17 S 4.250217 0.000000 18 O 4.395541 1.406363 0.000000 19 O 5.181958 1.405267 2.629642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963742 0.5632343 0.5347351 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6021043716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_irc3.chk" B after Tr= -0.000364 0.000000 -0.000431 Rot= 1.000000 0.000001 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133894159892E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.72D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.78D-09 Max=5.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068592 0.000002132 -0.000079718 2 6 -0.000068317 -0.000001914 -0.000079161 3 6 -0.000042837 0.000002871 -0.000044537 4 6 -0.000013179 -0.000001746 -0.000014733 5 6 -0.000013254 0.000001828 -0.000014894 6 6 -0.000043179 -0.000002823 -0.000044904 7 6 -0.000094417 -0.000002400 -0.000107584 8 6 -0.000093097 0.000002386 -0.000106252 9 1 -0.000003670 0.000000311 -0.000003995 10 1 0.000001740 0.000000400 0.000000021 11 1 0.000001736 -0.000000392 0.000000008 12 1 -0.000003717 -0.000000310 -0.000004040 13 1 -0.000010328 0.000000103 -0.000010435 14 1 -0.000010184 -0.000000098 -0.000010314 15 1 -0.000007938 -0.000000171 -0.000009378 16 1 -0.000007775 0.000000166 -0.000009207 17 16 0.000220891 0.000007320 0.000370989 18 8 -0.000113611 -0.000003168 0.000041946 19 8 0.000369728 -0.000004495 0.000126189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370989 RMS 0.000086405 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.024604762 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.41281 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001496 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.41281 2 -0.01735 -14.16852 3 -0.01731 -13.92423 4 -0.01727 -13.67993 5 -0.01722 -13.43564 6 -0.01717 -13.19134 7 -0.01712 -12.94705 8 -0.01706 -12.70275 9 -0.01700 -12.45845 10 -0.01694 -12.21415 11 -0.01688 -11.96984 12 -0.01681 -11.72554 13 -0.01673 -11.48124 14 -0.01666 -11.23694 15 -0.01658 -10.99263 16 -0.01650 -10.74833 17 -0.01641 -10.50403 18 -0.01632 -10.25972 19 -0.01623 -10.01542 20 -0.01614 -9.77112 21 -0.01604 -9.52681 22 -0.01593 -9.28251 23 -0.01583 -9.03821 24 -0.01572 -8.79390 25 -0.01560 -8.54960 26 -0.01548 -8.30530 27 -0.01536 -8.06100 28 -0.01523 -7.81669 29 -0.01510 -7.57239 30 -0.01495 -7.32809 31 -0.01480 -7.08379 32 -0.01464 -6.83949 33 -0.01447 -6.59519 34 -0.01429 -6.35089 35 -0.01409 -6.10659 36 -0.01388 -5.86228 37 -0.01366 -5.61798 38 -0.01341 -5.37368 39 -0.01315 -5.12939 40 -0.01286 -4.88510 41 -0.01255 -4.64082 42 -0.01221 -4.39654 43 -0.01184 -4.15228 44 -0.01143 -3.90802 45 -0.01098 -3.66378 46 -0.01049 -3.41953 47 -0.00995 -3.17529 48 -0.00935 -2.93106 49 -0.00869 -2.68682 50 -0.00797 -2.44257 51 -0.00718 -2.19832 52 -0.00634 -1.95407 53 -0.00543 -1.70980 54 -0.00448 -1.46553 55 -0.00351 -1.22126 56 -0.00254 -0.97699 57 -0.00162 -0.73273 58 -0.00082 -0.48847 59 -0.00024 -0.24425 60 0.00000 0.00000 61 -0.00030 0.24426 62 -0.00137 0.48848 63 -0.00339 0.73274 64 -0.00647 0.97701 65 -0.01051 1.22129 66 -0.01535 1.46556 67 -0.02076 1.70983 68 -0.02654 1.95410 69 -0.03251 2.19837 70 -0.03852 2.44264 71 -0.04447 2.68692 72 -0.05023 2.93119 73 -0.05571 3.17545 74 -0.06081 3.41971 75 -0.06548 3.66395 76 -0.06963 3.90815 77 -0.07324 4.15229 78 -0.07630 4.39631 79 -0.07883 4.64017 80 -0.08093 4.88395 81 -0.08267 5.12778 82 -0.08414 5.37175 83 -0.08540 5.61580 84 -0.08647 5.85984 85 -0.08740 6.10382 86 -0.08822 6.34777 87 -0.08895 6.59174 88 -0.08962 6.83578 89 -0.09026 7.07992 90 -0.09086 7.32413 91 -0.09145 7.56838 92 -0.09202 7.81265 93 -0.09257 8.05694 94 -0.09310 8.30124 95 -0.09362 8.54554 96 -0.09413 8.78983 97 -0.09462 9.03414 98 -0.09509 9.27844 99 -0.09556 9.52274 100 -0.09601 9.76704 101 -0.09645 10.01134 102 -0.09687 10.25565 103 -0.09728 10.49995 104 -0.09768 10.74425 105 -0.09807 10.98855 106 -0.09844 11.23285 107 -0.09881 11.47716 108 -0.09916 11.72146 109 -0.09950 11.96576 110 -0.09983 12.21007 111 -0.10014 12.45437 112 -0.10045 12.69867 113 -0.10074 12.94297 114 -0.10103 13.18728 115 -0.10130 13.43158 116 -0.10157 13.67588 117 -0.10182 13.92019 118 -0.10206 14.16449 119 -0.10230 14.40879 120 -0.10252 14.65309 121 -0.10274 14.89740 122 -0.10295 15.14170 123 -0.10314 15.38600 124 -0.10333 15.63030 125 -0.10351 15.87461 126 -0.10368 16.11891 127 -0.10385 16.36321 128 -0.10400 16.60751 129 -0.10415 16.85182 130 -0.10429 17.09612 131 -0.10442 17.34042 132 -0.10455 17.58472 133 -0.10467 17.82903 134 -0.10478 18.07333 135 -0.10488 18.31763 136 -0.10498 18.56193 137 -0.10507 18.80624 138 -0.10515 19.05054 139 -0.10523 19.29484 140 -0.10529 19.53915 141 -0.10536 19.78345 142 -0.10541 20.02776 143 -0.10546 20.27206 144 -0.10551 20.51637 145 -0.10555 20.76067 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.943211 0.744196 -1.012272 2 6 0 -0.942850 -0.743635 -1.012326 3 6 0 -1.967574 -1.416341 -0.195114 4 6 0 -2.872216 -0.729396 0.528324 5 6 0 -2.872444 0.728900 0.528533 6 6 0 -1.968069 1.416342 -0.194767 7 6 0 -0.057843 1.470677 -1.714746 8 6 0 -0.056936 -1.469638 -1.714604 9 1 0 -1.957741 -2.506449 -0.207343 10 1 0 -3.628231 -1.229400 1.132186 11 1 0 -3.628583 1.228490 1.132584 12 1 0 -1.958597 2.506453 -0.206700 13 1 0 0.717055 1.040178 -2.333781 14 1 0 0.717956 -1.038740 -2.333374 15 1 0 -0.050120 2.550489 -1.726127 16 1 0 -0.048679 -2.549452 -1.726048 17 16 0 2.121564 0.001662 0.890478 18 8 0 3.134868 -0.001523 -0.084746 19 8 0 2.007818 -0.002726 2.291127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526853 1.473237 0.000000 4 C 2.875060 2.469060 1.346712 0.000000 5 C 2.469060 2.875055 2.438137 1.458297 0.000000 6 C 1.473237 2.526851 2.832682 2.438141 1.346712 7 C 1.343548 2.485923 3.780374 4.218102 3.674849 8 C 2.485923 1.343547 2.441768 3.674845 4.218094 9 H 3.499125 2.187582 1.090222 2.129645 3.441756 10 H 3.962715 3.470759 2.134116 1.089133 2.184159 11 H 3.470759 3.962711 3.393649 2.184156 1.089134 12 H 2.187580 3.499122 3.922821 3.441756 2.129643 13 H 2.142539 2.771916 4.220855 4.919950 4.601548 14 H 2.771939 2.142553 3.453522 4.601559 4.919963 15 H 2.137732 3.486794 4.664373 4.878978 4.045639 16 H 3.486800 2.137736 2.703675 4.045634 4.878973 17 S 3.683023 3.683309 4.462095 5.059984 5.059644 18 O 4.248191 4.247225 5.296113 6.081999 6.082552 19 O 4.492094 4.490900 4.897289 5.239299 5.240131 6 7 8 9 10 6 C 0.000000 7 C 2.441772 0.000000 8 C 3.780372 2.940315 0.000000 9 H 3.922825 4.658263 2.638157 0.000000 10 H 3.393654 5.305008 4.573409 2.493137 0.000000 11 H 2.134117 4.573415 5.305000 4.305448 2.457889 12 H 1.090218 2.638163 4.658261 5.012903 4.305449 13 H 3.453515 1.081203 2.698447 4.924920 6.003784 14 H 4.220876 2.698469 1.081207 3.719346 5.561996 15 H 2.703679 1.079900 4.020150 5.614121 5.938046 16 H 4.664375 4.020155 1.079906 2.439842 4.767099 17 S 4.461409 3.700677 3.700951 4.912897 5.885072 18 O 5.297397 3.875265 3.872908 5.676649 6.980552 19 O 4.899091 4.741823 4.739295 5.313816 5.883274 11 12 13 14 15 11 H 0.000000 12 H 2.493135 0.000000 13 H 5.561988 3.719348 0.000000 14 H 6.003798 4.924944 2.078918 0.000000 15 H 4.767107 2.439853 1.799678 3.720384 0.000000 16 H 5.938041 5.614123 3.720366 1.799673 5.099941 17 S 5.884549 4.911771 3.667016 3.666848 4.249630 18 O 6.981339 5.678751 3.462531 3.460291 4.398983 19 O 5.884482 5.316725 4.913603 4.911525 5.185783 16 17 18 19 16 H 0.000000 17 S 4.250217 0.000000 18 O 4.395541 1.406363 0.000000 19 O 5.181958 1.405267 2.629642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963742 0.5632343 0.5347351 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56232 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32381 Alpha virt. eigenvalues -- -0.03313 -0.01611 0.01398 0.03361 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11232 0.13537 0.13851 0.14948 Alpha virt. eigenvalues -- 0.16351 0.18497 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21034 0.21336 0.21539 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.946301 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946411 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174280 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133069 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.132993 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174378 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.369125 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.369032 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847561 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851636 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851647 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847570 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.836011 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836001 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841580 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841563 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.856726 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.576386 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 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.567730 Mulliken charges: 1 1 C 0.053699 2 C 0.053589 3 C -0.174280 4 C -0.133069 5 C -0.132993 6 C -0.174378 7 C -0.369125 8 C -0.369032 9 H 0.152439 10 H 0.148364 11 H 0.148353 12 H 0.152430 13 H 0.163989 14 H 0.163999 15 H 0.158420 16 H 0.158437 17 S 1.143274 18 O -0.576386 19 O -0.567730 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053699 2 C 0.053589 3 C -0.021841 4 C 0.015295 5 C 0.015360 6 C -0.021948 7 C -0.046716 8 C -0.046596 17 S 1.143274 18 O -0.576386 19 O -0.567730 APT charges: 1 1 C 0.053699 2 C 0.053589 3 C -0.174280 4 C -0.133069 5 C -0.132993 6 C -0.174378 7 C -0.369125 8 C -0.369032 9 H 0.152439 10 H 0.148364 11 H 0.148353 12 H 0.152430 13 H 0.163989 14 H 0.163999 15 H 0.158420 16 H 0.158437 17 S 1.143274 18 O -0.576386 19 O -0.567730 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053699 2 C 0.053589 3 C -0.021841 4 C 0.015295 5 C 0.015360 6 C -0.021948 7 C -0.046716 8 C -0.046596 17 S 1.143274 18 O -0.576386 19 O -0.567730 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4963 Y= 0.0164 Z= -0.6506 Tot= 2.5798 N-N= 3.206021043716D+02 E-N=-5.697969211149D+02 KE=-3.403486850274D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.166 -0.017 70.631 -51.869 -0.039 77.913 This type of calculation cannot be archived. I LOVE THOSE WHO LONG FOR THE IMPOSSIBLE. -- GOETHE Job cpu time: 0 days 0 hours 7 minutes 16.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 17:24:46 2018.