Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13128. 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 24-Jan-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\IRC_exo3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.42777 -1.40193 0.54139 C -2.51557 -1.17097 -0.2311 C -2.7786 0.14902 -0.7668 C -1.93586 1.17365 -0.4983 H -1.2148 -2.39383 0.93888 H -3.21961 -1.96626 -0.47645 H -3.66166 0.27916 -1.38859 H -2.10997 2.17182 -0.9011 C -0.76271 0.99858 0.35238 C 0.12937 2.02191 0.5246 H 0.88667 2.04207 1.30069 H 0.05801 2.94957 -0.03024 C -0.48958 -0.33516 0.88066 C 0.67855 -0.62053 1.54604 H 1.24514 0.12951 2.08539 H 0.91021 -1.62704 1.87088 S 2.06541 -0.27962 -0.28935 O 1.76722 1.13227 -0.4491 O 1.81686 -1.38209 -1.1588 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 -1.427772 -1.401926 0.541392 2 6 0 -2.515571 -1.170971 -0.231098 3 6 0 -2.778604 0.149020 -0.766801 4 6 0 -1.935855 1.173649 -0.498297 5 1 0 -1.214803 -2.393832 0.938881 6 1 0 -3.219613 -1.966255 -0.476448 7 1 0 -3.661661 0.279159 -1.388590 8 1 0 -2.109975 2.171819 -0.901098 9 6 0 -0.762705 0.998577 0.352380 10 6 0 0.129366 2.021910 0.524602 11 1 0 0.886673 2.042069 1.300686 12 1 0 0.058013 2.949570 -0.030243 13 6 0 -0.489583 -0.335160 0.880663 14 6 0 0.678552 -0.620525 1.546042 15 1 0 1.245138 0.129509 2.085386 16 1 0 0.910214 -1.627037 1.870883 17 16 0 2.065405 -0.279619 -0.289348 18 8 0 1.767216 1.132267 -0.449103 19 8 0 1.816855 -1.382085 -1.158797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354026 0.000000 3 C 2.437529 1.448634 0.000000 4 C 2.823595 2.429961 1.353582 0.000000 5 H 1.089601 2.134534 3.438157 3.913096 0.000000 6 H 2.136623 1.090114 2.180179 3.392272 2.491032 7 H 3.397225 2.180868 1.087818 2.138023 4.306868 8 H 3.913800 3.433315 2.134670 1.090371 5.003201 9 C 2.498090 2.849548 2.457267 1.459651 3.472292 10 C 3.761331 4.214411 3.692117 2.455811 4.634349 11 H 4.218327 4.923947 4.614368 3.457912 4.921821 12 H 4.633556 4.862359 4.053640 2.710808 5.577742 13 C 1.460580 2.457482 2.861500 2.503944 2.183452 14 C 2.460998 3.696436 4.230056 3.772732 2.664218 15 H 3.445818 4.604376 4.932124 4.228991 3.705811 16 H 2.698963 4.045037 4.870229 4.642948 2.443829 17 S 3.761913 4.667252 4.886319 4.262127 4.091235 18 O 4.196566 4.867720 4.661779 3.703629 4.822065 19 O 3.663146 4.435663 4.859649 4.588123 3.822935 6 7 8 9 10 6 H 0.000000 7 H 2.463594 0.000000 8 H 4.305262 2.495504 0.000000 9 C 3.938728 3.457237 2.182393 0.000000 10 C 5.303133 4.590138 2.658899 1.368452 0.000000 11 H 6.007200 5.570224 3.720832 2.169933 1.084540 12 H 5.925139 4.776209 2.462409 2.150896 1.083281 13 C 3.457642 3.948288 3.476390 1.460319 2.462855 14 C 4.593163 5.315914 4.643443 2.474579 2.885725 15 H 5.557807 6.013949 4.934258 2.791061 2.694842 16 H 4.762405 5.929569 5.588983 3.463865 3.966990 17 S 5.550780 5.858315 4.880326 3.169196 3.115734 18 O 5.871120 5.575225 4.039502 2.657207 2.102883 19 O 5.115942 5.729457 5.302512 3.821693 4.155555 11 12 13 14 15 11 H 0.000000 12 H 1.811521 0.000000 13 C 2.778798 3.452399 0.000000 14 C 2.681962 3.951623 1.374300 0.000000 15 H 2.098127 3.719932 2.162529 1.083726 0.000000 16 H 3.713222 5.028505 2.146838 1.082707 1.801011 17 S 3.050877 3.811092 2.810689 2.325561 2.545503 18 O 2.159828 2.529705 3.002459 2.870204 2.775198 19 O 4.317305 4.809407 3.251939 3.031808 3.624431 16 17 18 19 16 H 0.000000 17 S 2.795818 0.000000 18 O 3.705475 1.451847 0.000000 19 O 3.171902 1.425886 2.613062 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6575836 0.8108120 0.6889027 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0665291769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.540825439936E-02 A.U. after 23 cycles NFock= 22 Conv=0.31D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16686 -1.09743 -1.08152 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77304 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51715 -0.51029 -0.49623 Alpha occ. eigenvalues -- -0.47866 -0.45413 -0.43960 -0.43349 -0.42442 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03548 -0.00812 0.02268 0.03183 0.04513 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18730 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21434 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22676 0.23312 0.28457 0.29400 Alpha virt. eigenvalues -- 0.30005 0.30519 0.33597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243033 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.058273 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.209068 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.079257 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.838211 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857453 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.846394 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856484 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.141959 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.101416 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848866 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852582 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 3.808401 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.529676 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826664 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826399 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808421 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.645491 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.621954 Mulliken charges: 1 1 C -0.243033 2 C -0.058273 3 C -0.209068 4 C -0.079257 5 H 0.161789 6 H 0.142547 7 H 0.153606 8 H 0.143516 9 C -0.141959 10 C -0.101416 11 H 0.151134 12 H 0.147418 13 C 0.191599 14 C -0.529676 15 H 0.173336 16 H 0.173601 17 S 1.191579 18 O -0.645491 19 O -0.621954 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.081244 2 C 0.084275 3 C -0.055463 4 C 0.064259 9 C -0.141959 10 C 0.197137 13 C 0.191599 14 C -0.182738 17 S 1.191579 18 O -0.645491 19 O -0.621954 APT charges: 1 1 C -0.243033 2 C -0.058273 3 C -0.209068 4 C -0.079257 5 H 0.161789 6 H 0.142547 7 H 0.153606 8 H 0.143516 9 C -0.141959 10 C -0.101416 11 H 0.151134 12 H 0.147418 13 C 0.191599 14 C -0.529676 15 H 0.173336 16 H 0.173601 17 S 1.191579 18 O -0.645491 19 O -0.621954 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081244 2 C 0.084275 3 C -0.055463 4 C 0.064259 9 C -0.141959 10 C 0.197137 13 C 0.191599 14 C -0.182738 17 S 1.191579 18 O -0.645491 19 O -0.621954 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4342 Y= 1.3982 Z= 2.4966 Tot= 2.8942 N-N= 3.410665291769D+02 E-N=-6.107131403834D+02 KE=-3.438858160327D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.495 5.271 124.271 19.015 1.581 50.911 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006204 0.000002750 0.000004994 2 6 -0.000004825 0.000004298 -0.000003896 3 6 -0.000001042 -0.000005945 0.000001070 4 6 0.000004170 0.000001464 0.000004053 5 1 0.000000043 0.000000224 -0.000000328 6 1 0.000000298 0.000000139 -0.000000118 7 1 0.000000161 -0.000000028 -0.000000070 8 1 -0.000000007 0.000000152 -0.000000051 9 6 -0.000011544 -0.000017597 -0.000001147 10 6 0.000025555 0.000002318 -0.000009334 11 1 -0.000001466 0.000000450 0.000001959 12 1 -0.000000621 0.000000961 0.000000367 13 6 -0.000018728 0.000006453 -0.000010234 14 6 0.000016638 -0.000002979 0.000000061 15 1 -0.000002036 0.000002270 0.000004045 16 1 -0.000002231 -0.000002226 0.000003326 17 16 0.000005396 -0.000011240 0.000000988 18 8 -0.000015524 0.000021601 0.000007158 19 8 -0.000000439 -0.000003067 -0.000002845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025555 RMS 0.000007448 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2658 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.468595 -1.391572 0.562251 2 6 0 -2.557557 -1.160390 -0.210842 3 6 0 -2.819894 0.158146 -0.745762 4 6 0 -1.974668 1.182679 -0.477569 5 1 0 -1.256321 -2.383501 0.959841 6 1 0 -3.261325 -1.956298 -0.455179 7 1 0 -3.703250 0.290388 -1.366564 8 1 0 -2.148827 2.180931 -0.879984 9 6 0 -0.802510 1.003939 0.370002 10 6 0 0.104801 2.022306 0.532867 11 1 0 0.842600 2.051481 1.328322 12 1 0 0.039729 2.945250 -0.031324 13 6 0 -0.531002 -0.325674 0.897301 14 6 0 0.648579 -0.611614 1.552243 15 1 0 1.201993 0.136621 2.108390 16 1 0 0.876815 -1.618918 1.877823 17 16 0 2.019275 -0.269594 -0.262549 18 8 0 1.709852 1.146751 -0.421428 19 8 0 1.773524 -1.370148 -1.137861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355344 0.000000 3 C 2.436910 1.446892 0.000000 4 C 2.822074 2.429172 1.354992 0.000000 5 H 1.089523 2.135348 3.437121 3.911497 0.000000 6 H 2.137279 1.090165 2.179489 3.392516 2.490948 7 H 3.397499 2.180152 1.087751 2.138806 4.306890 8 H 3.912228 3.432089 2.135417 1.090310 5.001555 9 C 2.493812 2.846382 2.455633 1.457490 3.468228 10 C 3.759122 4.215544 3.696461 2.459705 4.630993 11 H 4.217001 4.924045 4.615236 3.457320 4.920398 12 H 4.629837 4.861523 4.056577 2.713593 5.572947 13 C 1.458587 2.455943 2.858804 2.499914 2.182808 14 C 2.463909 3.699856 4.231272 3.771081 2.668177 15 H 3.443539 4.603835 4.931756 4.227600 3.703173 16 H 2.698771 4.045700 4.868964 4.639804 2.444903 17 S 3.755578 4.663002 4.882009 4.255222 4.085629 18 O 4.184881 4.855721 4.647701 3.685123 4.813394 19 O 3.660898 4.434144 4.856842 4.582778 3.821936 6 7 8 9 10 6 H 0.000000 7 H 2.464451 0.000000 8 H 4.305203 2.495424 0.000000 9 C 3.935695 3.455301 2.181821 0.000000 10 C 5.304369 4.594413 2.664611 1.373612 0.000000 11 H 6.007110 5.570333 3.720485 2.173042 1.085333 12 H 5.924676 4.779231 2.468641 2.153861 1.083683 13 C 3.455836 3.945602 3.472631 1.455896 2.459689 14 C 4.596224 5.317091 4.641069 2.472522 2.876170 15 H 5.556384 6.013348 4.933313 2.791463 2.691080 16 H 4.762450 5.928617 5.585595 3.460208 3.957705 17 S 5.546784 5.854888 4.874359 3.159823 3.090421 18 O 5.860260 5.561322 4.021095 2.637938 2.062392 19 O 5.114619 5.727542 5.297311 3.813908 4.133366 11 12 13 14 15 11 H 0.000000 12 H 1.814404 0.000000 13 C 2.779106 3.447756 0.000000 14 C 2.679526 3.940769 1.379175 0.000000 15 H 2.098656 3.717207 2.164192 1.084169 0.000000 16 H 3.711462 5.017687 2.148454 1.082939 1.800228 17 S 3.050053 3.782497 2.802197 2.299838 2.540534 18 O 2.152274 2.485173 2.988060 2.848425 2.770968 19 O 4.319285 4.780494 3.247098 3.012895 3.624244 16 17 18 19 16 H 0.000000 17 S 2.776164 0.000000 18 O 3.691806 1.458430 0.000000 19 O 3.155998 1.427510 2.617654 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663969 0.8141757 0.6910056 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4322233591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.078128 0.017441 0.037562 Rot= 1.000000 0.000027 -0.000017 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.558174669584E-02 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.36D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.28D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.96D-09 Max=4.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207437 0.000175692 0.000195082 2 6 -0.000152515 0.000240406 -0.000065735 3 6 -0.000027312 -0.000196669 0.000127570 4 6 0.000412359 0.000045012 0.000203691 5 1 0.000002050 0.000008484 0.000004662 6 1 0.000001936 0.000005680 0.000007492 7 1 0.000003444 0.000014421 0.000013735 8 1 0.000022992 -0.000003604 0.000007219 9 6 -0.000170901 -0.000791516 -0.000287497 10 6 0.002436376 -0.000869213 -0.001292860 11 1 -0.000189212 0.000064373 0.000008842 12 1 0.000156666 -0.000119224 -0.000119171 13 6 -0.000370678 0.000153850 -0.000574299 14 6 0.001617583 0.000010505 -0.001419704 15 1 -0.000099314 -0.000087081 0.000047402 16 1 0.000038417 -0.000010738 -0.000069594 17 16 -0.001196893 -0.000238335 0.001944927 18 8 -0.002430619 0.001299547 0.001146312 19 8 -0.000261814 0.000298410 0.000121926 ------------------------------------------------------------------- Cartesian Forces: Max 0.002436376 RMS 0.000715329 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 = 0.000003080 at pt 43 Maximum DWI gradient std dev = 0.071524088 at pt 42 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 0.26571 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467845 -1.390283 0.563294 2 6 0 -2.558214 -1.159030 -0.210902 3 6 0 -2.819860 0.157514 -0.744777 4 6 0 -1.972195 1.182486 -0.476293 5 1 0 -1.256100 -2.382355 0.960543 6 1 0 -3.261152 -1.955990 -0.454427 7 1 0 -3.703092 0.292046 -1.365142 8 1 0 -2.146599 2.180639 -0.878634 9 6 0 -0.801710 0.999519 0.367835 10 6 0 0.122833 2.013142 0.521108 11 1 0 0.837550 2.053460 1.337673 12 1 0 0.060489 2.932553 -0.049899 13 6 0 -0.531855 -0.325084 0.893756 14 6 0 0.660267 -0.611391 1.538880 15 1 0 1.198169 0.134430 2.113677 16 1 0 0.882900 -1.619297 1.867337 17 16 0 2.015204 -0.269424 -0.256178 18 8 0 1.694197 1.153398 -0.413535 19 8 0 1.771803 -1.368260 -1.137146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357115 0.000000 3 C 2.436117 1.444565 0.000000 4 C 2.820328 2.428281 1.356904 0.000000 5 H 1.089427 2.136425 3.435753 3.909653 0.000000 6 H 2.138161 1.090216 2.178518 3.392923 2.490816 7 H 3.397856 2.179137 1.087681 2.139846 4.306856 8 H 3.910415 3.430551 2.136407 1.090231 4.999648 9 C 2.488592 2.842459 2.453529 1.454670 3.463358 10 C 3.757038 4.217408 3.702063 2.464537 4.627629 11 H 4.215907 4.924367 4.616044 3.455971 4.919558 12 H 4.625875 4.860513 4.059571 2.715944 5.568003 13 C 1.455998 2.453949 2.855286 2.494871 2.182053 14 C 2.467246 3.704088 4.232917 3.769453 2.672686 15 H 3.440358 4.602947 4.931110 4.225823 3.699643 16 H 2.697958 4.046256 4.867302 4.636179 2.445374 17 S 3.749599 4.659357 4.878407 4.249218 4.079990 18 O 4.174088 4.844727 4.634460 3.667044 4.805610 19 O 3.658866 4.432917 4.854411 4.578270 3.820587 6 7 8 9 10 6 H 0.000000 7 H 2.465437 0.000000 8 H 4.305099 2.495224 0.000000 9 C 3.931921 3.452788 2.181159 0.000000 10 C 5.306320 4.599763 2.671639 1.380473 0.000000 11 H 6.007218 5.570029 3.719319 2.176822 1.085921 12 H 5.924087 4.781913 2.474553 2.157432 1.084091 13 C 3.453479 3.942108 3.468056 1.450513 2.456580 14 C 4.599864 5.318688 4.638782 2.470578 2.865809 15 H 5.554328 6.012436 4.932379 2.792107 2.687411 16 H 4.762050 5.927350 5.581911 3.456098 3.947739 17 S 5.542900 5.851834 4.869380 3.151923 3.065183 18 O 5.850252 5.547811 4.002905 2.619880 2.020371 19 O 5.112941 5.725650 5.292955 3.807140 4.111300 11 12 13 14 15 11 H 0.000000 12 H 1.817137 0.000000 13 C 2.780253 3.442900 0.000000 14 C 2.678310 3.929821 1.385392 0.000000 15 H 2.101167 3.715491 2.166182 1.084425 0.000000 16 H 3.711030 5.007144 2.150437 1.083201 1.798787 17 S 3.053362 3.757143 2.795167 2.274870 2.539066 18 O 2.147250 2.442668 2.974933 2.827616 2.769682 19 O 4.325011 4.754755 3.243396 2.994909 3.626980 16 17 18 19 16 H 0.000000 17 S 2.759273 0.000000 18 O 3.680817 1.467048 0.000000 19 O 3.143261 1.429262 2.624575 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6746359 0.8172771 0.6928962 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7648039113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= 0.000218 -0.000118 -0.000106 Rot= 1.000000 0.000021 0.000000 0.000034 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) = -0.620901369928E-02 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.48D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.10D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.38D-08 Max=3.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.78D-09 Max=5.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000359271 0.000410032 0.000398957 2 6 -0.000293608 0.000486714 -0.000112369 3 6 -0.000045125 -0.000359681 0.000293180 4 6 0.000835870 0.000042886 0.000470742 5 1 0.000005712 0.000023867 0.000013724 6 1 0.000007026 0.000008671 0.000014652 7 1 0.000005742 0.000036445 0.000029716 8 1 0.000051825 -0.000007637 0.000027607 9 6 -0.000144253 -0.001581177 -0.000678216 10 6 0.005677483 -0.002433235 -0.003266276 11 1 -0.000307741 0.000101618 0.000107006 12 1 0.000438035 -0.000273781 -0.000375885 13 6 -0.000610218 0.000241189 -0.001201817 14 6 0.003653343 0.000089002 -0.003626759 15 1 -0.000171571 -0.000135340 0.000110072 16 1 0.000121391 -0.000007997 -0.000214156 17 16 -0.002934992 -0.000326452 0.004760113 18 8 -0.006003292 0.003013888 0.002969012 19 8 -0.000644897 0.000670987 0.000280696 ------------------------------------------------------------------- Cartesian Forces: Max 0.006003292 RMS 0.001722060 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 = 0.000004422 at pt 68 Maximum DWI gradient std dev = 0.039380373 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 0.53135 # 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 -1.467001 -1.388908 0.564458 2 6 0 -2.559015 -1.157571 -0.211142 3 6 0 -2.819930 0.156581 -0.743807 4 6 0 -1.969765 1.182402 -0.474764 5 1 0 -1.255794 -2.381238 0.961066 6 1 0 -3.260814 -1.955830 -0.453915 7 1 0 -3.702805 0.293559 -1.364044 8 1 0 -2.144548 2.180293 -0.877340 9 6 0 -0.801496 0.994797 0.365679 10 6 0 0.141463 2.004079 0.509410 11 1 0 0.830802 2.056825 1.347611 12 1 0 0.079210 2.920969 -0.066611 13 6 0 -0.533298 -0.324377 0.890044 14 6 0 0.672063 -0.610987 1.525945 15 1 0 1.193189 0.131945 2.120053 16 1 0 0.887892 -1.619410 1.858276 17 16 0 2.011469 -0.269659 -0.250049 18 8 0 1.678697 1.161049 -0.405688 19 8 0 1.770118 -1.366770 -1.136549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359252 0.000000 3 C 2.435264 1.441806 0.000000 4 C 2.818580 2.427382 1.359218 0.000000 5 H 1.089323 2.137713 3.434188 3.907799 0.000000 6 H 2.139217 1.090266 2.177315 3.393486 2.490633 7 H 3.398328 2.177893 1.087623 2.141095 4.306802 8 H 3.908587 3.428839 2.137611 1.090139 4.997719 9 C 2.482834 2.838007 2.451049 1.451342 3.458105 10 C 3.755337 4.219930 3.708592 2.470028 4.624644 11 H 4.215009 4.924724 4.616578 3.453815 4.919319 12 H 4.622127 4.859589 4.062690 2.717996 5.563430 13 C 1.452940 2.451602 2.851224 2.489282 2.181220 14 C 2.470873 3.708920 4.234968 3.768068 2.677594 15 H 3.436493 4.601777 4.930256 4.223839 3.695518 16 H 2.696779 4.046844 4.865483 4.632432 2.445558 17 S 3.743781 4.656095 4.875233 4.243725 4.074380 18 O 4.163998 4.834464 4.621788 3.649178 4.798651 19 O 3.656892 4.431878 4.852153 4.574163 3.819068 6 7 8 9 10 6 H 0.000000 7 H 2.466463 0.000000 8 H 4.304980 2.494957 0.000000 9 C 3.927618 3.449822 2.180433 0.000000 10 C 5.308895 4.605877 2.679548 1.388698 0.000000 11 H 6.007347 5.569180 3.717305 2.180937 1.086531 12 H 5.923591 4.784376 2.480118 2.161632 1.084602 13 C 3.450682 3.938087 3.463113 1.444684 2.453955 14 C 4.603908 5.320687 4.636844 2.469035 2.855424 15 H 5.551780 6.011306 4.931590 2.793047 2.684247 16 H 4.761425 5.925984 5.578264 3.451950 3.937800 17 S 5.539107 5.849027 4.865002 3.144955 3.040326 18 O 5.840893 5.534577 3.984786 2.602692 1.977673 19 O 5.111093 5.723752 5.288995 3.800907 4.089538 11 12 13 14 15 11 H 0.000000 12 H 1.819795 0.000000 13 C 2.782132 3.438404 0.000000 14 C 2.678474 3.919492 1.392627 0.000000 15 H 2.105506 3.714983 2.168388 1.084659 0.000000 16 H 3.711973 4.997419 2.152757 1.083487 1.796936 17 S 3.059252 3.734619 2.789022 2.250482 2.539341 18 O 2.143688 2.402217 2.962825 2.807958 2.770224 19 O 4.332940 4.731664 3.240276 2.977551 3.631040 16 17 18 19 16 H 0.000000 17 S 2.743955 0.000000 18 O 3.671765 1.477121 0.000000 19 O 3.132272 1.431008 2.632942 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6823488 0.8202037 0.6946258 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0720016517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= 0.000157 -0.000094 -0.000060 Rot= 1.000000 0.000016 0.000009 0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.747368132727E-02 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.02D-07 Max=7.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.56D-09 Max=7.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000577262 0.000761674 0.000708637 2 6 -0.000530772 0.000844028 -0.000225888 3 6 -0.000096941 -0.000666507 0.000512457 4 6 0.001373180 0.000058272 0.000919757 5 1 0.000013911 0.000045188 0.000019472 6 1 0.000019546 0.000007965 0.000017310 7 1 0.000014081 0.000062435 0.000040367 8 1 0.000087267 -0.000015628 0.000053685 9 6 -0.000248841 -0.002686847 -0.001200962 10 6 0.010250388 -0.004589569 -0.005985560 11 1 -0.000488720 0.000189775 0.000279804 12 1 0.000761731 -0.000469601 -0.000663313 13 6 -0.001085212 0.000371503 -0.002077386 14 6 0.006385085 0.000265147 -0.006516599 15 1 -0.000293791 -0.000189762 0.000243936 16 1 0.000196843 -0.000001772 -0.000364490 17 16 -0.004957519 -0.000778829 0.008367234 18 8 -0.010820183 0.005827011 0.005451282 19 8 -0.001157314 0.000965517 0.000420257 ------------------------------------------------------------------- Cartesian Forces: Max 0.010820183 RMS 0.003094676 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 = 0.000004740 at pt 68 Maximum DWI gradient std dev = 0.017340722 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 0.79703 # 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 -1.466069 -1.387475 0.565736 2 6 0 -2.559961 -1.156027 -0.211539 3 6 0 -2.820094 0.155378 -0.742848 4 6 0 -1.967372 1.182439 -0.473010 5 1 0 -1.255449 -2.380181 0.961429 6 1 0 -3.260336 -1.955799 -0.453614 7 1 0 -3.702400 0.294948 -1.363247 8 1 0 -2.142664 2.179917 -0.876114 9 6 0 -0.801796 0.989898 0.363480 10 6 0 0.160615 1.995120 0.497772 11 1 0 0.822640 2.061305 1.357647 12 1 0 0.096116 2.910459 -0.081602 13 6 0 -0.535240 -0.323675 0.886225 14 6 0 0.683851 -0.610454 1.513503 15 1 0 1.187342 0.129219 2.127071 16 1 0 0.892019 -1.619341 1.850384 17 16 0 2.008060 -0.270249 -0.244160 18 8 0 1.663329 1.169590 -0.397884 19 8 0 1.768468 -1.365604 -1.136044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361736 0.000000 3 C 2.434374 1.438660 0.000000 4 C 2.816870 2.426510 1.361910 0.000000 5 H 1.089219 2.139196 3.432453 3.905984 0.000000 6 H 2.140435 1.090304 2.175900 3.394211 2.490386 7 H 3.398926 2.176447 1.087583 2.142541 4.306739 8 H 3.906789 3.426998 2.139025 1.090038 4.995819 9 C 2.476705 2.833158 2.448246 1.447534 3.452647 10 C 3.754021 4.223077 3.715967 2.476125 4.622064 11 H 4.214190 4.924993 4.616725 3.450779 4.919577 12 H 4.618626 4.858800 4.065956 2.719786 5.559273 13 C 1.449423 2.448957 2.846740 2.483325 2.180269 14 C 2.474708 3.714261 4.237364 3.766920 2.682835 15 H 3.432014 4.600352 4.929165 4.221601 3.690940 16 H 2.695303 4.047512 4.863565 4.628633 2.445554 17 S 3.738141 4.653223 4.872466 4.238719 4.068876 18 O 4.154549 4.824872 4.609631 3.631500 4.792480 19 O 3.654964 4.431018 4.850040 4.570409 3.817438 6 7 8 9 10 6 H 0.000000 7 H 2.467531 0.000000 8 H 4.304863 2.494631 0.000000 9 C 3.922906 3.446453 2.179602 0.000000 10 C 5.312043 4.612684 2.688272 1.398121 0.000000 11 H 6.007369 5.567698 3.714402 2.185194 1.087218 12 H 5.923228 4.786672 2.485373 2.166310 1.085209 13 C 3.447485 3.933665 3.457980 1.438676 2.451922 14 C 4.608266 5.323029 4.635259 2.467960 2.845084 15 H 5.548791 6.009938 4.930865 2.794225 2.681487 16 H 4.760637 5.924576 5.574715 3.447900 3.927956 17 S 5.535427 5.846465 4.861193 3.138867 3.015860 18 O 5.832121 5.521590 3.966743 2.586272 1.934386 19 O 5.109101 5.721839 5.285380 3.795157 4.068048 11 12 13 14 15 11 H 0.000000 12 H 1.822179 0.000000 13 C 2.784637 3.434374 0.000000 14 C 2.679898 3.909811 1.400679 0.000000 15 H 2.111393 3.715415 2.170737 1.084936 0.000000 16 H 3.714129 4.988498 2.155323 1.083824 1.794779 17 S 3.067107 3.714682 2.783703 2.226802 2.540844 18 O 2.140981 2.363645 2.951691 2.789504 2.772063 19 O 4.342440 4.710979 3.237631 2.960868 3.635949 16 17 18 19 16 H 0.000000 17 S 2.729965 0.000000 18 O 3.664391 1.488491 0.000000 19 O 3.122706 1.432713 2.642564 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6895444 0.8229621 0.6962003 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3565863004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= 0.000106 -0.000074 -0.000028 Rot= 1.000000 0.000013 0.000016 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.956488127713E-02 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=8.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.71D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.27D-08 Max=5.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.70D-09 Max=9.94D-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 0.000867334 0.001203726 0.001133360 2 6 -0.000880739 0.001316365 -0.000411850 3 6 -0.000190114 -0.001138943 0.000787802 4 6 0.002012339 0.000127280 0.001549973 5 1 0.000024308 0.000068366 0.000020695 6 1 0.000039428 0.000002896 0.000014640 7 1 0.000029168 0.000091320 0.000043626 8 1 0.000127113 -0.000026963 0.000081315 9 6 -0.000522463 -0.004041039 -0.001895043 10 6 0.016086931 -0.007251307 -0.009361440 11 1 -0.000751717 0.000340776 0.000498471 12 1 0.001093618 -0.000678320 -0.000951850 13 6 -0.001807119 0.000461075 -0.003173161 14 6 0.009706938 0.000507136 -0.009898825 15 1 -0.000466060 -0.000262488 0.000430733 16 1 0.000263269 0.000007716 -0.000514178 17 16 -0.007104835 -0.001739665 0.012622591 18 8 -0.016739472 0.009845756 0.008483018 19 8 -0.001787926 0.001166314 0.000540124 ------------------------------------------------------------------- Cartesian Forces: Max 0.016739472 RMS 0.004795716 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 = 0.000003853 at pt 69 Maximum DWI gradient std dev = 0.009295684 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.06274 # 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 -1.465069 -1.386019 0.567113 2 6 0 -2.561036 -1.154423 -0.212050 3 6 0 -2.820332 0.153965 -0.741888 4 6 0 -1.965017 1.182595 -0.471080 5 1 0 -1.255107 -2.379211 0.961660 6 1 0 -3.259748 -1.955870 -0.453477 7 1 0 -3.701894 0.296245 -1.362703 8 1 0 -2.140910 2.179528 -0.874974 9 6 0 -0.802453 0.984998 0.361176 10 6 0 0.180163 1.986210 0.486173 11 1 0 0.813327 2.066662 1.367316 12 1 0 0.111447 2.900903 -0.095072 13 6 0 -0.537498 -0.323119 0.882372 14 6 0 0.695523 -0.609853 1.501518 15 1 0 1.180965 0.126267 2.134278 16 1 0 0.895572 -1.619188 1.843284 17 16 0 2.004930 -0.271133 -0.238455 18 8 0 1.648054 1.178899 -0.390128 19 8 0 1.766831 -1.364679 -1.135605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364505 0.000000 3 C 2.433469 1.435216 0.000000 4 C 2.815239 2.425694 1.364910 0.000000 5 H 1.089120 2.140830 3.430596 3.904252 0.000000 6 H 2.141777 1.090322 2.174321 3.395085 2.490064 7 H 3.399645 2.174856 1.087569 2.144143 4.306680 8 H 3.905061 3.425085 2.140614 1.089929 4.993994 9 C 2.470463 2.828131 2.445240 1.443346 3.447227 10 C 3.753034 4.226733 3.724007 2.482726 4.619847 11 H 4.213363 4.925050 4.616344 3.446806 4.920240 12 H 4.615365 4.858140 4.069320 2.721335 5.555516 13 C 1.445521 2.446126 2.842034 2.477260 2.179166 14 C 2.478650 3.719953 4.239991 3.765964 2.688314 15 H 3.427027 4.598695 4.927827 4.219114 3.686041 16 H 2.693623 4.048277 4.861597 4.624850 2.445468 17 S 3.732667 4.650693 4.870042 4.234138 4.063510 18 O 4.145678 4.815864 4.597901 3.613979 4.787047 19 O 3.653064 4.430304 4.848026 4.566934 3.815744 6 7 8 9 10 6 H 0.000000 7 H 2.468644 0.000000 8 H 4.304762 2.494254 0.000000 9 C 3.917992 3.442803 2.178632 0.000000 10 C 5.315630 4.620032 2.697680 1.408398 0.000000 11 H 6.007162 5.565484 3.710543 2.189307 1.088018 12 H 5.922976 4.788810 2.490330 2.171191 1.085924 13 C 3.443982 3.929042 3.452888 1.432835 2.450513 14 C 4.612801 5.325603 4.633974 2.467359 2.834795 15 H 5.545422 6.008334 4.930146 2.795579 2.679038 16 H 4.759743 5.923169 5.571301 3.444085 3.918221 17 S 5.531854 5.844116 4.857869 3.133500 2.991732 18 O 5.823857 5.508804 3.948744 2.570416 1.890597 19 O 5.106985 5.719894 5.282023 3.789796 4.046744 11 12 13 14 15 11 H 0.000000 12 H 1.824054 0.000000 13 C 2.787644 3.430866 0.000000 14 C 2.682466 3.900724 1.409219 0.000000 15 H 2.118613 3.716514 2.173093 1.085316 0.000000 16 H 3.717365 4.980291 2.157971 1.084242 1.792412 17 S 3.076314 3.696978 2.779010 2.203811 2.542972 18 O 2.138575 2.326696 2.941420 2.772233 2.774677 19 O 4.352917 4.692354 3.235276 2.944806 3.641194 16 17 18 19 16 H 0.000000 17 S 2.716903 0.000000 18 O 3.658367 1.500986 0.000000 19 O 3.114104 1.434368 2.653231 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962730 0.8255806 0.6976383 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6234780316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= 0.000067 -0.000058 -0.000012 Rot= 1.000000 0.000010 0.000020 0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.126214246747E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.49D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.53D-07 Max=7.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.94D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.98D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001198116 0.001670339 0.001638373 2 6 -0.001320489 0.001849688 -0.000638018 3 6 -0.000315982 -0.001718845 0.001104100 4 6 0.002687215 0.000266255 0.002297062 5 1 0.000032291 0.000088337 0.000018020 6 1 0.000064055 -0.000006204 0.000007642 7 1 0.000050010 0.000121575 0.000039619 8 1 0.000167120 -0.000038836 0.000106740 9 6 -0.000880707 -0.005405137 -0.002766856 10 6 0.022640072 -0.010213588 -0.013102257 11 1 -0.001070447 0.000535873 0.000705893 12 1 0.001400270 -0.000873968 -0.001210959 13 6 -0.002628614 0.000380524 -0.004354784 14 6 0.013236113 0.000759754 -0.013428239 15 1 -0.000657394 -0.000350483 0.000622174 16 1 0.000328765 0.000015034 -0.000665422 17 16 -0.009188313 -0.003120628 0.017187145 18 8 -0.023245585 0.014729907 0.011783782 19 8 -0.002496496 0.001310405 0.000655983 ------------------------------------------------------------------- Cartesian Forces: Max 0.023245585 RMS 0.006674713 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 = 0.000001556 at pt 71 Maximum DWI gradient std dev = 0.005936961 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.32847 # 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 -1.464039 -1.384576 0.568562 2 6 0 -2.562215 -1.152796 -0.212619 3 6 0 -2.820622 0.152424 -0.740913 4 6 0 -1.962714 1.182860 -0.469028 5 1 0 -1.254812 -2.378345 0.961799 6 1 0 -3.259080 -1.956017 -0.453453 7 1 0 -3.701307 0.297491 -1.362354 8 1 0 -2.139254 2.179148 -0.873918 9 6 0 -0.803267 0.980284 0.358711 10 6 0 0.199976 1.977245 0.474568 11 1 0 0.803174 2.072624 1.376187 12 1 0 0.125508 2.892104 -0.107287 13 6 0 -0.539855 -0.322837 0.878555 14 6 0 0.706980 -0.609229 1.489891 15 1 0 1.174409 0.123118 2.141231 16 1 0 0.898865 -1.619039 1.836568 17 16 0 2.002008 -0.272241 -0.232859 18 8 0 1.632819 1.188836 -0.382409 19 8 0 1.765184 -1.363898 -1.135202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367464 0.000000 3 C 2.432573 1.431596 0.000000 4 C 2.813716 2.424961 1.368110 0.000000 5 H 1.089032 2.142553 3.428671 3.902638 0.000000 6 H 2.143183 1.090315 2.172649 3.396080 2.489657 7 H 3.400464 2.173189 1.087585 2.145837 4.306638 8 H 3.903433 3.423165 2.142326 1.089812 4.992278 9 C 2.464390 2.823180 2.442180 1.438926 3.442093 10 C 3.752282 4.230731 3.732476 2.489709 4.617897 11 H 4.212451 4.924782 4.615320 3.441895 4.921194 12 H 4.612312 4.857589 4.072716 2.722691 5.552105 13 C 1.441354 2.443242 2.837331 2.471363 2.177891 14 C 2.482606 3.725808 4.242709 3.765132 2.693934 15 H 3.421672 4.596839 4.926245 4.216403 3.680964 16 H 2.691863 4.049151 4.859637 4.621152 2.445423 17 S 3.727338 4.648432 4.867877 4.229908 4.058296 18 O 4.137308 4.807325 4.586481 3.596581 4.782268 19 O 3.651180 4.429685 4.846062 4.563660 3.814039 6 7 8 9 10 6 H 0.000000 7 H 2.469811 0.000000 8 H 4.304695 2.493836 0.000000 9 C 3.913119 3.439027 2.177500 0.000000 10 C 5.319478 4.627728 2.707614 1.419102 0.000000 11 H 6.006617 5.562469 3.705699 2.192970 1.088973 12 H 5.922800 4.790797 2.495030 2.175967 1.086770 13 C 3.440307 3.924444 3.448067 1.427497 2.449680 14 C 4.617365 5.328268 4.632891 2.467178 2.824497 15 H 5.541753 6.006507 4.929376 2.797019 2.676765 16 H 4.758809 5.921805 5.568045 3.440610 3.908548 17 S 5.528365 5.841931 4.854927 3.128633 2.967821 18 O 5.815997 5.496152 3.930754 2.554851 1.846358 19 O 5.104764 5.717896 5.278833 3.784694 4.025478 11 12 13 14 15 11 H 0.000000 12 H 1.825233 0.000000 13 C 2.790985 3.427892 0.000000 14 C 2.685985 3.892097 1.417868 0.000000 15 H 2.126894 3.717972 2.175300 1.085848 0.000000 16 H 3.721489 4.972632 2.160519 1.084768 1.789932 17 S 3.086199 3.681046 2.774683 2.181405 2.545100 18 O 2.135896 2.291026 2.931841 2.756034 2.777527 19 O 4.363739 4.675330 3.232990 2.929238 3.646265 16 17 18 19 16 H 0.000000 17 S 2.704315 0.000000 18 O 3.653315 1.514401 0.000000 19 O 3.105966 1.435975 2.664708 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7026327 0.8280990 0.6989678 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8793767653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= 0.000040 -0.000048 -0.000010 Rot= 1.000000 0.000008 0.000023 0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.166742843704E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.97D-05 Max=9.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.60D-06 Max=6.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=5.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001497208 0.002069958 0.002148100 2 6 -0.001784391 0.002345917 -0.000839431 3 6 -0.000450188 -0.002277127 0.001432022 4 6 0.003288942 0.000461075 0.003043407 5 1 0.000032814 0.000100443 0.000013933 6 1 0.000088651 -0.000017781 -0.000001115 7 1 0.000073770 0.000151423 0.000031146 8 1 0.000202120 -0.000047526 0.000127568 9 6 -0.001126183 -0.006461169 -0.003766160 10 6 0.029003028 -0.013201328 -0.016770337 11 1 -0.001390951 0.000734838 0.000835412 12 1 0.001649912 -0.001035673 -0.001414974 13 6 -0.003283132 0.000032510 -0.005427517 14 6 0.016437063 0.000965296 -0.016711244 15 1 -0.000822980 -0.000443917 0.000758973 16 1 0.000403940 0.000015637 -0.000823012 17 16 -0.011046375 -0.004650928 0.021630788 18 8 -0.029550093 0.019793893 0.014946988 19 8 -0.003223155 0.001464460 0.000785453 ------------------------------------------------------------------- Cartesian Forces: Max 0.029550093 RMS 0.008498970 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 = 0.000003314 at pt 27 Maximum DWI gradient std dev = 0.004620824 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 1.59421 # 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 -1.463021 -1.383181 0.570056 2 6 0 -2.563468 -1.151181 -0.213195 3 6 0 -2.820943 0.150840 -0.739913 4 6 0 -1.960485 1.183218 -0.466904 5 1 0 -1.254607 -2.377593 0.961888 6 1 0 -3.258366 -1.956221 -0.453498 7 1 0 -3.700656 0.298723 -1.362140 8 1 0 -2.137672 2.178798 -0.872921 9 6 0 -0.804033 0.975899 0.356043 10 6 0 0.219921 1.968118 0.462909 11 1 0 0.792501 2.078917 1.383910 12 1 0 0.138573 2.883870 -0.118510 13 6 0 -0.542105 -0.322911 0.874821 14 6 0 0.718158 -0.608617 1.478495 15 1 0 1.167979 0.119802 2.147566 16 1 0 0.902176 -1.618953 1.829876 17 16 0 1.999218 -0.273501 -0.227287 18 8 0 1.617582 1.199259 -0.374714 19 8 0 1.763503 -1.363169 -1.134802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370507 0.000000 3 C 2.431705 1.427930 0.000000 4 C 2.812323 2.424330 1.371396 0.000000 5 H 1.088955 2.144300 3.426734 3.901164 0.000000 6 H 2.144598 1.090284 2.170963 3.397168 2.489161 7 H 3.401352 2.171519 1.087626 2.147550 4.306615 8 H 3.901927 3.421301 2.144100 1.089691 4.990694 9 C 2.458724 2.818530 2.439215 1.434435 3.437437 10 C 3.751664 4.234902 3.741141 2.496956 4.616104 11 H 4.211397 4.924105 4.613576 3.436091 4.922320 12 H 4.609442 4.857122 4.076068 2.723902 5.548982 13 C 1.437060 2.440434 2.832827 2.465857 2.176456 14 C 2.486514 3.731656 4.245391 3.764356 2.699622 15 H 3.416088 4.594811 4.924429 4.213502 3.675832 16 H 2.690147 4.050141 4.857736 4.617595 2.445537 17 S 3.722130 4.646357 4.865882 4.225955 4.053236 18 O 4.129370 4.799149 4.575265 3.579290 4.778059 19 O 3.649301 4.429106 4.844100 4.560511 3.812369 6 7 8 9 10 6 H 0.000000 7 H 2.471038 0.000000 8 H 4.304679 2.493378 0.000000 9 C 3.908508 3.435279 2.176215 0.000000 10 C 5.323412 4.635581 2.717917 1.429826 0.000000 11 H 6.005658 5.558628 3.699889 2.195924 1.090122 12 H 5.922660 4.792627 2.499511 2.180381 1.087781 13 C 3.436598 3.920059 3.443687 1.422899 2.449320 14 C 4.621837 5.330890 4.631911 2.467317 2.814110 15 H 5.537864 6.004470 4.928503 2.798444 2.674538 16 H 4.757905 5.920516 5.564953 3.437527 3.898865 17 S 5.524935 5.839854 4.852265 3.124019 2.943998 18 O 5.808453 5.483577 3.912753 2.539313 1.801724 19 O 5.102455 5.715820 5.275726 3.779695 4.004097 11 12 13 14 15 11 H 0.000000 12 H 1.825606 0.000000 13 C 2.794481 3.425416 0.000000 14 C 2.690225 3.883788 1.426294 0.000000 15 H 2.135951 3.719523 2.177215 1.086550 0.000000 16 H 3.726279 4.965352 2.162823 1.085408 1.787413 17 S 3.096125 3.666446 2.770453 2.159424 2.546679 18 O 2.132443 2.256329 2.922770 2.740759 2.780156 19 O 4.374324 4.659462 3.230565 2.914003 3.650725 16 17 18 19 16 H 0.000000 17 S 2.691777 0.000000 18 O 3.648882 1.528530 0.000000 19 O 3.097842 1.437540 2.676764 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7087409 0.8305589 0.7002182 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1311737794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= 0.000025 -0.000042 -0.000022 Rot= 1.000000 0.000007 0.000023 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.216246759149E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.81D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.16D-08 Max=6.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.51D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001690735 0.002323802 0.002582097 2 6 -0.002196649 0.002713424 -0.000951842 3 6 -0.000565472 -0.002680332 0.001741391 4 6 0.003721334 0.000677326 0.003669967 5 1 0.000022648 0.000102332 0.000011798 6 1 0.000108074 -0.000029464 -0.000008462 7 1 0.000096740 0.000179223 0.000022556 8 1 0.000227874 -0.000050070 0.000143626 9 6 -0.001071346 -0.007001623 -0.004800800 10 6 0.034257675 -0.015913114 -0.019926366 11 1 -0.001655013 0.000895410 0.000844381 12 1 0.001817912 -0.001150138 -0.001548837 13 6 -0.003544032 -0.000576717 -0.006244853 14 6 0.018871273 0.001078966 -0.019441516 15 1 -0.000925276 -0.000530809 0.000801525 16 1 0.000494622 0.000006984 -0.000986802 17 16 -0.012588490 -0.006024781 0.025582693 18 8 -0.034852966 0.024282529 0.017565787 19 8 -0.003909645 0.001697054 0.000943659 ------------------------------------------------------------------- Cartesian Forces: Max 0.034852966 RMS 0.010040465 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 = 0.000005450 at pt 28 Maximum DWI gradient std dev = 0.003861261 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 1.85995 # 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 -1.462055 -1.381865 0.571576 2 6 0 -2.564772 -1.149608 -0.213731 3 6 0 -2.821280 0.149285 -0.738875 4 6 0 -1.958343 1.183652 -0.464743 5 1 0 -1.254530 -2.376957 0.961968 6 1 0 -3.257636 -1.956464 -0.453573 7 1 0 -3.699953 0.299976 -1.362003 8 1 0 -2.136151 2.178498 -0.871954 9 6 0 -0.804580 0.971910 0.353140 10 6 0 0.239872 1.958756 0.451161 11 1 0 0.781599 2.085307 1.390239 12 1 0 0.150822 2.876058 -0.128963 13 6 0 -0.544094 -0.323372 0.871180 14 6 0 0.729042 -0.608047 1.467192 15 1 0 1.161905 0.116334 2.153026 16 1 0 0.905726 -1.618974 1.822924 17 16 0 1.996489 -0.274857 -0.221656 18 8 0 1.602332 1.210041 -0.367047 19 8 0 1.761760 -1.362408 -1.134377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373548 0.000000 3 C 2.430884 1.424323 0.000000 4 C 2.811074 2.423811 1.374672 0.000000 5 H 1.088890 2.146017 3.424832 3.899845 0.000000 6 H 2.145975 1.090231 2.169328 3.398325 2.488575 7 H 3.402279 2.169898 1.087686 2.149223 4.306612 8 H 3.900561 3.419541 2.145884 1.089567 4.989259 9 C 2.453619 2.814330 2.436450 1.430013 3.433372 10 C 3.751107 4.239107 3.749803 2.504360 4.614388 11 H 4.210164 4.922965 4.611078 3.429464 4.923520 12 H 4.606738 4.856708 4.079298 2.724989 5.546108 13 C 1.432768 2.437793 2.828650 2.460876 2.174897 14 C 2.490347 3.737378 4.247949 3.763588 2.705338 15 H 3.410388 4.592631 4.922391 4.210443 3.670732 16 H 2.688583 4.051249 4.855937 4.614220 2.445913 17 S 3.717016 4.644389 4.863981 4.222208 4.048323 18 O 4.121827 4.791263 4.564187 3.562113 4.774359 19 O 3.647415 4.428516 4.842096 4.557412 3.810772 6 7 8 9 10 6 H 0.000000 7 H 2.472329 0.000000 8 H 4.304729 2.492884 0.000000 9 C 3.904311 3.431675 2.174808 0.000000 10 C 5.327294 4.643418 2.728443 1.440261 0.000000 11 H 6.004247 5.553967 3.693164 2.197997 1.091490 12 H 5.922519 4.794272 2.503770 2.184260 1.088998 13 C 3.432969 3.916008 3.439843 1.419145 2.449311 14 C 4.626140 5.333370 4.630957 2.467665 2.803584 15 H 5.533822 6.002234 4.927494 2.799761 2.672266 16 H 4.757092 5.919325 5.562030 3.434835 3.889119 17 S 5.521541 5.837831 4.849799 3.119423 2.920174 18 O 5.801166 5.471049 3.894752 2.523608 1.756797 19 O 5.100072 5.713636 5.272627 3.774632 3.982488 11 12 13 14 15 11 H 0.000000 12 H 1.825141 0.000000 13 C 2.797967 3.423382 0.000000 14 C 2.694966 3.875698 1.434274 0.000000 15 H 2.145538 3.721000 2.178738 1.087413 0.000000 16 H 3.731532 4.958332 2.164804 1.086157 1.784906 17 S 3.105566 3.652854 2.766081 2.137672 2.547287 18 O 2.127850 2.222426 2.914053 2.726263 2.782254 19 O 4.384192 4.644413 3.227820 2.898919 3.654247 16 17 18 19 16 H 0.000000 17 S 2.678940 0.000000 18 O 3.644799 1.543186 0.000000 19 O 3.089377 1.439071 2.689184 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7147121 0.8329967 0.7014151 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3847921636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= 0.000019 -0.000039 -0.000042 Rot= 1.000000 0.000007 0.000021 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.272680060273E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.05D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.04D-08 Max=4.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.22D-09 Max=7.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001739924 0.002394093 0.002888434 2 6 -0.002504572 0.002905737 -0.000939473 3 6 -0.000643916 -0.002850012 0.002012724 4 6 0.003941966 0.000879692 0.004101563 5 1 0.000001278 0.000094318 0.000014477 6 1 0.000118536 -0.000038718 -0.000011791 7 1 0.000115526 0.000203811 0.000017948 8 1 0.000242243 -0.000045427 0.000156458 9 6 -0.000641296 -0.007019399 -0.005773884 10 6 0.037749637 -0.018055862 -0.022237440 11 1 -0.001822151 0.000990350 0.000730697 12 1 0.001889124 -0.001209772 -0.001609568 13 6 -0.003332397 -0.001344030 -0.006767598 14 6 0.020346120 0.001074890 -0.021462923 15 1 -0.000948123 -0.000601948 0.000743605 16 1 0.000598328 -0.000011730 -0.001149529 17 16 -0.013785461 -0.007033302 0.028819788 18 8 -0.038547683 0.027616729 0.019328760 19 8 -0.004517082 0.002050577 0.001137753 ------------------------------------------------------------------- Cartesian Forces: Max 0.038547683 RMS 0.011141674 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 = 0.000006604 at pt 28 Maximum DWI gradient std dev = 0.003242910 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 2.12570 # 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 -1.461167 -1.380652 0.573109 2 6 0 -2.566110 -1.148093 -0.214189 3 6 0 -2.821623 0.147817 -0.737782 4 6 0 -1.956292 1.184150 -0.462569 5 1 0 -1.254618 -2.376441 0.962080 6 1 0 -3.256924 -1.956729 -0.453646 7 1 0 -3.699209 0.301279 -1.361888 8 1 0 -2.134680 2.178267 -0.870979 9 6 0 -0.804777 0.968315 0.349970 10 6 0 0.259692 1.949145 0.439316 11 1 0 0.770699 2.091613 1.395035 12 1 0 0.162334 2.868587 -0.138816 13 6 0 -0.545714 -0.324219 0.867602 14 6 0 0.739666 -0.607548 1.455838 15 1 0 1.156343 0.112709 2.157451 16 1 0 0.909682 -1.619142 1.815489 17 16 0 1.993754 -0.276271 -0.215873 18 8 0 1.587097 1.221074 -0.359434 19 8 0 1.759925 -1.361538 -1.133901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376525 0.000000 3 C 2.430122 1.420852 0.000000 4 C 2.809980 2.423413 1.377870 0.000000 5 H 1.088833 2.147664 3.422998 3.898690 0.000000 6 H 2.147285 1.090163 2.167795 3.399535 2.487905 7 H 3.403224 2.168364 1.087758 2.150813 4.306628 8 H 3.899348 3.417920 2.147640 1.089445 4.987984 9 C 2.449140 2.810651 2.433946 1.425760 3.429932 10 C 3.750574 4.243243 3.758303 2.511812 4.612712 11 H 4.208732 4.921341 4.607823 3.422085 4.924720 12 H 4.604197 4.856317 4.082321 2.725935 5.543469 13 C 1.428577 2.435373 2.824860 2.456473 2.173267 14 C 2.494107 3.742905 4.250332 3.762799 2.711078 15 H 3.404648 4.590311 4.920144 4.207254 3.665721 16 H 2.687250 4.052482 4.854273 4.611052 2.446630 17 S 3.711958 4.642461 4.862108 4.218596 4.043539 18 O 4.114673 4.783636 4.553222 3.545082 4.771148 19 O 3.645502 4.427867 4.840004 4.554282 3.809282 6 7 8 9 10 6 H 0.000000 7 H 2.473685 0.000000 8 H 4.304856 2.492353 0.000000 9 C 3.900604 3.428285 2.173326 0.000000 10 C 5.331024 4.651096 2.739049 1.450208 0.000000 11 H 6.002370 5.548513 3.685588 2.199110 1.093080 12 H 5.922341 4.795674 2.507764 2.187521 1.090454 13 C 3.429496 3.912339 3.436555 1.416227 2.449549 14 C 4.630243 5.335650 4.629980 2.468115 2.792914 15 H 5.529677 5.999807 4.926332 2.800899 2.669918 16 H 4.756421 5.918244 5.559277 3.432498 3.879305 17 S 5.518161 5.835816 4.847462 3.114634 2.896328 18 O 5.794121 5.458568 3.876792 2.507628 1.711751 19 O 5.097624 5.711311 5.269468 3.769321 3.960597 11 12 13 14 15 11 H 0.000000 12 H 1.823868 0.000000 13 C 2.801317 3.421727 0.000000 14 C 2.700025 3.867784 1.441700 0.000000 15 H 2.155472 3.722333 2.179820 1.088417 0.000000 16 H 3.737084 4.951520 2.166447 1.087003 1.782439 17 S 3.114123 3.640078 2.761362 2.115917 2.546612 18 O 2.121911 2.189274 2.905586 2.712419 2.783655 19 O 4.392987 4.629951 3.224595 2.883778 3.656599 16 17 18 19 16 H 0.000000 17 S 2.665511 0.000000 18 O 3.640880 1.558211 0.000000 19 O 3.080288 1.440575 2.701769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206500 0.8354434 0.7025781 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6448990923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= 0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 0.000017 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.333371219376E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=4.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-07 Max=6.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.70D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.50D-09 Max=6.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001646650 0.002284100 0.003050202 2 6 -0.002687502 0.002923639 -0.000797920 3 6 -0.000680182 -0.002772797 0.002239053 4 6 0.003960993 0.001042745 0.004314397 5 1 -0.000029587 0.000078644 0.000023694 6 1 0.000117990 -0.000043408 -0.000009460 7 1 0.000127800 0.000224371 0.000020293 8 1 0.000245004 -0.000034222 0.000168260 9 6 0.000115692 -0.006650960 -0.006611583 10 6 0.039125479 -0.019361248 -0.023490939 11 1 -0.001877072 0.001011954 0.000524716 12 1 0.001857038 -0.001210390 -0.001602225 13 6 -0.002703328 -0.002134804 -0.007041432 14 6 0.020882058 0.000943246 -0.022740899 15 1 -0.000895309 -0.000653157 0.000604370 16 1 0.000706047 -0.000039797 -0.001299955 17 16 -0.014628532 -0.007598787 0.031252130 18 8 -0.040253847 0.029456671 0.020031878 19 8 -0.005029391 0.002534202 0.001365419 ------------------------------------------------------------------- Cartesian Forces: Max 0.040253847 RMS 0.011721034 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007101 at pt 19 Maximum DWI gradient std dev = 0.002858358 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 2.39145 # 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 -1.460377 -1.379560 0.574654 2 6 0 -2.567481 -1.146642 -0.214537 3 6 0 -2.821965 0.146478 -0.736610 4 6 0 -1.954321 1.184706 -0.460389 5 1 0 -1.254907 -2.376045 0.962268 6 1 0 -3.256263 -1.956994 -0.453683 7 1 0 -3.698436 0.302665 -1.361739 8 1 0 -2.133254 2.178122 -0.869950 9 6 0 -0.804526 0.965059 0.346490 10 6 0 0.279228 1.939329 0.427384 11 1 0 0.759965 2.097713 1.398249 12 1 0 0.173103 2.861432 -0.148211 13 6 0 -0.546895 -0.325437 0.864015 14 6 0 0.750115 -0.607155 1.444267 15 1 0 1.151397 0.108897 2.160752 16 1 0 0.914184 -1.619500 1.807371 17 16 0 1.990953 -0.277719 -0.209833 18 8 0 1.571945 1.232262 -0.351934 19 8 0 1.757953 -1.360481 -1.133343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379402 0.000000 3 C 2.429429 1.417562 0.000000 4 C 2.809048 2.423137 1.380950 0.000000 5 H 1.088782 2.149221 3.421254 3.897702 0.000000 6 H 2.148514 1.090083 2.166392 3.400790 2.487156 7 H 3.404174 2.166939 1.087833 2.152293 4.306661 8 H 3.898300 3.416456 2.149344 1.089326 4.986878 9 C 2.445289 2.807498 2.431716 1.421734 3.427098 10 C 3.750058 4.247238 3.766510 2.519194 4.611087 11 H 4.207096 4.919229 4.603821 3.414011 4.925881 12 H 4.601827 4.855910 4.085049 2.726684 5.541078 13 C 1.424555 2.433191 2.821462 2.452637 2.171619 14 C 2.497821 3.748215 4.252522 3.761975 2.716874 15 H 3.398908 4.587856 4.917695 4.203954 3.660819 16 H 2.686206 4.053849 4.852765 4.608104 2.447757 17 S 3.706907 4.640514 4.860208 4.215051 4.038861 18 O 4.107938 4.776286 4.542395 3.528254 4.768448 19 O 3.643525 4.427111 4.837765 4.551025 3.807924 6 7 8 9 10 6 H 0.000000 7 H 2.475104 0.000000 8 H 4.305068 2.491784 0.000000 9 C 3.897395 3.425132 2.171812 0.000000 10 C 5.334539 4.658480 2.749576 1.459543 0.000000 11 H 6.000033 5.542298 3.677215 2.199258 1.094884 12 H 5.922086 4.796744 2.511395 2.190142 1.092176 13 C 3.426220 3.909054 3.433799 1.414067 2.449957 14 C 4.634149 5.337700 4.628950 2.468578 2.782151 15 H 5.525454 5.997196 4.925015 2.801819 2.667531 16 H 4.755932 5.917283 5.556694 3.430463 3.869469 17 S 5.514771 5.833771 4.845203 3.109453 2.872517 18 O 5.787339 5.446170 3.858950 2.491346 1.666853 19 O 5.095108 5.708800 5.266173 3.763554 3.938432 11 12 13 14 15 11 H 0.000000 12 H 1.821871 0.000000 13 C 2.804451 3.420400 0.000000 14 C 2.705277 3.860056 1.448548 0.000000 15 H 2.165645 3.723549 2.180451 1.089545 0.000000 16 H 3.742838 4.944922 2.167780 1.087936 1.780029 17 S 3.121528 3.628036 2.756102 2.093862 2.544406 18 O 2.114582 2.156956 2.897316 2.699111 2.784313 19 O 4.400460 4.615928 3.220727 2.868330 3.657601 16 17 18 19 16 H 0.000000 17 S 2.651211 0.000000 18 O 3.637003 1.573468 0.000000 19 O 3.070316 1.442059 2.714317 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266519 0.8379268 0.7037213 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9151295326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= 0.000022 -0.000042 -0.000099 Rot= 1.000000 0.000006 0.000013 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.395371578284E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.16D-07 Max=5.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.25D-08 Max=3.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.74D-09 Max=6.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001437729 0.002021784 0.003072744 2 6 -0.002747538 0.002795958 -0.000541617 3 6 -0.000677114 -0.002477778 0.002421497 4 6 0.003814538 0.001150320 0.004317362 5 1 -0.000067004 0.000058140 0.000040311 6 1 0.000105671 -0.000041944 -0.000000470 7 1 0.000132007 0.000240379 0.000031372 8 1 0.000237004 -0.000017905 0.000181106 9 6 0.001075682 -0.006075454 -0.007267509 10 6 0.038233519 -0.019591862 -0.023556199 11 1 -0.001824983 0.000967284 0.000271866 12 1 0.001721810 -0.001149895 -0.001534997 13 6 -0.001775712 -0.002837713 -0.007144989 14 6 0.020601583 0.000685332 -0.023299409 15 1 -0.000782211 -0.000684824 0.000413344 16 1 0.000805914 -0.000076425 -0.001426216 17 16 -0.015094034 -0.007739856 0.032860637 18 8 -0.039749694 0.029642026 0.019544781 19 8 -0.005447167 0.003132434 0.001616384 ------------------------------------------------------------------- Cartesian Forces: Max 0.039749694 RMS 0.011746683 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= -0.0023773827 Current lowest Hessian eigenvalue = 0.0002690502 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007315 at pt 19 Maximum DWI gradient std dev = 0.002620412 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 2.65719 # 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 -1.459697 -1.378604 0.576220 2 6 0 -2.568891 -1.145248 -0.214735 3 6 0 -2.822306 0.145301 -0.735322 4 6 0 -1.952408 1.185315 -0.458198 5 1 0 -1.255444 -2.375771 0.962587 6 1 0 -3.255693 -1.957233 -0.453642 7 1 0 -3.697646 0.304173 -1.361490 8 1 0 -2.131865 2.178082 -0.868803 9 6 0 -0.803744 0.962042 0.342625 10 6 0 0.298270 1.929423 0.415403 11 1 0 0.749483 2.103544 1.399897 12 1 0 0.183044 2.854615 -0.157277 13 6 0 -0.547571 -0.327023 0.860307 14 6 0 0.760527 -0.606912 1.432259 15 1 0 1.147138 0.104822 2.162869 16 1 0 0.919374 -1.620115 1.798342 17 16 0 1.988023 -0.279199 -0.203391 18 8 0 1.557001 1.243512 -0.344649 19 8 0 1.755781 -1.359145 -1.132671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382164 0.000000 3 C 2.428814 1.414478 0.000000 4 C 2.808285 2.422983 1.383889 0.000000 5 H 1.088733 2.150678 3.419614 3.896886 0.000000 6 H 2.149659 1.089998 2.165138 3.402085 2.486338 7 H 3.405125 2.165631 1.087909 2.153649 4.306714 8 H 3.897425 3.415160 2.150982 1.089214 4.985949 9 C 2.442020 2.804829 2.429738 1.417955 3.424818 10 C 3.749581 4.251034 3.774289 2.526347 4.609570 11 H 4.205267 4.916634 4.599082 3.405272 4.926990 12 H 4.599647 4.855445 4.087376 2.727136 5.538978 13 C 1.420740 2.431244 2.818430 2.449324 2.170004 14 C 2.501540 3.753321 4.254518 3.761107 2.722791 15 H 3.393169 4.585253 4.915042 4.200553 3.656011 16 H 2.685495 4.055363 4.851424 4.605382 2.449354 17 S 3.701791 4.638495 4.858233 4.211500 4.034253 18 O 4.101702 4.769281 4.531779 3.511728 4.766332 19 O 3.641426 4.426189 4.835301 4.547512 3.806719 6 7 8 9 10 6 H 0.000000 7 H 2.476584 0.000000 8 H 4.305367 2.491174 0.000000 9 C 3.894646 3.422202 2.170303 0.000000 10 C 5.337790 4.665419 2.759814 1.468183 0.000000 11 H 5.997246 5.535337 3.668068 2.198492 1.096878 12 H 5.921708 4.797357 2.514511 2.192141 1.094174 13 C 3.423154 3.906119 3.431525 1.412553 2.450497 14 C 4.637889 5.339514 4.627852 2.468980 2.771403 15 H 5.521153 5.994395 4.923546 2.802508 2.665217 16 H 4.755656 5.916443 5.554279 3.428670 3.859729 17 S 5.511351 5.831668 4.842983 3.103672 2.848892 18 O 5.780889 5.433934 3.841339 2.474811 1.622515 19 O 5.092511 5.706037 5.262641 3.757071 3.916063 11 12 13 14 15 11 H 0.000000 12 H 1.819272 0.000000 13 C 2.807340 3.419370 0.000000 14 C 2.710672 3.852568 1.454849 0.000000 15 H 2.176038 3.724770 2.180641 1.090791 0.000000 16 H 3.748767 4.938606 2.168853 1.088957 1.777685 17 S 3.127615 3.616748 2.750087 2.071109 2.540422 18 O 2.105987 2.125681 2.889242 2.686233 2.784286 19 O 4.406444 4.602246 3.216002 2.852236 3.657079 16 17 18 19 16 H 0.000000 17 S 2.635717 0.000000 18 O 3.633090 1.588831 0.000000 19 O 3.059170 1.443531 2.726594 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7328191 0.8404765 0.7048545 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1984097675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= 0.000026 -0.000045 -0.000130 Rot= 1.000000 0.000005 0.000007 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.455654718581E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.83D-07 Max=5.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.62D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.81D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.91D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001149099 0.001643249 0.002969255 2 6 -0.002697481 0.002560482 -0.000191350 3 6 -0.000642644 -0.002012113 0.002563282 4 6 0.003540256 0.001191573 0.004130326 5 1 -0.000107666 0.000035659 0.000064521 6 1 0.000081383 -0.000033116 0.000016141 7 1 0.000126947 0.000251325 0.000052251 8 1 0.000219262 0.000001955 0.000196596 9 6 0.002087140 -0.005446842 -0.007712226 10 6 0.035034036 -0.018550860 -0.022352359 11 1 -0.001683036 0.000871511 0.000019307 12 1 0.001488735 -0.001028217 -0.001416386 13 6 -0.000675668 -0.003384872 -0.007152396 14 6 0.019636433 0.000307656 -0.023166584 15 1 -0.000628166 -0.000700169 0.000200503 16 1 0.000885361 -0.000120826 -0.001517444 17 16 -0.015123853 -0.007522741 0.033638382 18 8 -0.036910320 0.028121023 0.017784472 19 8 -0.005779817 0.003815322 0.001873709 ------------------------------------------------------------------- Cartesian Forces: Max 0.036910320 RMS 0.011215376 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007439 at pt 29 Maximum DWI gradient std dev = 0.002561053 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.92292 # 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 -1.459136 -1.377805 0.577826 2 6 0 -2.570364 -1.143892 -0.214731 3 6 0 -2.822650 0.144326 -0.733857 4 6 0 -1.950521 1.185976 -0.455979 5 1 0 -1.256298 -2.375623 0.963120 6 1 0 -3.255278 -1.957404 -0.453456 7 1 0 -3.696861 0.305863 -1.361047 8 1 0 -2.130505 2.178178 -0.867444 9 6 0 -0.802345 0.959126 0.338252 10 6 0 0.316499 1.919643 0.403447 11 1 0 0.739262 2.109104 1.400041 12 1 0 0.191969 2.848210 -0.166141 13 6 0 -0.547658 -0.329004 0.856303 14 6 0 0.771101 -0.606891 1.419507 15 1 0 1.143627 0.100336 2.163735 16 1 0 0.925426 -1.621097 1.788084 17 16 0 1.984895 -0.280726 -0.196332 18 8 0 1.542482 1.254719 -0.337759 19 8 0 1.753302 -1.357398 -1.131837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384807 0.000000 3 C 2.428285 1.411611 0.000000 4 C 2.807702 2.422951 1.386673 0.000000 5 H 1.088685 2.152037 3.418089 3.896252 0.000000 6 H 2.150722 1.089908 2.164038 3.403416 2.485462 7 H 3.406080 2.164446 1.087983 2.154866 4.306794 8 H 3.896737 3.414038 2.152549 1.089110 4.985209 9 C 2.439265 2.802564 2.427952 1.414416 3.423022 10 C 3.749194 4.254570 3.781464 2.533034 4.608279 11 H 4.203276 4.913562 4.593593 3.395867 4.928076 12 H 4.597699 4.854865 4.089159 2.727139 5.537250 13 C 1.417154 2.429505 2.815713 2.446482 2.168462 14 C 2.505333 3.758257 4.256331 3.760193 2.728927 15 H 3.387386 4.582460 4.912162 4.197055 3.651231 16 H 2.685154 4.057036 4.850256 4.602886 2.451488 17 S 3.696519 4.636353 4.856139 4.207865 4.029671 18 O 4.096119 4.762769 4.521531 3.495679 4.764959 19 O 3.639110 4.425015 4.832484 4.543550 3.805696 6 7 8 9 10 6 H 0.000000 7 H 2.478124 0.000000 8 H 4.305757 2.490518 0.000000 9 C 3.892278 3.419443 2.168825 0.000000 10 C 5.340728 4.671700 2.769446 1.476027 0.000000 11 H 5.994022 5.527610 3.658117 2.196907 1.099010 12 H 5.921148 4.797325 2.516873 2.193562 1.096437 13 C 3.420287 3.903483 3.429675 1.411566 2.451175 14 C 4.641509 5.341094 4.626670 2.469262 2.760873 15 H 5.516734 5.991382 4.921932 2.802984 2.663200 16 H 4.755618 5.915720 5.552030 3.427062 3.850306 17 S 5.507883 5.829494 4.840776 3.097050 2.825757 18 O 5.774913 5.422007 3.824157 2.458166 1.579412 19 O 5.089802 5.702917 5.258723 3.749504 3.893649 11 12 13 14 15 11 H 0.000000 12 H 1.816242 0.000000 13 C 2.810015 3.418644 0.000000 14 C 2.716252 3.845439 1.460666 0.000000 15 H 2.186753 3.726230 2.180403 1.092164 0.000000 16 H 3.754948 4.932713 2.169723 1.090082 1.775403 17 S 3.132299 3.606347 2.743026 2.047100 2.534336 18 O 2.096445 2.095841 2.881431 2.673688 2.783731 19 O 4.410818 4.588842 3.210095 2.835020 3.654790 16 17 18 19 16 H 0.000000 17 S 2.618583 0.000000 18 O 3.629089 1.604158 0.000000 19 O 3.046449 1.445000 2.738277 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392689 0.8431271 0.7059827 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4970777861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= 0.000029 -0.000049 -0.000163 Rot= 1.000000 0.000003 0.000000 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.511254183330E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=7.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000817300 0.001183135 0.002750472 2 6 -0.002553127 0.002253610 0.000232707 3 6 -0.000588722 -0.001427866 0.002665103 4 6 0.003163135 0.001156964 0.003769807 5 1 -0.000148189 0.000013700 0.000095994 6 1 0.000044848 -0.000015953 0.000041901 7 1 0.000111096 0.000256367 0.000083701 8 1 0.000192386 0.000023858 0.000215663 9 6 0.002997148 -0.004866760 -0.007918678 10 6 0.029594023 -0.016114562 -0.019856600 11 1 -0.001473314 0.000743195 -0.000191806 12 1 0.001168656 -0.000848729 -0.001253898 13 6 0.000486170 -0.003747268 -0.007116959 14 6 0.018076414 -0.000182405 -0.022335010 15 1 -0.000453004 -0.000703830 -0.000007084 16 1 0.000931182 -0.000172662 -0.001562920 17 16 -0.014613216 -0.007023879 0.033545373 18 8 -0.031713676 0.024929926 0.014729356 19 8 -0.006039106 0.004543157 0.002112874 ------------------------------------------------------------------- Cartesian Forces: Max 0.033545373 RMS 0.010153789 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 = 0.000007437 at pt 29 Maximum DWI gradient std dev = 0.002790102 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 3.18860 # 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 -1.458710 -1.377201 0.579497 2 6 0 -2.571942 -1.142543 -0.214433 3 6 0 -2.823010 0.143604 -0.732118 4 6 0 -1.948625 1.186688 -0.453712 5 1 0 -1.257580 -2.375612 0.964003 6 1 0 -3.255130 -1.957432 -0.452998 7 1 0 -3.696131 0.307823 -1.360251 8 1 0 -2.129179 2.178459 -0.865715 9 6 0 -0.800210 0.956121 0.333165 10 6 0 0.333352 1.910382 0.391668 11 1 0 0.729240 2.114460 1.398761 12 1 0 0.199521 2.842383 -0.174943 13 6 0 -0.547008 -0.331465 0.851718 14 6 0 0.782098 -0.607218 1.405585 15 1 0 1.140944 0.095167 2.163240 16 1 0 0.932578 -1.622646 1.776116 17 16 0 1.981492 -0.282337 -0.188333 18 8 0 1.528795 1.265721 -0.331586 19 8 0 1.750334 -1.355031 -1.130771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387326 0.000000 3 C 2.427858 1.408974 0.000000 4 C 2.807323 2.423034 1.389274 0.000000 5 H 1.088633 2.153303 3.416700 3.895823 0.000000 6 H 2.151707 1.089819 2.163097 3.404769 2.484547 7 H 3.407049 2.163392 1.088054 2.155920 4.306914 8 H 3.896265 3.413101 2.154039 1.089016 4.984688 9 C 2.436943 2.800587 2.426259 1.411097 3.421635 10 C 3.748996 4.257751 3.787746 2.538862 4.607426 11 H 4.201192 4.910016 4.587308 3.385761 4.929220 12 H 4.596063 4.854091 4.090176 2.726457 5.536046 13 C 1.413813 2.427937 2.813256 2.444068 2.167038 14 C 2.509286 3.763059 4.257970 3.759246 2.735415 15 H 3.381466 4.579386 4.909009 4.193482 3.646346 16 H 2.685218 4.058872 4.849259 4.600633 2.454237 17 S 3.690973 4.634047 4.853903 4.204079 4.025080 18 O 4.091490 4.757047 4.511959 3.480461 4.764635 19 O 3.636410 4.423448 4.829110 4.538837 3.804893 6 7 8 9 10 6 H 0.000000 7 H 2.479712 0.000000 8 H 4.306240 2.489816 0.000000 9 C 3.890177 3.416769 2.167391 0.000000 10 C 5.343282 4.676981 2.777938 1.482903 0.000000 11 H 5.990369 5.519057 3.647260 2.194644 1.101186 12 H 5.920317 4.796358 2.518095 2.194452 1.098901 13 C 3.417598 3.901086 3.428201 1.410988 2.452052 14 C 4.645064 5.342442 4.625401 2.469375 2.750947 15 H 5.512108 5.988114 4.920201 2.803301 2.661893 16 H 4.755831 5.915104 5.549957 3.425595 3.841621 17 S 5.504381 5.827271 4.838593 3.089273 2.803709 18 O 5.769697 5.410690 3.807776 2.441723 1.538755 19 O 5.086938 5.699275 5.254182 3.740295 3.871509 11 12 13 14 15 11 H 0.000000 12 H 1.813013 0.000000 13 C 2.812582 3.418282 0.000000 14 C 2.722200 3.838908 1.466060 0.000000 15 H 2.198061 3.728347 2.179745 1.093690 0.000000 16 H 3.761609 4.927523 2.170445 1.091344 1.773179 17 S 3.135544 3.597148 2.734490 2.021056 2.525653 18 O 2.086562 2.068180 2.874051 2.661432 2.782944 19 O 4.413448 4.575687 3.202457 2.815991 3.650333 16 17 18 19 16 H 0.000000 17 S 2.599174 0.000000 18 O 3.624989 1.619241 0.000000 19 O 3.031556 1.446477 2.748840 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7461458 0.8459196 0.7071025 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8122746585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= 0.000028 -0.000053 -0.000198 Rot= 1.000000 -0.000002 -0.000009 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.559498003279E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.48D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.60D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000479304 0.000672555 0.002419012 2 6 -0.002331745 0.001907482 0.000711451 3 6 -0.000534298 -0.000782188 0.002721244 4 6 0.002691559 0.001036749 0.003243630 5 1 -0.000184834 -0.000005638 0.000133423 6 1 -0.000004662 0.000010265 0.000079490 7 1 0.000081954 0.000253818 0.000126365 8 1 0.000156210 0.000046187 0.000237974 9 6 0.003659399 -0.004379164 -0.007848502 10 6 0.022219318 -0.012327116 -0.016183756 11 1 -0.001218588 0.000602205 -0.000330913 12 1 0.000782707 -0.000622138 -0.001055096 13 6 0.001608178 -0.003920344 -0.007065952 14 6 0.015947665 -0.000779206 -0.020728445 15 1 -0.000277533 -0.000700656 -0.000182826 16 1 0.000927689 -0.000232181 -0.001549478 17 16 -0.013397505 -0.006302790 0.032467247 18 8 -0.024371492 0.020259314 0.010508274 19 8 -0.006233325 0.005262849 0.002296859 ------------------------------------------------------------------- Cartesian Forces: Max 0.032467247 RMS 0.008650828 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 = 0.000007036 at pt 29 Maximum DWI gradient std dev = 0.003425166 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 3.45415 # 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 -1.458445 -1.376872 0.581250 2 6 0 -2.573693 -1.141158 -0.213665 3 6 0 -2.823422 0.143229 -0.729944 4 6 0 -1.946701 1.187433 -0.451398 5 1 0 -1.259477 -2.375765 0.965468 6 1 0 -3.255487 -1.957171 -0.451996 7 1 0 -3.695588 0.310177 -1.358804 8 1 0 -2.127931 2.179010 -0.863357 9 6 0 -0.797177 0.952771 0.327059 10 6 0 0.347791 1.902372 0.380383 11 1 0 0.719341 2.119753 1.396145 12 1 0 0.205026 2.837461 -0.183793 13 6 0 -0.545357 -0.334579 0.846097 14 6 0 0.793768 -0.608142 1.389999 15 1 0 1.139198 0.088829 2.161242 16 1 0 0.941073 -1.625142 1.761773 17 16 0 1.977782 -0.284082 -0.178930 18 8 0 1.516742 1.276202 -0.326723 19 8 0 1.746563 -1.351692 -1.129373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389687 0.000000 3 C 2.427571 1.406612 0.000000 4 C 2.807208 2.423216 1.391614 0.000000 5 H 1.088576 2.154477 3.415505 3.895660 0.000000 6 H 2.152604 1.089735 2.162317 3.406091 2.483642 7 H 3.408043 2.162490 1.088123 2.156751 4.307106 8 H 3.896075 3.412378 2.155438 1.088935 4.984455 9 C 2.434979 2.798737 2.424517 1.408001 3.420590 10 C 3.749171 4.260404 3.792625 2.543166 4.607396 11 H 4.199189 4.906026 4.580182 3.374968 4.930607 12 H 4.594892 4.852997 4.090069 2.724726 5.535639 13 C 1.410762 2.426482 2.811012 2.442085 2.165793 14 C 2.513460 3.767710 4.259434 3.758324 2.742359 15 H 3.375263 4.575873 4.905535 4.189939 3.641118 16 H 2.685695 4.060810 4.848424 4.598689 2.457633 17 S 3.685066 4.631599 4.851574 4.200138 4.020526 18 O 4.088393 4.752691 4.503691 3.466822 4.765922 19 O 3.633034 4.421251 4.824842 4.532880 3.804387 6 7 8 9 10 6 H 0.000000 7 H 2.481301 0.000000 8 H 4.306808 2.489087 0.000000 9 C 3.888184 3.414066 2.166024 0.000000 10 C 5.345329 4.680681 2.784353 1.488469 0.000000 11 H 5.986333 5.509619 3.635357 2.191944 1.103211 12 H 5.919086 4.794018 2.517550 2.194867 1.101394 13 C 3.415063 3.898879 3.427085 1.410703 2.453274 14 C 4.648579 5.343552 4.624084 2.469290 2.742426 15 H 5.507121 5.984554 4.918455 2.803600 2.662090 16 H 4.756273 5.914566 5.548124 3.424260 3.834525 17 S 5.500990 5.825150 4.836543 3.079972 2.783933 18 O 5.765810 5.400628 3.792978 2.426162 1.502842 19 O 5.083891 5.694862 5.248650 3.728586 3.850307 11 12 13 14 15 11 H 0.000000 12 H 1.809925 0.000000 13 C 2.815272 3.418419 0.000000 14 C 2.728917 3.833486 1.471027 0.000000 15 H 2.210499 3.731869 2.178671 1.095402 0.000000 16 H 3.769229 4.923598 2.171057 1.092797 1.771024 17 S 3.137348 3.589807 2.723868 1.992095 2.513700 18 O 2.077426 2.044151 2.867468 2.649638 2.782511 19 O 4.414109 4.562834 3.192162 2.794266 3.643095 16 17 18 19 16 H 0.000000 17 S 2.576730 0.000000 18 O 3.620913 1.633673 0.000000 19 O 3.013688 1.447963 2.757335 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7535960 0.8488832 0.7081880 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1408093708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= 0.000016 -0.000058 -0.000230 Rot= 1.000000 -0.000010 -0.000022 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.598542909652E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=9.78D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=8.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.90D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179075 0.000145994 0.001968988 2 6 -0.002059394 0.001552927 0.001218183 3 6 -0.000512540 -0.000152183 0.002716464 4 6 0.002125801 0.000824675 0.002559476 5 1 -0.000212447 -0.000020578 0.000172569 6 1 -0.000067898 0.000045128 0.000132894 7 1 0.000035843 0.000240628 0.000180061 8 1 0.000110284 0.000066097 0.000260343 9 6 0.003940524 -0.003966317 -0.007448757 10 6 0.013811435 -0.007630269 -0.011789737 11 1 -0.000941837 0.000469423 -0.000384251 12 1 0.000375682 -0.000375932 -0.000833349 13 6 0.002564351 -0.003908506 -0.006991922 14 6 0.013222975 -0.001473315 -0.018182849 15 1 -0.000128602 -0.000695055 -0.000295158 16 1 0.000854398 -0.000299494 -0.001458638 17 16 -0.011252338 -0.005377739 0.030184849 18 8 -0.015686452 0.014660879 0.005625378 19 8 -0.006358861 0.005893636 0.002365455 ------------------------------------------------------------------- Cartesian Forces: Max 0.030184849 RMS 0.006921479 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 = 0.000005849 at pt 33 Maximum DWI gradient std dev = 0.004441620 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26518 NET REACTION COORDINATE UP TO THIS POINT = 3.71933 # 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 -1.458370 -1.376983 0.583016 2 6 0 -2.575710 -1.139698 -0.212128 3 6 0 -2.823985 0.143339 -0.727129 4 6 0 -1.944809 1.188147 -0.449144 5 1 0 -1.262222 -2.376127 0.967843 6 1 0 -3.256829 -1.956350 -0.449883 7 1 0 -3.695578 0.313023 -1.356170 8 1 0 -2.126921 2.179942 -0.860024 9 6 0 -0.793122 0.948801 0.319636 10 6 0 0.358184 1.896794 0.370138 11 1 0 0.709672 2.125178 1.392294 12 1 0 0.207451 2.833980 -0.192692 13 6 0 -0.542341 -0.338571 0.838819 14 6 0 0.805965 -0.610125 1.372713 15 1 0 1.138396 0.080584 2.157849 16 1 0 0.950772 -1.629249 1.744600 17 16 0 1.973960 -0.285969 -0.167725 18 8 0 1.507711 1.285563 -0.324092 19 8 0 1.741531 -1.346875 -1.127556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391764 0.000000 3 C 2.427501 1.404653 0.000000 4 C 2.807467 2.423443 1.393502 0.000000 5 H 1.088510 2.155537 3.414636 3.895873 0.000000 6 H 2.153369 1.089665 2.161692 3.407235 2.482864 7 H 3.409055 2.161789 1.088191 2.157250 4.307410 8 H 3.896286 3.411919 2.156690 1.088874 4.984634 9 C 2.433351 2.796824 2.422579 1.405238 3.419850 10 C 3.750040 4.262282 3.795365 2.545031 4.608776 11 H 4.197675 4.901768 4.572348 3.363807 4.932573 12 H 4.594442 4.851442 4.088371 2.721537 5.536425 13 C 1.408135 2.425053 2.808973 2.440621 2.164835 14 C 2.517719 3.771989 4.260702 3.757620 2.749561 15 H 3.368649 4.571703 4.901785 4.186797 3.635177 16 H 2.686426 4.062576 4.847711 4.597241 2.461407 17 S 3.678969 4.629289 4.849485 4.196304 4.016360 18 O 4.087742 4.750658 4.497855 3.456157 4.769654 19 O 3.628544 4.418088 4.819234 4.525007 3.804286 6 7 8 9 10 6 H 0.000000 7 H 2.482722 0.000000 8 H 4.307415 2.488420 0.000000 9 C 3.886118 3.411273 2.164793 0.000000 10 C 5.346725 4.682035 2.787332 1.492228 0.000000 11 H 5.982108 5.499471 3.622457 2.189258 1.104765 12 H 5.917317 4.789837 2.514436 2.194887 1.103548 13 C 3.412683 3.896851 3.426349 1.410592 2.455089 14 C 4.651932 5.344426 4.622923 2.469069 2.736842 15 H 5.501579 5.980774 4.917028 2.804209 2.665194 16 H 4.756749 5.914031 5.546729 3.423161 3.830572 17 S 5.498267 5.823645 4.834999 3.069025 2.768480 18 O 5.764257 5.393072 3.781228 2.412804 1.475456 19 O 5.080778 5.689435 5.241654 3.713349 3.831204 11 12 13 14 15 11 H 0.000000 12 H 1.807431 0.000000 13 C 2.818498 3.419252 0.000000 14 C 2.737067 3.830219 1.475370 0.000000 15 H 2.224914 3.738034 2.177248 1.097282 0.000000 16 H 3.778620 4.921996 2.171561 1.094478 1.769040 17 S 3.137787 3.585423 2.710658 1.960163 2.498164 18 O 2.070700 2.026213 2.862322 2.639172 2.783594 19 O 4.412429 4.550486 3.177953 2.769374 3.632533 16 17 18 19 16 H 0.000000 17 S 2.551137 0.000000 18 O 3.617429 1.646679 0.000000 19 O 2.992377 1.449421 2.762238 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7616019 0.8519524 0.7091570 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4664380716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000020 -0.000065 -0.000247 Rot= 1.000000 -0.000023 -0.000039 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.628257762432E-01 A.U. after 16 cycles NFock= 15 Conv=0.97D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.17D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.14D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027242 -0.000338717 0.001401579 2 6 -0.001793373 0.001224716 0.001694214 3 6 -0.000575974 0.000341315 0.002631286 4 6 0.001497132 0.000535806 0.001767843 5 1 -0.000223021 -0.000029855 0.000201514 6 1 -0.000142301 0.000084016 0.000204452 7 1 -0.000029276 0.000213473 0.000240739 8 1 0.000056853 0.000077705 0.000272813 9 6 0.003767071 -0.003548666 -0.006697749 10 6 0.006322110 -0.003190662 -0.007728861 11 1 -0.000672726 0.000365252 -0.000366810 12 1 0.000034461 -0.000165972 -0.000621707 13 6 0.003154364 -0.003714830 -0.006826592 14 6 0.009936256 -0.002218790 -0.014554065 15 1 -0.000044878 -0.000688386 -0.000304740 16 1 0.000692012 -0.000370068 -0.001272232 17 16 -0.008021099 -0.004215837 0.026472668 18 8 -0.007545972 0.009324981 0.001254447 19 8 -0.006384396 0.006314520 0.002231200 ------------------------------------------------------------------- Cartesian Forces: Max 0.026472668 RMS 0.005311902 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 = 0.000003884 at pt 33 Maximum DWI gradient std dev = 0.004973699 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 = 0.26454 NET REACTION COORDINATE UP TO THIS POINT = 3.98387 # 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 -1.458479 -1.377742 0.584518 2 6 0 -2.578107 -1.138171 -0.209487 3 6 0 -2.824921 0.144000 -0.723535 4 6 0 -1.943147 1.188677 -0.447237 5 1 0 -1.265869 -2.376750 0.971271 6 1 0 -3.259888 -1.954647 -0.445750 7 1 0 -3.696762 0.316272 -1.351640 8 1 0 -2.126458 2.181261 -0.855567 9 6 0 -0.788196 0.944142 0.310936 10 6 0 0.363513 1.894501 0.361234 11 1 0 0.700709 2.130902 1.387284 12 1 0 0.206228 2.832254 -0.201631 13 6 0 -0.537857 -0.343518 0.829471 14 6 0 0.817486 -0.613783 1.355282 15 1 0 1.137890 0.069715 2.154199 16 1 0 0.960315 -1.635757 1.725466 17 16 0 1.970778 -0.287814 -0.155020 18 8 0 1.502929 1.293210 -0.324301 19 8 0 1.734846 -1.340147 -1.125410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393343 0.000000 3 C 2.427729 1.403255 0.000000 4 C 2.808189 2.423617 1.394710 0.000000 5 H 1.088436 2.156440 3.414263 3.896554 0.000000 6 H 2.153914 1.089624 2.161176 3.407975 2.482384 7 H 3.410030 2.161321 1.088256 2.157360 4.307845 8 H 3.896992 3.411749 2.157711 1.088834 4.985320 9 C 2.432133 2.794753 2.420456 1.403045 3.419435 10 C 3.751944 4.263326 3.795667 2.544110 4.612008 11 H 4.197274 4.897668 4.564363 3.353093 4.935527 12 H 4.594926 4.849417 4.084967 2.716888 5.538636 13 C 1.406117 2.423535 2.807163 2.439763 2.164287 14 C 2.521454 3.775386 4.261790 3.757530 2.756064 15 H 3.361571 4.566687 4.898035 4.184774 3.628025 16 H 2.686802 4.063504 4.846975 4.596538 2.464504 17 S 3.673509 4.628004 4.848547 4.193355 4.013486 18 O 4.090217 4.751804 4.495593 3.449852 4.776333 19 O 3.622513 4.413759 4.812034 4.514699 3.804591 6 7 8 9 10 6 H 0.000000 7 H 2.483660 0.000000 8 H 4.307940 2.487997 0.000000 9 C 3.883918 3.408539 2.163825 0.000000 10 C 5.347541 4.680874 2.786178 1.494037 0.000000 11 H 5.978132 5.489294 3.609126 2.187181 1.105607 12 H 5.915063 4.783933 2.508555 2.194668 1.104959 13 C 3.410480 3.895029 3.426006 1.410538 2.457732 14 C 4.654741 5.345173 4.622438 2.469009 2.736003 15 H 5.495292 5.977087 4.916634 2.805717 2.672870 16 H 4.756679 5.913322 5.546128 3.422582 3.831453 17 S 5.497520 5.823902 4.834712 3.057249 2.759043 18 O 5.766086 5.389492 3.774033 2.403046 1.459376 19 O 5.078082 5.683069 5.232857 3.694159 3.814920 11 12 13 14 15 11 H 0.000000 12 H 1.805839 0.000000 13 C 2.822758 3.420872 0.000000 14 C 2.747355 3.830507 1.478674 0.000000 15 H 2.242271 3.748273 2.175729 1.099134 0.000000 16 H 3.790711 4.923969 2.171914 1.096297 1.767478 17 S 3.137191 3.584778 2.695474 1.928043 2.480730 18 O 2.067561 2.016218 2.859175 2.632005 2.788038 19 O 4.408089 4.538609 3.159115 2.742806 3.619379 16 17 18 19 16 H 0.000000 17 S 2.524721 0.000000 18 O 3.615913 1.657461 0.000000 19 O 2.968969 1.450767 2.762269 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7697327 0.8548431 0.7098628 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7557607484 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000097 -0.000081 -0.000221 Rot= 1.000000 -0.000036 -0.000058 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.650427421654E-01 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109736 -0.000695295 0.000763477 2 6 -0.001633115 0.000948846 0.002036980 3 6 -0.000763386 0.000575760 0.002475391 4 6 0.000919200 0.000227287 0.001012676 5 1 -0.000208402 -0.000034158 0.000198886 6 1 -0.000215706 0.000115193 0.000284797 7 1 -0.000104638 0.000175260 0.000297031 8 1 0.000007067 0.000072402 0.000258886 9 6 0.003244118 -0.003046401 -0.005729092 10 6 0.001882880 -0.000467164 -0.005169654 11 1 -0.000452273 0.000296445 -0.000326930 12 1 -0.000145928 -0.000051337 -0.000474605 13 6 0.003164945 -0.003351036 -0.006422315 14 6 0.006454904 -0.002868084 -0.010145536 15 1 -0.000058759 -0.000675241 -0.000196459 16 1 0.000454904 -0.000424601 -0.001004614 17 16 -0.004038970 -0.002811549 0.021563311 18 8 -0.002157585 0.005583722 -0.001262294 19 8 -0.006239522 0.006429952 0.001840065 ------------------------------------------------------------------- Cartesian Forces: Max 0.021563311 RMS 0.004038073 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 = 0.000002028 at pt 33 Maximum DWI gradient std dev = 0.004023343 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26433 NET REACTION COORDINATE UP TO THIS POINT = 4.24821 # 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 -1.458715 -1.379248 0.585322 2 6 0 -2.581136 -1.136627 -0.205568 3 6 0 -2.826602 0.145058 -0.719111 4 6 0 -1.941879 1.188841 -0.445968 5 1 0 -1.270074 -2.377699 0.975229 6 1 0 -3.265373 -1.951944 -0.438681 7 1 0 -3.699915 0.319708 -1.344610 8 1 0 -2.126753 2.182693 -0.850424 9 6 0 -0.782784 0.939000 0.301265 10 6 0 0.365248 1.894644 0.352834 11 1 0 0.692767 2.137035 1.380949 12 1 0 0.202522 2.831557 -0.211276 13 6 0 -0.532447 -0.349231 0.818267 14 6 0 0.826548 -0.619525 1.340486 15 1 0 1.135970 0.055866 2.152601 16 1 0 0.967424 -1.645106 1.706529 17 16 0 1.969343 -0.289225 -0.141843 18 8 0 1.502010 1.299306 -0.326682 19 8 0 1.726409 -1.331321 -1.123279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394346 0.000000 3 C 2.428203 1.402390 0.000000 4 C 2.809286 2.423683 1.395286 0.000000 5 H 1.088355 2.157180 3.414363 3.897606 0.000000 6 H 2.154200 1.089616 2.160689 3.408257 2.482263 7 H 3.410875 2.161016 1.088313 2.157229 4.308339 8 H 3.898085 3.411772 2.158469 1.088809 4.986390 9 C 2.431428 2.792700 2.418409 1.401528 3.419381 10 C 3.754899 4.263989 3.794473 2.541472 4.616771 11 H 4.198350 4.894113 4.556773 3.343360 4.939653 12 H 4.596212 4.847192 4.080536 2.711468 5.541903 13 C 1.404696 2.421850 2.805531 2.439356 2.164119 14 C 2.523861 3.777563 4.262866 3.758429 2.760509 15 H 3.353850 4.560689 4.894555 4.184418 3.619046 16 H 2.685877 4.062874 4.845932 4.596579 2.465338 17 S 3.669945 4.629148 4.850044 4.192234 4.012903 18 O 4.095400 4.756104 4.497019 3.447725 4.785372 19 O 3.614780 4.408520 4.803433 4.501811 3.804938 6 7 8 9 10 6 H 0.000000 7 H 2.483935 0.000000 8 H 4.308272 2.487925 0.000000 9 C 3.881794 3.406183 2.163195 0.000000 10 C 5.348285 4.678386 2.782242 1.494622 0.000000 11 H 5.974753 5.479690 3.595943 2.185922 1.105913 12 H 5.912689 4.777327 2.501012 2.194380 1.105670 13 C 3.408444 3.893375 3.425928 1.410496 2.461191 14 C 4.656671 5.346098 4.623256 2.469601 2.740311 15 H 5.487975 5.973766 4.918019 2.808734 2.685941 16 H 4.755276 5.912190 5.546529 3.422805 3.837309 17 S 5.500454 5.827343 4.836369 3.046158 2.754471 18 O 5.771578 5.390345 3.771287 2.396753 1.452032 19 O 5.076588 5.676255 5.222030 3.671475 3.799805 11 12 13 14 15 11 H 0.000000 12 H 1.804960 0.000000 13 C 2.828300 3.423091 0.000000 14 C 2.760101 3.835015 1.480756 0.000000 15 H 2.263435 3.763469 2.174435 1.100649 0.000000 16 H 3.806051 4.929864 2.172076 1.098020 1.766549 17 S 3.136124 3.586887 2.680366 1.900625 2.465374 18 O 2.067043 2.012407 2.857901 2.630135 2.797672 19 O 4.401030 4.525874 3.136324 2.717819 3.606147 16 17 18 19 16 H 0.000000 17 S 2.501745 0.000000 18 O 3.617912 1.666132 0.000000 19 O 2.946580 1.451963 2.757738 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7775118 0.8571611 0.7101882 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9832560330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000215 -0.000118 -0.000150 Rot= 1.000000 -0.000039 -0.000073 0.000016 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.667230032406E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133250 -0.000873798 0.000146925 2 6 -0.001641863 0.000713107 0.002174402 3 6 -0.001039123 0.000570994 0.002307999 4 6 0.000507083 -0.000046252 0.000428750 5 1 -0.000169862 -0.000037682 0.000150886 6 1 -0.000270037 0.000128531 0.000348995 7 1 -0.000170086 0.000139025 0.000337280 8 1 -0.000022915 0.000048028 0.000209566 9 6 0.002618168 -0.002501850 -0.004793171 10 6 0.000370424 0.000369113 -0.004058112 11 1 -0.000304709 0.000245598 -0.000302303 12 1 -0.000168178 -0.000030474 -0.000412442 13 6 0.002635912 -0.002863646 -0.005650507 14 6 0.003449043 -0.003194808 -0.005919418 15 1 -0.000145221 -0.000645026 -0.000033602 16 1 0.000213334 -0.000433624 -0.000721969 17 16 -0.000285210 -0.001345903 0.016426104 18 8 0.000401348 0.003462167 -0.001913248 19 8 -0.005844856 0.006296500 0.001273868 ------------------------------------------------------------------- Cartesian Forces: Max 0.016426104 RMS 0.003072284 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 = 0.000001037 at pt 33 Maximum DWI gradient std dev = 0.003712963 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 = 0.26451 NET REACTION COORDINATE UP TO THIS POINT = 4.51272 # 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 -1.459102 -1.381416 0.585034 2 6 0 -2.585209 -1.135170 -0.200460 3 6 0 -2.829437 0.146254 -0.713792 4 6 0 -1.941014 1.188466 -0.445498 5 1 0 -1.274198 -2.379107 0.978435 6 1 0 -3.273608 -1.948464 -0.428386 7 1 0 -3.705537 0.323268 -1.334795 8 1 0 -2.127604 2.183713 -0.845654 9 6 0 -0.777253 0.933619 0.290889 10 6 0 0.365782 1.895440 0.343813 11 1 0 0.685711 2.143435 1.373078 12 1 0 0.198431 2.830509 -0.222739 13 6 0 -0.527077 -0.355340 0.806137 14 6 0 0.832105 -0.627097 1.330276 15 1 0 1.131001 0.039454 2.154822 16 1 0 0.970661 -1.656820 1.689682 17 16 0 1.970366 -0.289828 -0.129198 18 8 0 1.503902 1.304210 -0.329905 19 8 0 1.716546 -1.320383 -1.121607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394903 0.000000 3 C 2.428692 1.401858 0.000000 4 C 2.810432 2.423698 1.395522 0.000000 5 H 1.088275 2.157759 3.414652 3.898693 0.000000 6 H 2.154297 1.089629 2.160229 3.408288 2.482385 7 H 3.411474 2.160761 1.088361 2.157071 4.308744 8 H 3.899219 3.411841 2.158980 1.088787 4.987477 9 C 2.431219 2.791060 2.416772 1.400555 3.419624 10 C 3.758480 4.264877 3.793099 2.538530 4.622124 11 H 4.200692 4.891236 4.549728 3.334498 4.944732 12 H 4.597850 4.845179 4.076070 2.706133 5.545409 13 C 1.403705 2.420182 2.804041 2.439087 2.164142 14 C 2.524680 3.778799 4.264174 3.760297 2.762217 15 H 3.345406 4.553824 4.891362 4.185591 3.608089 16 H 2.683252 4.060661 4.844431 4.597010 2.463121 17 S 3.669188 4.633891 4.854897 4.193363 4.014864 18 O 4.102327 4.763209 4.501784 3.448798 4.795458 19 O 3.605702 4.403171 4.794090 4.486557 3.804685 6 7 8 9 10 6 H 0.000000 7 H 2.483728 0.000000 8 H 4.308402 2.488049 0.000000 9 C 3.880148 3.404442 2.162848 0.000000 10 C 5.349490 4.676012 2.777572 1.494801 0.000000 11 H 5.972028 5.470708 3.583174 2.185190 1.106003 12 H 5.910663 4.771153 2.493353 2.194076 1.106048 13 C 3.406688 3.891877 3.425915 1.410490 2.465147 14 C 4.657873 5.347522 4.625495 2.471071 2.748410 15 H 5.479540 5.970769 4.921302 2.813399 2.703701 16 H 4.752377 5.910587 5.547690 3.423770 3.846530 17 S 5.508162 5.834829 4.839946 3.036891 2.752058 18 O 5.780500 5.395397 3.771918 2.392988 1.448712 19 O 5.077074 5.669746 5.208870 3.646191 3.783323 11 12 13 14 15 11 H 0.000000 12 H 1.804479 0.000000 13 C 2.834811 3.425578 0.000000 14 C 2.774727 3.842973 1.481873 0.000000 15 H 2.288262 3.783182 2.173485 1.101592 0.000000 16 H 3.824051 4.938604 2.172031 1.099409 1.766185 17 S 3.134954 3.589569 2.667652 1.881343 2.455546 18 O 2.067338 2.011301 2.858246 2.633905 2.812922 19 O 4.391367 4.510271 3.111487 2.697148 3.595414 16 17 18 19 16 H 0.000000 17 S 2.485237 0.000000 18 O 3.623641 1.672970 0.000000 19 O 2.927948 1.453046 2.749635 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7849152 0.8585813 0.7100893 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1439969469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000344 -0.000173 -0.000072 Rot= 1.000000 -0.000029 -0.000079 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.680341701996E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000191178 -0.000899112 -0.000344135 2 6 -0.001764703 0.000505104 0.002128992 3 6 -0.001320562 0.000468607 0.002178431 4 6 0.000263425 -0.000276145 0.000021884 5 1 -0.000121815 -0.000045311 0.000071858 6 1 -0.000294160 0.000125621 0.000374957 7 1 -0.000211870 0.000115735 0.000358407 8 1 -0.000027024 0.000014223 0.000134996 9 6 0.002050177 -0.002043815 -0.004022040 10 6 0.000180768 0.000245031 -0.003581950 11 1 -0.000218415 0.000197930 -0.000287553 12 1 -0.000115433 -0.000058113 -0.000396212 13 6 0.001887234 -0.002346382 -0.004594624 14 6 0.001426533 -0.003066845 -0.002876701 15 1 -0.000227796 -0.000584325 0.000086079 16 1 0.000044807 -0.000386738 -0.000494118 17 16 0.002272796 -0.000183544 0.012166330 18 8 0.001548251 0.002172258 -0.001626991 19 8 -0.005181034 0.006045819 0.000702391 ------------------------------------------------------------------- Cartesian Forces: Max 0.012166330 RMS 0.002411868 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 = 0.000000389 at pt 33 Maximum DWI gradient std dev = 0.003715458 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26455 NET REACTION COORDINATE UP TO THIS POINT = 4.77727 # 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 -1.459791 -1.383990 0.583575 2 6 0 -2.590546 -1.133919 -0.194527 3 6 0 -2.833627 0.147418 -0.707625 4 6 0 -1.940482 1.187427 -0.445895 5 1 0 -1.277682 -2.381094 0.979583 6 1 0 -3.284143 -1.944669 -0.415703 7 1 0 -3.713558 0.327035 -1.322497 8 1 0 -2.128437 2.183817 -0.842506 9 6 0 -0.771974 0.928175 0.280209 10 6 0 0.366435 1.895629 0.333909 11 1 0 0.679280 2.149661 1.363936 12 1 0 0.195449 2.828114 -0.236358 13 6 0 -0.522604 -0.361392 0.794442 14 6 0 0.834481 -0.635390 1.324478 15 1 0 1.123075 0.022187 2.160335 16 1 0 0.970554 -1.669276 1.675745 17 16 0 1.973601 -0.289590 -0.117665 18 8 0 1.508022 1.307906 -0.332837 19 8 0 1.706177 -1.307678 -1.120729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395200 0.000000 3 C 2.428957 1.401493 0.000000 4 C 2.811238 2.423720 1.395647 0.000000 5 H 1.088212 2.158146 3.414822 3.899441 0.000000 6 H 2.154339 1.089638 2.159863 3.408278 2.482575 7 H 3.411770 2.160522 1.088397 2.156966 4.308947 8 H 3.900005 3.411860 2.159260 1.088770 4.988207 9 C 2.431302 2.790127 2.415742 1.399946 3.419960 10 C 3.762092 4.266280 3.792285 2.536042 4.627135 11 H 4.203722 4.889015 4.543221 3.326340 4.950270 12 H 4.599340 4.843679 4.072288 2.701474 5.548376 13 C 1.403029 2.418934 2.802841 2.438781 2.164167 14 C 2.524485 3.779777 4.265823 3.762619 2.761824 15 H 3.336871 4.546751 4.888391 4.187554 3.596328 16 H 2.679702 4.057827 4.842791 4.597417 2.458839 17 S 3.671190 4.642224 4.862970 4.196352 4.018605 18 O 4.110234 4.772829 4.509669 3.452459 4.805342 19 O 3.596363 4.398849 4.785162 4.469796 3.803544 6 7 8 9 10 6 H 0.000000 7 H 2.483407 0.000000 8 H 4.308388 2.488099 0.000000 9 C 3.879242 3.403373 2.162664 0.000000 10 C 5.351310 4.674453 2.773335 1.494934 0.000000 11 H 5.969872 5.462226 3.571111 2.184636 1.106057 12 H 5.909245 4.766071 2.486560 2.193745 1.106331 13 C 3.405483 3.890700 3.425841 1.410533 2.469134 14 C 4.658917 5.349523 4.628458 2.473041 2.757961 15 H 5.470655 5.967920 4.925650 2.819025 2.723624 16 H 4.748941 5.908944 5.549023 3.425008 3.856687 17 S 5.520144 5.845992 4.844570 3.029759 2.749925 18 O 5.792318 5.404297 3.775025 2.391318 1.446786 19 O 5.079972 5.664497 5.193477 3.619793 3.764579 11 12 13 14 15 11 H 0.000000 12 H 1.804254 0.000000 13 C 2.841520 3.427987 0.000000 14 C 2.789650 3.852327 1.482462 0.000000 15 H 2.314595 3.804978 2.172799 1.101976 0.000000 16 H 3.842700 4.948075 2.171815 1.100376 1.766108 17 S 3.133744 3.591099 2.658597 1.870013 2.451507 18 O 2.067463 2.010768 2.860201 2.641353 2.831460 19 O 4.379643 4.491011 3.087200 2.681578 3.588026 16 17 18 19 16 H 0.000000 17 S 2.475067 0.000000 18 O 3.631375 1.677813 0.000000 19 O 2.914131 1.454014 2.738854 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7922658 0.8589790 0.7095933 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2477052548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000436 -0.000219 -0.000029 Rot= 1.000000 -0.000009 -0.000078 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.691079347577E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000292873 -0.000839270 -0.000634408 2 6 -0.001879041 0.000347272 0.001988480 3 6 -0.001539949 0.000376026 0.002082427 4 6 0.000128439 -0.000457417 -0.000256691 5 1 -0.000082456 -0.000055744 -0.000003529 6 1 -0.000291004 0.000114025 0.000364578 7 1 -0.000230710 0.000104252 0.000363984 8 1 -0.000014526 -0.000016210 0.000057382 9 6 0.001589329 -0.001725346 -0.003416643 10 6 0.000276123 -0.000085417 -0.003260713 11 1 -0.000172310 0.000156082 -0.000271993 12 1 -0.000056854 -0.000093034 -0.000385904 13 6 0.001227268 -0.001899977 -0.003549787 14 6 0.000381740 -0.002602300 -0.001262881 15 1 -0.000257559 -0.000490580 0.000126570 16 1 -0.000031166 -0.000308781 -0.000340840 17 16 0.003419115 0.000425141 0.009231751 18 8 0.002165399 0.001314724 -0.001064766 19 8 -0.004338965 0.005736554 0.000232981 ------------------------------------------------------------------- Cartesian Forces: Max 0.009231751 RMS 0.001998957 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 = 0.000000082 at pt 32 Maximum DWI gradient std dev = 0.003859805 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26494 NET REACTION COORDINATE UP TO THIS POINT = 5.04221 # 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 -1.460919 -1.386731 0.581255 2 6 0 -2.597038 -1.132881 -0.188102 3 6 0 -2.839108 0.148524 -0.700723 4 6 0 -1.940198 1.185725 -0.447126 5 1 0 -1.280474 -2.383652 0.978387 6 1 0 -3.296145 -1.940899 -0.401775 7 1 0 -3.723543 0.331094 -1.308264 8 1 0 -2.128773 2.182824 -0.841642 9 6 0 -0.767164 0.922708 0.269523 10 6 0 0.367487 1.894847 0.323356 11 1 0 0.673055 2.155513 1.353995 12 1 0 0.193908 2.824161 -0.251776 13 6 0 -0.519295 -0.367155 0.783915 14 6 0 0.834846 -0.643275 1.321397 15 1 0 1.113534 0.006002 2.167120 16 1 0 0.968732 -1.680864 1.664498 17 16 0 1.978184 -0.288859 -0.107193 18 8 0 1.514018 1.310493 -0.334783 19 8 0 1.696270 -1.293712 -1.120779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395391 0.000000 3 C 2.428966 1.401206 0.000000 4 C 2.811548 2.423730 1.395756 0.000000 5 H 1.088176 2.158348 3.414772 3.899715 0.000000 6 H 2.154415 1.089632 2.159616 3.408287 2.482702 7 H 3.411842 2.160324 1.088423 2.156913 4.308968 8 H 3.900306 3.411787 2.159354 1.088765 4.988469 9 C 2.431456 2.789858 2.415303 1.399561 3.420233 10 C 3.765412 4.268154 3.792180 2.534148 4.631457 11 H 4.206954 4.887240 4.537087 3.318677 4.955944 12 H 4.600435 4.842688 4.069370 2.697600 5.550533 13 C 1.402590 2.418299 2.802072 2.438414 2.164133 14 C 2.524099 3.781023 4.267768 3.764808 2.760643 15 H 3.329036 4.540097 4.885510 4.189428 3.585361 16 H 2.676403 4.055506 4.841547 4.597626 2.454300 17 S 3.675148 4.653125 4.873385 4.200437 4.023120 18 O 4.118785 4.784598 4.520374 3.458294 4.814593 19 O 3.587954 4.396391 4.777672 4.452563 3.802035 6 7 8 9 10 6 H 0.000000 7 H 2.483211 0.000000 8 H 4.308286 2.487958 0.000000 9 C 3.878998 3.402881 2.162535 0.000000 10 C 5.353593 4.673761 2.769741 1.495121 0.000000 11 H 5.968071 5.454008 3.559748 2.184061 1.106135 12 H 5.908364 4.762140 2.480747 2.193385 1.106585 13 C 3.404911 3.889983 3.425675 1.410598 2.472883 14 C 4.660283 5.351955 4.631264 2.474910 2.767051 15 H 5.462135 5.965006 4.929884 2.824580 2.742952 16 H 4.746186 5.907854 5.550078 3.426059 3.865988 17 S 5.534849 5.859744 4.849302 3.024359 2.747415 18 O 5.806350 5.416543 3.779920 2.391517 1.445389 19 O 5.085275 5.661230 5.176406 3.593601 3.744076 11 12 13 14 15 11 H 0.000000 12 H 1.804209 0.000000 13 C 2.847902 3.430134 0.000000 14 C 2.803650 3.861189 1.482844 0.000000 15 H 2.339998 3.826067 2.172242 1.102033 0.000000 16 H 3.860262 4.956582 2.171516 1.101015 1.766102 17 S 3.132633 3.591022 2.652849 1.863787 2.450931 18 O 2.067184 2.010167 2.863626 2.649795 2.849843 19 O 4.366765 4.468684 3.065143 2.670083 3.583172 16 17 18 19 16 H 0.000000 17 S 2.468918 0.000000 18 O 3.639049 1.680825 0.000000 19 O 2.904645 1.454841 2.726333 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7999217 0.8584826 0.7087733 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3122234474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000477 -0.000236 -0.000030 Rot= 1.000000 0.000015 -0.000076 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.700264631397E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.57D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000393706 -0.000749975 -0.000732818 2 6 -0.001912143 0.000250390 0.001834488 3 6 -0.001662596 0.000317623 0.001991752 4 6 0.000046479 -0.000576418 -0.000442450 5 1 -0.000058918 -0.000061927 -0.000051960 6 1 -0.000272853 0.000100007 0.000337213 7 1 -0.000233138 0.000097497 0.000358790 8 1 0.000000457 -0.000038012 -0.000005661 9 6 0.001233529 -0.001503034 -0.002948804 10 6 0.000343048 -0.000333264 -0.002968043 11 1 -0.000151381 0.000126404 -0.000254888 12 1 -0.000016400 -0.000117994 -0.000369713 13 6 0.000755370 -0.001558749 -0.002734691 14 6 -0.000065217 -0.002044770 -0.000587596 15 1 -0.000245701 -0.000383112 0.000116281 16 1 -0.000050505 -0.000232036 -0.000238930 17 16 0.003635195 0.000556517 0.007307682 18 8 0.002497934 0.000789175 -0.000476026 19 8 -0.003449456 0.005361678 -0.000134626 ------------------------------------------------------------------- Cartesian Forces: Max 0.007307682 RMS 0.001716259 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004228927 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 = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 5.30752 # 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 -1.462527 -1.389500 0.578512 2 6 0 -2.604430 -1.131979 -0.181305 3 6 0 -2.845661 0.149603 -0.693203 4 6 0 -1.940121 1.183468 -0.449100 5 1 0 -1.282872 -2.386614 0.975482 6 1 0 -3.308985 -1.937253 -0.387209 7 1 0 -3.735019 0.335432 -1.292545 8 1 0 -2.128529 2.180843 -0.843032 9 6 0 -0.762860 0.917214 0.258874 10 6 0 0.368796 1.893249 0.312391 11 1 0 0.666516 2.161189 1.343587 12 1 0 0.193515 2.818875 -0.268600 13 6 0 -0.517009 -0.372615 0.774501 14 6 0 0.834145 -0.650227 1.319549 15 1 0 1.103472 -0.007993 2.173572 16 1 0 0.966348 -1.690823 1.655525 17 16 0 1.983380 -0.288044 -0.097536 18 8 0 1.521533 1.312296 -0.335367 19 8 0 1.687467 -1.278934 -1.121800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395557 0.000000 3 C 2.428818 1.400958 0.000000 4 C 2.811449 2.423698 1.395875 0.000000 5 H 1.088162 2.158420 3.414559 3.899602 0.000000 6 H 2.154543 1.089615 2.159460 3.408301 2.482737 7 H 3.411813 2.160181 1.088439 2.156901 4.308887 8 H 3.900218 3.411621 2.159321 1.088778 4.988366 9 C 2.431590 2.790041 2.415314 1.399308 3.420412 10 C 3.768423 4.270341 3.792659 2.532737 4.635184 11 H 4.210173 4.885625 4.531046 3.311226 4.961665 12 H 4.601140 4.842041 4.067173 2.694353 5.551988 13 C 1.402310 2.418166 2.801694 2.437999 2.164055 14 C 2.523958 3.782650 4.269880 3.766577 2.759562 15 H 3.322218 4.534019 4.882509 4.190638 3.576017 16 H 2.673983 4.054220 4.840982 4.597668 2.450628 17 S 3.680288 4.665537 4.885283 4.205092 4.027874 18 O 4.127892 4.798102 4.533463 3.465917 4.823375 19 O 3.581305 4.396191 4.772176 4.435690 3.801112 6 7 8 9 10 6 H 0.000000 7 H 2.483191 0.000000 8 H 4.308128 2.487653 0.000000 9 C 3.879195 3.402808 2.162408 0.000000 10 C 5.356142 4.673747 2.766649 1.495378 0.000000 11 H 5.966362 5.445740 3.548797 2.183389 1.106251 12 H 5.907818 4.759131 2.475670 2.192988 1.106823 13 C 3.404819 3.889679 3.425428 1.410663 2.476355 14 C 4.662079 5.354607 4.633481 2.476353 2.774921 15 H 5.454302 5.961787 4.933228 2.829359 2.760157 16 H 4.744677 5.907595 5.550752 3.426755 3.873842 17 S 5.550939 5.875105 4.853757 3.020183 2.744624 18 O 5.822040 5.431555 3.786165 2.393253 1.444264 19 O 5.092890 5.660273 5.158449 3.568393 3.722707 11 12 13 14 15 11 H 0.000000 12 H 1.804280 0.000000 13 C 2.853900 3.431983 0.000000 14 C 2.816511 3.868758 1.483159 0.000000 15 H 2.363294 3.844920 2.171706 1.101979 0.000000 16 H 3.876235 4.963557 2.171226 1.101452 1.766095 17 S 3.132045 3.589683 2.649442 1.860120 2.451652 18 O 2.066533 2.009445 2.868167 2.657583 2.865784 19 O 4.353725 4.444309 3.045831 2.661506 3.579919 16 17 18 19 16 H 0.000000 17 S 2.464826 0.000000 18 O 3.645628 1.682544 0.000000 19 O 2.898827 1.455522 2.713022 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079777 0.8572953 0.7076912 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3504156396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000494 -0.000227 -0.000048 Rot= 1.000000 0.000043 -0.000074 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.708300249294E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000468138 -0.000653472 -0.000700615 2 6 -0.001865639 0.000199037 0.001703982 3 6 -0.001686185 0.000280690 0.001887271 4 6 -0.000015204 -0.000632006 -0.000557904 5 1 -0.000048084 -0.000060742 -0.000071410 6 1 -0.000249526 0.000087604 0.000308554 7 1 -0.000224088 0.000090718 0.000345733 8 1 0.000009827 -0.000051552 -0.000048211 9 6 0.000963544 -0.001327108 -0.002593443 10 6 0.000343084 -0.000455259 -0.002688196 11 1 -0.000145653 0.000108966 -0.000238342 12 1 0.000007277 -0.000131745 -0.000349095 13 6 0.000446004 -0.001301252 -0.002173449 14 6 -0.000241135 -0.001553232 -0.000344987 15 1 -0.000218356 -0.000284113 0.000088491 16 1 -0.000049636 -0.000170367 -0.000166574 17 16 0.003423109 0.000427232 0.005952168 18 8 0.002621712 0.000504148 0.000068777 19 8 -0.002602911 0.004922452 -0.000422751 ------------------------------------------------------------------- Cartesian Forces: Max 0.005952168 RMS 0.001494771 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004558638 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26548 NET REACTION COORDINATE UP TO THIS POINT = 5.57299 # 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 -1.464598 -1.392206 0.575730 2 6 0 -2.612473 -1.131126 -0.174114 3 6 0 -2.853015 0.150667 -0.685194 4 6 0 -1.940258 1.180808 -0.451709 5 1 0 -1.285210 -2.389729 0.971783 6 1 0 -3.322328 -1.933695 -0.372109 7 1 0 -3.747539 0.339948 -1.275721 8 1 0 -2.127900 2.178094 -0.846302 9 6 0 -0.759021 0.911714 0.248175 10 6 0 0.370143 1.891134 0.301168 11 1 0 0.659191 2.167026 1.332896 12 1 0 0.193906 2.812563 -0.286594 13 6 0 -0.515504 -0.377799 0.765856 14 6 0 0.832866 -0.656195 1.318122 15 1 0 1.093411 -0.019526 2.178945 16 1 0 0.963824 -1.699070 1.648490 17 16 0 1.988765 -0.287420 -0.088550 18 8 0 1.530211 1.313648 -0.334355 19 8 0 1.680138 -1.263729 -1.123790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395724 0.000000 3 C 2.428598 1.400735 0.000000 4 C 2.811100 2.423627 1.396005 0.000000 5 H 1.088159 2.158423 3.414264 3.899250 0.000000 6 H 2.154708 1.089593 2.159362 3.408311 2.482712 7 H 3.411751 2.160086 1.088449 2.156920 4.308767 8 H 3.899896 3.411391 2.159214 1.088804 4.988043 9 C 2.431703 2.790485 2.415612 1.399132 3.420528 10 C 3.771204 4.272698 3.793531 2.531668 4.638503 11 H 4.213302 4.883920 4.524818 3.303722 4.967405 12 H 4.601556 4.841601 4.065500 2.691569 5.552940 13 C 1.402124 2.418332 2.801568 2.437548 2.163959 14 C 2.524124 3.784534 4.272005 3.767904 2.758866 15 H 3.316318 4.528369 4.879195 4.190978 3.568325 16 H 2.672492 4.053930 4.841061 4.597633 2.448081 17 S 3.686128 4.678735 4.898034 4.210083 4.032732 18 O 4.137485 4.812944 4.548437 3.474993 4.831935 19 O 3.576903 4.398406 4.768895 4.419810 3.801657 6 7 8 9 10 6 H 0.000000 7 H 2.483299 0.000000 8 H 4.307938 2.487249 0.000000 9 C 3.879645 3.403000 2.162274 0.000000 10 C 5.358821 4.674191 2.763920 1.495688 0.000000 11 H 5.964516 5.437128 3.537924 2.182602 1.106403 12 H 5.907468 4.756803 2.471155 2.192550 1.107048 13 C 3.405002 3.889633 3.425122 1.410722 2.479588 14 C 4.664175 5.357278 4.635091 2.477343 2.781581 15 H 5.447079 5.958081 4.935434 2.833123 2.774849 16 H 4.744362 5.908091 5.551140 3.427138 3.880374 17 S 5.567615 5.891362 4.857971 3.016891 2.741881 18 O 5.838990 5.448753 3.793565 2.396138 1.443308 19 O 5.102797 5.661672 5.140457 3.544621 3.701317 11 12 13 14 15 11 H 0.000000 12 H 1.804427 0.000000 13 C 2.859646 3.433557 0.000000 14 C 2.828596 3.875005 1.483443 0.000000 15 H 2.384399 3.861182 2.171126 1.101929 0.000000 16 H 3.890900 4.969121 2.170994 1.101763 1.766081 17 S 3.132503 3.587567 2.647553 1.857639 2.452541 18 O 2.065588 2.008666 2.873396 2.664067 2.878337 19 O 4.341396 4.418817 3.029270 2.655165 3.577758 16 17 18 19 16 H 0.000000 17 S 2.461822 0.000000 18 O 3.650882 1.683481 0.000000 19 O 2.896233 1.456075 2.699733 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8163137 0.8555846 0.7063856 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3680009917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000506 -0.000202 -0.000064 Rot= 1.000000 0.000072 -0.000074 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.715400504217E-01 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.75D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.09D-09 Max=5.76D-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 -0.000514820 -0.000554656 -0.000597621 2 6 -0.001768670 0.000174310 0.001601843 3 6 -0.001632121 0.000251645 0.001762561 4 6 -0.000069467 -0.000638820 -0.000621413 5 1 -0.000044581 -0.000053983 -0.000070048 6 1 -0.000225647 0.000078299 0.000284663 7 1 -0.000207455 0.000082502 0.000326257 8 1 0.000012324 -0.000058598 -0.000072742 9 6 0.000757613 -0.001172745 -0.002320580 10 6 0.000297367 -0.000482604 -0.002424529 11 1 -0.000147730 0.000099825 -0.000224046 12 1 0.000020747 -0.000137705 -0.000326638 13 6 0.000250378 -0.001097344 -0.001798885 14 6 -0.000308785 -0.001178080 -0.000273645 15 1 -0.000189279 -0.000204957 0.000059721 16 1 -0.000045294 -0.000125162 -0.000114814 17 16 0.003061283 0.000213396 0.004899478 18 8 0.002599724 0.000362819 0.000548173 19 8 -0.001845587 0.004441858 -0.000637734 ------------------------------------------------------------------- Cartesian Forces: Max 0.004899478 RMS 0.001309018 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005027241 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 = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 5.83853 # 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 -1.467101 -1.394766 0.573198 2 6 0 -2.620982 -1.130257 -0.166466 3 6 0 -2.860906 0.151710 -0.676846 4 6 0 -1.940637 1.177883 -0.454854 5 1 0 -1.287737 -2.392748 0.968100 6 1 0 -3.336012 -1.930152 -0.356370 7 1 0 -3.760695 0.344502 -1.258173 8 1 0 -2.127159 2.174792 -0.851016 9 6 0 -0.755600 0.906252 0.237333 10 6 0 0.371344 1.888769 0.289785 11 1 0 0.650751 2.173323 1.322010 12 1 0 0.194830 2.805478 -0.305629 13 6 0 -0.514572 -0.382716 0.757661 14 6 0 0.831232 -0.661346 1.316712 15 1 0 1.083572 -0.028840 2.183023 16 1 0 0.961216 -1.705862 1.643008 17 16 0 1.994121 -0.287110 -0.080199 18 8 0 1.539743 1.314784 -0.331597 19 8 0 1.674489 -1.248425 -1.126695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395890 0.000000 3 C 2.428351 1.400532 0.000000 4 C 2.810631 2.423539 1.396139 0.000000 5 H 1.088158 2.158395 3.413939 3.898780 0.000000 6 H 2.154893 1.089571 2.159301 3.408320 2.482669 7 H 3.411678 2.160019 1.088453 2.156955 4.308637 8 H 3.899463 3.411132 2.159070 1.088836 4.987609 9 C 2.431815 2.791069 2.416065 1.399006 3.420613 10 C 3.773832 4.275125 3.794626 2.530831 4.641557 11 H 4.216311 4.881950 4.518194 3.295973 4.973128 12 H 4.601782 4.841298 4.064210 2.689155 5.553552 13 C 1.401993 2.418634 2.801554 2.437072 2.163862 14 C 2.524490 3.786485 4.274016 3.768881 2.758498 15 H 3.311076 4.522935 4.875485 4.190515 3.561911 16 H 2.671703 4.054338 4.841581 4.597582 2.446447 17 S 3.692409 4.692282 4.911195 4.215317 4.037727 18 O 4.147460 4.828780 4.564827 3.485252 4.840419 19 O 3.575002 4.403075 4.767866 4.405392 3.804264 6 7 8 9 10 6 H 0.000000 7 H 2.483476 0.000000 8 H 4.307733 2.486801 0.000000 9 C 3.880231 3.403336 2.162145 0.000000 10 C 5.361545 4.674899 2.761476 1.496026 0.000000 11 H 5.962361 5.427963 3.526872 2.181701 1.106584 12 H 5.907250 4.754989 2.467153 2.192073 1.107262 13 C 3.405312 3.889697 3.424781 1.410771 2.482620 14 C 4.666368 5.359809 4.636248 2.477995 2.787322 15 H 5.440241 5.953834 4.936616 2.835959 2.787265 16 H 4.744890 5.909085 5.551368 3.427319 3.885941 17 S 5.584458 5.908000 4.862105 3.014284 2.739479 18 O 5.856894 5.467598 3.802049 2.399829 1.442474 19 O 5.115005 5.665327 5.123177 3.522575 3.680570 11 12 13 14 15 11 H 0.000000 12 H 1.804630 0.000000 13 C 2.865276 3.434882 0.000000 14 C 2.840414 3.880189 1.483698 0.000000 15 H 2.403789 3.875127 2.170472 1.101924 0.000000 16 H 3.904806 4.973602 2.170830 1.101988 1.766066 17 S 3.134417 3.585020 2.646637 1.855727 2.453157 18 O 2.064416 2.007892 2.878923 2.669083 2.887340 19 O 4.330422 4.392911 3.015333 2.650656 3.576424 16 17 18 19 16 H 0.000000 17 S 2.459511 0.000000 18 O 3.654868 1.683962 0.000000 19 O 2.896422 1.456518 2.687076 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8247537 0.8534724 0.7048824 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3671669583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000522 -0.000173 -0.000075 Rot= 1.000000 0.000101 -0.000075 0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.721709666879E-01 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000541146 -0.000455684 -0.000464362 2 6 -0.001647749 0.000163990 0.001520125 3 6 -0.001529035 0.000224393 0.001619878 4 6 -0.000117596 -0.000616054 -0.000648770 5 1 -0.000044511 -0.000044436 -0.000057013 6 1 -0.000202830 0.000071886 0.000265719 7 1 -0.000186749 0.000073208 0.000301657 8 1 0.000010129 -0.000061094 -0.000084690 9 6 0.000597602 -0.001031975 -0.002099346 10 6 0.000231690 -0.000455403 -0.002181493 11 1 -0.000152332 0.000094929 -0.000212898 12 1 0.000028957 -0.000139420 -0.000303700 13 6 0.000127040 -0.000927866 -0.001539148 14 6 -0.000331526 -0.000914070 -0.000270867 15 1 -0.000162511 -0.000147684 0.000035318 16 1 -0.000041962 -0.000093806 -0.000080264 17 16 0.002674439 0.000013854 0.004029487 18 8 0.002485383 0.000297275 0.000951962 19 8 -0.001197293 0.003947958 -0.000781595 ------------------------------------------------------------------- Cartesian Forces: Max 0.004029487 RMS 0.001150321 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005782667 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 6.10410 # 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 -1.470014 -1.397101 0.571123 2 6 0 -2.629821 -1.129321 -0.158314 3 6 0 -2.869114 0.152714 -0.668319 4 6 0 -1.941279 1.174795 -0.458449 5 1 0 -1.290617 -2.395471 0.965026 6 1 0 -3.349944 -1.926552 -0.339869 7 1 0 -3.774134 0.348965 -1.240294 8 1 0 -2.126517 2.171105 -0.856810 9 6 0 -0.752562 0.900876 0.226315 10 6 0 0.372275 1.886349 0.278313 11 1 0 0.641027 2.180281 1.310956 12 1 0 0.196143 2.797792 -0.325614 13 6 0 -0.514066 -0.387357 0.749718 14 6 0 0.829354 -0.665918 1.315084 15 1 0 1.074079 -0.036430 2.185829 16 1 0 0.958474 -1.711580 1.638591 17 16 0 1.999340 -0.287128 -0.072504 18 8 0 1.549864 1.315850 -0.327028 19 8 0 1.670609 -1.233303 -1.130404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396044 0.000000 3 C 2.428091 1.400350 0.000000 4 C 2.810118 2.423453 1.396272 0.000000 5 H 1.088156 2.158355 3.413607 3.898262 0.000000 6 H 2.155079 1.089549 2.159264 3.408336 2.482633 7 H 3.411590 2.159968 1.088453 2.156996 4.308506 8 H 3.898985 3.410869 2.158908 1.088870 4.987127 9 C 2.431940 2.791727 2.416590 1.398921 3.420687 10 C 3.776349 4.277556 3.795814 2.530150 4.644434 11 H 4.219183 4.879617 4.511058 3.287872 4.978797 12 H 4.601885 4.841103 4.063211 2.687068 5.553934 13 C 1.401897 2.418977 2.801563 2.436581 2.163772 14 C 2.524916 3.788342 4.275829 3.769622 2.758291 15 H 3.306223 4.517554 4.871418 4.189470 3.556293 16 H 2.671317 4.055090 4.842298 4.597533 2.445364 17 S 3.699016 4.705931 4.924460 4.220741 4.042944 18 O 4.157697 4.845317 4.582220 3.496462 4.848880 19 O 3.575687 4.410156 4.769031 4.392744 3.809242 6 7 8 9 10 6 H 0.000000 7 H 2.483682 0.000000 8 H 4.307528 2.486342 0.000000 9 C 3.880890 3.403739 2.162034 0.000000 10 C 5.364259 4.675727 2.759266 1.496368 0.000000 11 H 5.959794 5.418140 3.515479 2.180691 1.106786 12 H 5.907145 4.753576 2.463666 2.191565 1.107465 13 C 3.405661 3.889776 3.424421 1.410807 2.485470 14 C 4.668469 5.362093 4.637132 2.478451 2.792468 15 H 5.433571 5.949119 4.937072 2.838108 2.797897 16 H 4.745839 5.910279 5.551526 3.427403 3.890896 17 S 5.601254 5.924639 4.866286 3.012244 2.737593 18 O 5.875497 5.487611 3.811549 2.404071 1.441743 19 O 5.129474 5.671056 5.107153 3.502451 3.660926 11 12 13 14 15 11 H 0.000000 12 H 1.804883 0.000000 13 C 2.870887 3.435973 0.000000 14 C 2.852425 3.884602 1.483918 0.000000 15 H 2.422136 3.887278 2.169740 1.101972 0.000000 16 H 3.918506 4.977317 2.170722 1.102151 1.766057 17 S 3.138006 3.582222 2.646376 1.854117 2.453370 18 O 2.063059 2.007166 2.884459 2.672652 2.893006 19 O 4.321207 4.367089 3.003879 2.647650 3.575717 16 17 18 19 16 H 0.000000 17 S 2.457705 0.000000 18 O 3.657695 1.684147 0.000000 19 O 2.898831 1.456868 2.675477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8331437 0.8510476 0.7032028 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3490558544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000540 -0.000146 -0.000082 Rot= 1.000000 0.000128 -0.000075 0.000034 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.727341280093E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.92D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000554685 -0.000360094 -0.000324788 2 6 -0.001520137 0.000161606 0.001448952 3 6 -0.001400993 0.000198141 0.001466019 4 6 -0.000156581 -0.000578962 -0.000652378 5 1 -0.000045797 -0.000034128 -0.000039082 6 1 -0.000181581 0.000067656 0.000249983 7 1 -0.000164797 0.000063750 0.000273586 8 1 0.000005981 -0.000060774 -0.000089036 9 6 0.000471205 -0.000904212 -0.001906533 10 6 0.000164183 -0.000403661 -0.001961171 11 1 -0.000156153 0.000091496 -0.000205012 12 1 0.000034539 -0.000139312 -0.000280724 13 6 0.000047180 -0.000784435 -0.001344384 14 6 -0.000332214 -0.000738521 -0.000297545 15 1 -0.000138639 -0.000109544 0.000016301 16 1 -0.000039780 -0.000073117 -0.000059953 17 16 0.002315114 -0.000130861 0.003293792 18 8 0.002316136 0.000269652 0.001273325 19 8 -0.000662982 0.003465319 -0.000861353 ------------------------------------------------------------------- Cartesian Forces: Max 0.003465319 RMS 0.001014879 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006846209 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 6.36968 # 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 -1.473328 -1.399146 0.569651 2 6 0 -2.638897 -1.128280 -0.149645 3 6 0 -2.877462 0.153666 -0.659774 4 6 0 -1.942177 1.171613 -0.462427 5 1 0 -1.293959 -2.397757 0.962951 6 1 0 -3.364053 -1.922837 -0.322553 7 1 0 -3.787556 0.353244 -1.222466 8 1 0 -2.126083 2.167147 -0.863427 9 6 0 -0.749881 0.895625 0.215154 10 6 0 0.372871 1.883990 0.266807 11 1 0 0.630003 2.187996 1.299725 12 1 0 0.197758 2.789615 -0.346451 13 6 0 -0.513892 -0.391715 0.741940 14 6 0 0.827308 -0.670145 1.313088 15 1 0 1.065030 -0.042875 2.187486 16 1 0 0.955560 -1.716621 1.634708 17 16 0 2.004380 -0.287416 -0.065491 18 8 0 1.560345 1.316932 -0.320671 19 8 0 1.668497 -1.218588 -1.134771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396176 0.000000 3 C 2.427819 1.400189 0.000000 4 C 2.809592 2.423378 1.396396 0.000000 5 H 1.088154 2.158309 3.413279 3.897728 0.000000 6 H 2.155255 1.089527 2.159248 3.408360 2.482611 7 H 3.411482 2.159925 1.088451 2.157038 4.308373 8 H 3.898493 3.410616 2.158738 1.088903 4.986625 9 C 2.432081 2.792427 2.417148 1.398876 3.420758 10 C 3.778776 4.279947 3.797004 2.529567 4.647181 11 H 4.221919 4.876891 4.503382 3.279378 4.984393 12 H 4.601900 4.840996 4.062435 2.685275 5.554149 13 C 1.401827 2.419318 2.801554 2.436081 2.163690 14 C 2.525286 3.789994 4.277403 3.770222 2.758081 15 H 3.301534 4.512135 4.867110 4.188115 3.551026 16 H 2.671073 4.055882 4.843003 4.597472 2.444492 17 S 3.705914 4.719551 4.937622 4.226303 4.048490 18 O 4.168084 4.862298 4.600251 3.508400 4.857329 19 O 3.578927 4.419533 4.772258 4.382017 3.816677 6 7 8 9 10 6 H 0.000000 7 H 2.483897 0.000000 8 H 4.307329 2.485890 0.000000 9 C 3.881592 3.404174 2.161951 0.000000 10 C 5.366925 4.676566 2.757241 1.496698 0.000000 11 H 5.956779 5.407642 3.503665 2.179587 1.107004 12 H 5.907137 4.752477 2.460684 2.191031 1.107658 13 C 3.406009 3.889824 3.424052 1.410829 2.488158 14 C 4.670339 5.364078 4.637883 2.478835 2.797289 15 H 5.426908 5.944096 4.937151 2.839855 2.807294 16 H 4.746836 5.911424 5.551653 3.427461 3.895520 17 S 5.617896 5.941007 4.870555 3.010699 2.736284 18 O 5.894557 5.508355 3.821937 2.408683 1.441104 19 O 5.146088 5.678632 5.092707 3.484357 3.642672 11 12 13 14 15 11 H 0.000000 12 H 1.805181 0.000000 13 C 2.876548 3.436844 0.000000 14 C 2.864974 3.888488 1.484100 0.000000 15 H 2.440113 3.898204 2.168937 1.102067 0.000000 16 H 3.932459 4.980503 2.170645 1.102270 1.766062 17 S 3.143310 3.579238 2.646605 1.852690 2.453178 18 O 2.061547 2.006515 2.889823 2.674881 2.895731 19 O 4.313937 4.341683 2.994760 2.645827 3.575453 16 17 18 19 16 H 0.000000 17 S 2.456283 0.000000 18 O 3.659469 1.684107 0.000000 19 O 2.902814 1.457140 2.665204 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8413700 0.8483787 0.7013681 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3147405525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000556 -0.000124 -0.000089 Rot= 1.000000 0.000151 -0.000076 0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.732390424793E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000560486 -0.000271947 -0.000192484 2 6 -0.001395313 0.000163831 0.001380867 3 6 -0.001264163 0.000174251 0.001308893 4 6 -0.000183550 -0.000536971 -0.000640968 5 1 -0.000047476 -0.000024244 -0.000020419 6 1 -0.000162092 0.000064981 0.000235778 7 1 -0.000143499 0.000054963 0.000243849 8 1 0.000001886 -0.000058934 -0.000089173 9 6 0.000370989 -0.000791128 -0.001728989 10 6 0.000104897 -0.000345789 -0.001763387 11 1 -0.000157463 0.000087925 -0.000199859 12 1 0.000038646 -0.000138631 -0.000257772 13 6 -0.000006738 -0.000664119 -0.001185974 14 6 -0.000320168 -0.000627272 -0.000335136 15 1 -0.000117556 -0.000086099 0.000002369 16 1 -0.000038004 -0.000060257 -0.000050334 17 16 0.002002612 -0.000213798 0.002672759 18 8 0.002115748 0.000260009 0.001509189 19 8 -0.000238269 0.003013229 -0.000889209 ------------------------------------------------------------------- Cartesian Forces: Max 0.003013229 RMS 0.000899805 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008198911 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 6.63528 # 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 -1.477042 -1.400860 0.568869 2 6 0 -2.648141 -1.127100 -0.140482 3 6 0 -2.885810 0.154566 -0.651354 4 6 0 -1.943296 1.168376 -0.466728 5 1 0 -1.297840 -2.399526 0.962098 6 1 0 -3.378278 -1.918958 -0.304448 7 1 0 -3.800726 0.357292 -1.205021 8 1 0 -2.125868 2.162991 -0.870692 9 6 0 -0.747531 0.890516 0.203928 10 6 0 0.373112 1.881751 0.255313 11 1 0 0.617778 2.196479 1.288291 12 1 0 0.199619 2.781012 -0.368016 13 6 0 -0.513990 -0.395797 0.734310 14 6 0 0.825157 -0.674238 1.310628 15 1 0 1.056500 -0.048728 2.188160 16 1 0 0.952474 -1.721347 1.630857 17 16 0 2.009234 -0.287890 -0.059169 18 8 0 1.570974 1.318075 -0.312650 19 8 0 1.668075 -1.204436 -1.139640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396279 0.000000 3 C 2.427534 1.400052 0.000000 4 C 2.809061 2.423314 1.396507 0.000000 5 H 1.088153 2.158255 3.412955 3.897188 0.000000 6 H 2.155414 1.089506 2.159252 3.408392 2.482601 7 H 3.411347 2.159888 1.088446 2.157077 4.308235 8 H 3.897992 3.410377 2.158563 1.088935 4.986111 9 C 2.432235 2.793154 2.417719 1.398870 3.420824 10 C 3.781126 4.282266 3.798129 2.529029 4.649834 11 H 4.224533 4.873787 4.495194 3.270503 4.989915 12 H 4.601846 4.840955 4.061819 2.683733 5.554237 13 C 1.401781 2.419641 2.801517 2.435578 2.163617 14 C 2.525531 3.791386 4.278735 3.770749 2.757754 15 H 3.296846 4.506642 4.862713 4.186710 3.545757 16 H 2.670783 4.056501 4.843549 4.597373 2.443579 17 S 3.713119 4.733078 4.950547 4.231939 4.054470 18 O 4.178526 4.879493 4.618593 3.520829 4.865761 19 O 3.584598 4.431029 4.777361 4.373219 3.826512 6 7 8 9 10 6 H 0.000000 7 H 2.484111 0.000000 8 H 4.307141 2.485452 0.000000 9 C 3.882321 3.404624 2.161900 0.000000 10 C 5.369510 4.677336 2.755337 1.497007 0.000000 11 H 5.953327 5.396517 3.491407 2.178406 1.107231 12 H 5.907207 4.751605 2.458154 2.190477 1.107840 13 C 3.406345 3.889830 3.423678 1.410832 2.490705 14 C 4.671902 5.365757 4.638596 2.479232 2.801984 15 H 5.420158 5.938954 4.937179 2.841458 2.815966 16 H 4.747618 5.912348 5.551758 3.427532 3.900012 17 S 5.634344 5.956918 4.874880 3.009588 2.735532 18 O 5.913843 5.529429 3.833006 2.413530 1.440550 19 O 5.164665 5.687799 5.079951 3.468307 3.625930 11 12 13 14 15 11 H 0.000000 12 H 1.805516 0.000000 13 C 2.882306 3.437509 0.000000 14 C 2.878284 3.892030 1.484247 0.000000 15 H 2.458291 3.908415 2.168081 1.102199 0.000000 16 H 3.946990 4.983324 2.170576 1.102358 1.766086 17 S 3.150221 3.576067 2.647247 1.851391 2.452629 18 O 2.059900 2.005957 2.894919 2.675927 2.896012 19 O 4.308619 4.316893 2.987808 2.644889 3.575464 16 17 18 19 16 H 0.000000 17 S 2.455143 0.000000 18 O 3.660307 1.683880 0.000000 19 O 2.907738 1.457348 2.656390 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8493572 0.8455213 0.6994020 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2655666299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000569 -0.000109 -0.000098 Rot= 1.000000 0.000171 -0.000076 0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.736936911322E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.88D-09 Max=6.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000560709 -0.000194338 -0.000074797 2 6 -0.001277607 0.000168974 0.001311580 3 6 -0.001128222 0.000153997 0.001155403 4 6 -0.000197418 -0.000494992 -0.000620114 5 1 -0.000049092 -0.000015369 -0.000003317 6 1 -0.000144422 0.000063385 0.000222052 7 1 -0.000123874 0.000047351 0.000214116 8 1 -0.000001113 -0.000056373 -0.000087067 9 6 0.000292270 -0.000693744 -0.001561290 10 6 0.000058030 -0.000291699 -0.001586593 11 1 -0.000155610 0.000083424 -0.000196528 12 1 0.000041725 -0.000137791 -0.000234878 13 6 -0.000044579 -0.000565584 -0.001049306 14 6 -0.000300448 -0.000559747 -0.000372572 15 1 -0.000099156 -0.000072927 -0.000007198 16 1 -0.000036052 -0.000052831 -0.000047708 17 16 0.001739514 -0.000244142 0.002155957 18 8 0.001899469 0.000257147 0.001661442 19 8 0.000087293 0.002605261 -0.000879182 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605261 RMS 0.000802067 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009811867 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 6.90090 # 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 -1.481153 -1.402224 0.568818 2 6 0 -2.657502 -1.125750 -0.130873 3 6 0 -2.894052 0.155426 -0.643175 4 6 0 -1.944578 1.165106 -0.471302 5 1 0 -1.302308 -2.400750 0.962565 6 1 0 -3.392573 -1.914863 -0.285634 7 1 0 -3.813467 0.361108 -1.188220 8 1 0 -2.125815 2.158685 -0.878488 9 6 0 -0.745480 0.885543 0.192731 10 6 0 0.373013 1.879643 0.243866 11 1 0 0.604534 2.205670 1.276619 12 1 0 0.201683 2.772023 -0.390163 13 6 0 -0.514319 -0.399633 0.726849 14 6 0 0.822953 -0.678366 1.307662 15 1 0 1.048528 -0.054463 2.188034 16 1 0 0.949248 -1.726054 1.626639 17 16 0 2.013916 -0.288458 -0.053515 18 8 0 1.581556 1.319298 -0.303164 19 8 0 1.669214 -1.190925 -1.144870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396353 0.000000 3 C 2.427237 1.399936 0.000000 4 C 2.808522 2.423257 1.396602 0.000000 5 H 1.088153 2.158189 3.412636 3.896641 0.000000 6 H 2.155554 1.089486 2.159272 3.408427 2.482598 7 H 3.411189 2.159858 1.088441 2.157112 4.308092 8 H 3.897480 3.410151 2.158381 1.088966 4.985588 9 C 2.432393 2.793895 2.418300 1.398904 3.420881 10 C 3.783408 4.284488 3.799142 2.528489 4.652418 11 H 4.227052 4.870346 4.486559 3.261284 4.995376 12 H 4.601730 4.840951 4.061302 2.682387 5.554227 13 C 1.401760 2.419952 2.801461 2.435080 2.163552 14 C 2.525622 3.792506 4.279848 3.771251 2.757251 15 H 3.292052 4.501072 4.858368 4.185463 3.540236 16 H 2.670337 4.056828 4.843859 4.597215 2.442481 17 S 3.720656 4.746492 4.963152 4.237578 4.060977 18 O 4.188941 4.896688 4.636947 3.533506 4.874167 19 O 3.592519 4.444425 4.784115 4.366242 3.838607 6 7 8 9 10 6 H 0.000000 7 H 2.484323 0.000000 8 H 4.306965 2.485032 0.000000 9 C 3.883068 3.405085 2.161880 0.000000 10 C 5.371991 4.677973 2.753486 1.497289 0.000000 11 H 5.949478 5.384847 3.478721 2.177173 1.107463 12 H 5.907326 4.750877 2.455991 2.189906 1.108011 13 C 3.406669 3.889807 3.423305 1.410814 2.493137 14 C 4.673133 5.367152 4.639326 2.479690 2.806692 15 H 5.413271 5.933868 4.937412 2.843116 2.824337 16 H 4.748035 5.912963 5.551834 3.427628 3.904505 17 S 5.650592 5.972259 4.879186 3.008850 2.735262 18 O 5.933133 5.550471 3.844498 2.418502 1.440071 19 O 5.184984 5.698287 5.068835 3.454221 3.610694 11 12 13 14 15 11 H 0.000000 12 H 1.805881 0.000000 13 C 2.888197 3.437990 0.000000 14 C 2.892462 3.895353 1.484363 0.000000 15 H 2.477097 3.918325 2.167186 1.102359 0.000000 16 H 3.962297 4.985884 2.170493 1.102427 1.766136 17 S 3.158527 3.572683 2.648263 1.850195 2.451789 18 O 2.058140 2.005499 2.899714 2.675986 2.894374 19 O 4.305115 4.292806 2.982833 2.644577 3.575619 16 17 18 19 16 H 0.000000 17 S 2.454205 0.000000 18 O 3.660345 1.683490 0.000000 19 O 2.913071 1.457505 2.649033 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8570656 0.8425223 0.6973310 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2032426773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000578 -0.000101 -0.000110 Rot= 1.000000 0.000186 -0.000076 0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.741046061578E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000555926 -0.000128810 0.000024592 2 6 -0.001168134 0.000175713 0.001239417 3 6 -0.000998415 0.000137998 0.001010608 4 6 -0.000199337 -0.000455147 -0.000593213 5 1 -0.000050358 -0.000007746 0.000011136 6 1 -0.000128480 0.000062515 0.000208309 7 1 -0.000106320 0.000041075 0.000185685 8 1 -0.000002717 -0.000053548 -0.000083745 9 6 0.000231393 -0.000611774 -0.001402186 10 6 0.000024294 -0.000245799 -0.001428603 11 1 -0.000150633 0.000077752 -0.000194023 12 1 0.000043954 -0.000136737 -0.000212193 13 6 -0.000071561 -0.000486711 -0.000927473 14 6 -0.000276482 -0.000519888 -0.000403015 15 1 -0.000083343 -0.000066360 -0.000013274 16 1 -0.000033705 -0.000048870 -0.000048967 17 16 0.001520339 -0.000236989 0.001734200 18 8 0.001677971 0.000254557 0.001737012 19 8 0.000327460 0.002248769 -0.000844266 ------------------------------------------------------------------- Cartesian Forces: Max 0.002248769 RMS 0.000718478 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011646212 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 7.16654 # 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 -1.485654 -1.403243 0.569502 2 6 0 -2.666942 -1.124205 -0.120879 3 6 0 -2.902110 0.156266 -0.635315 4 6 0 -1.945957 1.161816 -0.476106 5 1 0 -1.307389 -2.401438 0.964355 6 1 0 -3.406902 -1.910508 -0.266214 7 1 0 -3.825663 0.364720 -1.172239 8 1 0 -2.125832 2.154259 -0.886732 9 6 0 -0.743686 0.880687 0.181653 10 6 0 0.372612 1.877652 0.232489 11 1 0 0.590488 2.215468 1.264672 12 1 0 0.203917 2.762671 -0.412745 13 6 0 -0.514847 -0.403269 0.719589 14 6 0 0.820737 -0.682659 1.304188 15 1 0 1.041121 -0.060443 2.187288 16 1 0 0.945929 -1.730965 1.621771 17 16 0 2.018447 -0.289038 -0.048475 18 8 0 1.591924 1.320596 -0.292462 19 8 0 1.671755 -1.178054 -1.150346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396399 0.000000 3 C 2.426932 1.399841 0.000000 4 C 2.807971 2.423200 1.396677 0.000000 5 H 1.088155 2.158110 3.412320 3.896085 0.000000 6 H 2.155674 1.089466 2.159306 3.408459 2.482593 7 H 3.411011 2.159836 1.088435 2.157141 4.307942 8 H 3.896956 3.409935 2.158192 1.088996 4.985052 9 C 2.432546 2.794643 2.418887 1.398976 3.420925 10 C 3.785631 4.286595 3.800007 2.527902 4.654959 11 H 4.229503 4.866623 4.477556 3.251775 5.000795 12 H 4.601555 4.840953 4.060824 2.681177 5.554141 13 C 1.401764 2.420258 2.801404 2.434595 2.163496 14 C 2.525559 3.793374 4.280778 3.771754 2.756558 15 H 3.287087 4.495437 4.854186 4.184521 3.534307 16 H 2.669694 4.056824 4.843911 4.596985 2.441142 17 S 3.728548 4.759791 4.975395 4.243152 4.068076 18 O 4.199258 4.913698 4.655057 3.546200 4.882535 19 O 3.602474 4.459483 4.792276 4.360898 3.852782 6 7 8 9 10 6 H 0.000000 7 H 2.484533 0.000000 8 H 4.306798 2.484630 0.000000 9 C 3.883822 3.405558 2.161888 0.000000 10 C 5.374345 4.678432 2.751616 1.497546 0.000000 11 H 5.945285 5.372727 3.465643 2.175912 1.107696 12 H 5.907461 4.750212 2.454091 2.189321 1.108172 13 C 3.406987 3.889771 3.422936 1.410775 2.495486 14 C 4.674046 5.368308 4.640098 2.480233 2.811503 15 H 5.406230 5.928977 4.938026 2.844967 2.832729 16 H 4.748037 5.913246 5.551870 3.427749 3.909080 17 S 5.666656 5.986974 4.883382 3.008420 2.735371 18 O 5.952225 5.571171 3.856146 2.423506 1.439655 19 O 5.206816 5.709837 5.059197 3.441946 3.596852 11 12 13 14 15 11 H 0.000000 12 H 1.806265 0.000000 13 C 2.894247 3.438311 0.000000 14 C 2.907527 3.898542 1.484453 0.000000 15 H 2.496810 3.928238 2.166266 1.102537 0.000000 16 H 3.978465 4.988246 2.170386 1.102487 1.766215 17 S 3.167959 3.569053 2.649632 1.849092 2.450726 18 O 2.056292 2.005146 2.904211 2.675267 2.891335 19 O 4.303189 4.269417 2.979627 2.644690 3.575829 16 17 18 19 16 H 0.000000 17 S 2.453399 0.000000 18 O 3.659730 1.682965 0.000000 19 O 2.918419 1.457623 2.643026 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8644844 0.8394213 0.6951826 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1297521859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000581 -0.000100 -0.000124 Rot= 1.000000 0.000198 -0.000075 0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.744769735149E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.99D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000545828 -0.000075391 0.000104557 2 6 -0.001066455 0.000182918 0.001164116 3 6 -0.000877477 0.000125888 0.000877690 4 6 -0.000191794 -0.000418060 -0.000562195 5 1 -0.000051060 -0.000001401 0.000022553 6 1 -0.000114066 0.000062066 0.000194404 7 1 -0.000090861 0.000036044 0.000159435 8 1 -0.000003089 -0.000050677 -0.000079707 9 6 0.000184920 -0.000543393 -0.001252152 10 6 0.000002419 -0.000209134 -0.001287074 11 1 -0.000142980 0.000070997 -0.000191518 12 1 0.000045431 -0.000135265 -0.000189968 13 6 -0.000090647 -0.000424558 -0.000817318 14 6 -0.000250799 -0.000495929 -0.000423000 15 1 -0.000069964 -0.000063677 -0.000016750 16 1 -0.000031005 -0.000046826 -0.000051851 17 16 0.001336832 -0.000207562 0.001396643 18 8 0.001459484 0.000248778 0.001746789 19 8 0.000496939 0.001945181 -0.000794654 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945181 RMS 0.000646010 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 73 Maximum DWI gradient std dev = 0.013654642 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 7.43221 # 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 -1.490526 -1.403938 0.570891 2 6 0 -2.676431 -1.122444 -0.110562 3 6 0 -2.909934 0.157110 -0.627820 4 6 0 -1.947368 1.158511 -0.481100 5 1 0 -1.313083 -2.401623 0.967408 6 1 0 -3.421240 -1.905852 -0.246301 7 1 0 -3.837248 0.368172 -1.157177 8 1 0 -2.125825 2.149732 -0.895360 9 6 0 -0.742110 0.875915 0.170763 10 6 0 0.371957 1.875742 0.221191 11 1 0 0.575866 2.225750 1.252413 12 1 0 0.206299 2.752969 -0.435627 13 6 0 -0.515550 -0.406756 0.712559 14 6 0 0.818538 -0.687208 1.300238 15 1 0 1.034253 -0.066928 2.186087 16 1 0 0.942566 -1.736234 1.616084 17 16 0 2.022851 -0.289570 -0.043969 18 8 0 1.601941 1.321948 -0.280811 19 8 0 1.675531 -1.165764 -1.155983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396420 0.000000 3 C 2.426622 1.399763 0.000000 4 C 2.807406 2.423136 1.396733 0.000000 5 H 1.088158 2.158017 3.412008 3.895516 0.000000 6 H 2.155778 1.089446 2.159352 3.408482 2.482580 7 H 3.410820 2.159823 1.088429 2.157165 4.307788 8 H 3.896417 3.409723 2.157996 1.089026 4.984505 9 C 2.432685 2.795385 2.419478 1.399082 3.420952 10 C 3.787800 4.288572 3.800700 2.527231 4.657473 11 H 4.231912 4.862668 4.468259 3.242032 5.006190 12 H 4.601322 4.840932 4.060336 2.680046 5.553994 13 C 1.401791 2.420567 2.801362 2.434128 2.163447 14 C 2.525357 3.794021 4.281563 3.772277 2.755687 15 H 3.281915 4.489754 4.850245 4.183976 3.527885 16 H 2.668855 4.056499 4.843719 4.596678 2.439565 17 S 3.736801 4.772983 4.987260 4.248606 4.075795 18 O 4.209418 4.930366 4.672716 3.558711 4.890849 19 O 3.614241 4.475975 4.801608 4.356962 3.868844 6 7 8 9 10 6 H 0.000000 7 H 2.484742 0.000000 8 H 4.306639 2.484245 0.000000 9 C 3.884573 3.406039 2.161919 0.000000 10 C 5.376555 4.678682 2.749667 1.497779 0.000000 11 H 5.940802 5.360251 3.452222 2.174645 1.107927 12 H 5.907579 4.749543 2.452356 2.188725 1.108323 13 C 3.407306 3.889743 3.422574 1.410715 2.497780 14 C 4.674676 5.369270 4.640921 2.480865 2.816467 15 H 5.399035 5.924378 4.939129 2.847096 2.841376 16 H 4.747637 5.913216 5.551856 3.427887 3.913782 17 S 5.682555 6.001051 4.887389 3.008235 2.735752 18 O 5.970949 5.591286 3.867704 2.428465 1.439290 19 O 5.229945 5.722211 5.050816 3.431282 3.584226 11 12 13 14 15 11 H 0.000000 12 H 1.806659 0.000000 13 C 2.900468 3.438496 0.000000 14 C 2.923439 3.901650 1.484524 0.000000 15 H 2.517586 3.938364 2.165332 1.102728 0.000000 16 H 3.995502 4.990446 2.170247 1.102542 1.766321 17 S 3.178239 3.565151 2.651329 1.848073 2.449499 18 O 2.054377 2.004895 2.908431 2.673975 2.887358 19 O 4.302557 4.246649 2.977982 2.645085 3.576047 16 17 18 19 16 H 0.000000 17 S 2.452677 0.000000 18 O 3.658616 1.682335 0.000000 19 O 2.923530 1.457711 2.638192 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8716249 0.8362513 0.6929832 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0471731613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000580 -0.000102 -0.000139 Rot= 1.000000 0.000207 -0.000074 0.000034 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.748148274781E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000530177 -0.000033117 0.000165546 2 6 -0.000971441 0.000189406 0.001086180 3 6 -0.000766627 0.000116888 0.000758225 4 6 -0.000177988 -0.000383684 -0.000528198 5 1 -0.000051042 0.000003751 0.000030964 6 1 -0.000100920 0.000061764 0.000180344 7 1 -0.000077351 0.000032035 0.000135851 8 1 -0.000002598 -0.000047854 -0.000075185 9 6 0.000149659 -0.000486068 -0.001111941 10 6 -0.000009723 -0.000180880 -0.001159810 11 1 -0.000133298 0.000063430 -0.000188490 12 1 0.000046258 -0.000133213 -0.000168478 13 6 -0.000103648 -0.000375526 -0.000717368 14 6 -0.000225173 -0.000479688 -0.000431620 15 1 -0.000058782 -0.000063005 -0.000018428 16 1 -0.000028119 -0.000045572 -0.000054924 17 16 0.001180912 -0.000168340 0.001130790 18 8 0.001250446 0.000238628 0.001703975 19 8 0.000609613 0.001691045 -0.000737433 ------------------------------------------------------------------- Cartesian Forces: Max 0.001703975 RMS 0.000582088 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015801125 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 7.69790 # 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 -1.495742 -1.404333 0.572937 2 6 0 -2.685945 -1.120454 -0.099980 3 6 0 -2.917495 0.157980 -0.620705 4 6 0 -1.948758 1.155193 -0.486247 5 1 0 -1.319366 -2.401350 0.971623 6 1 0 -3.435565 -1.900865 -0.225999 7 1 0 -3.848200 0.371513 -1.143063 8 1 0 -2.125713 2.145118 -0.904315 9 6 0 -0.740713 0.871198 0.160112 10 6 0 0.371101 1.873875 0.209968 11 1 0 0.560872 2.236397 1.239807 12 1 0 0.208814 2.742921 -0.458701 13 6 0 -0.516406 -0.410142 0.705778 14 6 0 0.816374 -0.692069 1.295859 15 1 0 1.027882 -0.074088 2.184571 16 1 0 0.939199 -1.741957 1.609499 17 16 0 2.027148 -0.290018 -0.039908 18 8 0 1.611508 1.323327 -0.268463 19 8 0 1.680382 -1.153960 -1.161725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396420 0.000000 3 C 2.426312 1.399701 0.000000 4 C 2.806826 2.423060 1.396769 0.000000 5 H 1.088164 2.157908 3.411700 3.894935 0.000000 6 H 2.155866 1.089427 2.159406 3.408492 2.482555 7 H 3.410623 2.159820 1.088424 2.157184 4.307629 8 H 3.895862 3.409512 2.157793 1.089056 4.983945 9 C 2.432804 2.796114 2.420070 1.399216 3.420959 10 C 3.789920 4.290408 3.801207 2.526453 4.659973 11 H 4.234300 4.858529 4.458740 3.232106 5.011578 12 H 4.601033 4.840865 4.059799 2.678946 5.553799 13 C 1.401842 2.420886 2.801347 2.433686 2.163406 14 C 2.525038 3.794486 4.282240 3.772828 2.754661 15 H 3.276522 4.484035 4.846589 4.183872 3.520933 16 H 2.667843 4.055891 4.843311 4.596295 2.437786 17 S 3.745401 4.786072 4.998752 4.253902 4.084125 18 O 4.219370 4.946570 4.689773 3.570881 4.899088 19 O 3.627603 4.493689 4.811898 4.354207 3.886598 6 7 8 9 10 6 H 0.000000 7 H 2.484950 0.000000 8 H 4.306483 2.483875 0.000000 9 C 3.885311 3.406528 2.161967 0.000000 10 C 5.378609 4.678706 2.747595 1.497990 0.000000 11 H 5.936079 5.347502 3.438507 2.173392 1.108153 12 H 5.907655 4.748820 2.450705 2.188122 1.108466 13 C 3.407631 3.889736 3.422224 1.410637 2.500046 14 C 4.675064 5.370084 4.641796 2.481581 2.821612 15 H 5.391690 5.920126 4.940774 2.849548 2.850434 16 H 4.746879 5.912913 5.551783 3.428032 3.918630 17 S 5.698307 6.014507 4.891149 3.008236 2.736304 18 O 5.989171 5.610641 3.878978 2.433319 1.438961 19 O 5.254176 5.735211 5.043464 3.422020 3.572610 11 12 13 14 15 11 H 0.000000 12 H 1.807053 0.000000 13 C 2.906868 3.438570 0.000000 14 C 2.940125 3.904711 1.484581 0.000000 15 H 2.539491 3.948835 2.164391 1.102926 0.000000 16 H 4.013365 4.992499 2.170076 1.102597 1.766454 17 S 3.189108 3.560961 2.653328 1.847132 2.448156 18 O 2.052416 2.004742 2.912401 2.672296 2.882840 19 O 4.302927 4.224386 2.977703 2.645671 3.576252 16 17 18 19 16 H 0.000000 17 S 2.452001 0.000000 18 O 3.657145 1.681629 0.000000 19 O 2.928272 1.457778 2.634314 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8785115 0.8330386 0.6907560 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9574929292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000576 -0.000109 -0.000155 Rot= 1.000000 0.000212 -0.000073 0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.751213049236E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.35D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000508927 -0.000000503 0.000208995 2 6 -0.000881963 0.000194171 0.001006342 3 6 -0.000666263 0.000109979 0.000652603 4 6 -0.000160953 -0.000351648 -0.000491861 5 1 -0.000050218 0.000007839 0.000036619 6 1 -0.000088796 0.000061370 0.000166203 7 1 -0.000065593 0.000028793 0.000115108 8 1 -0.000001655 -0.000045106 -0.000070280 9 6 0.000122757 -0.000437091 -0.000982156 10 6 -0.000014450 -0.000159343 -0.001044935 11 1 -0.000122280 0.000055382 -0.000184729 12 1 0.000046550 -0.000130540 -0.000147959 13 6 -0.000111830 -0.000336155 -0.000626857 14 6 -0.000200689 -0.000465778 -0.000429635 15 1 -0.000049505 -0.000063128 -0.000018963 16 1 -0.000025225 -0.000044355 -0.000057388 17 16 0.001045888 -0.000128086 0.000923470 18 8 0.001055611 0.000224427 0.001622376 19 8 0.000677544 0.001479771 -0.000676953 ------------------------------------------------------------------- Cartesian Forces: Max 0.001622376 RMS 0.000524727 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018075754 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 7.96361 # 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 -1.501267 -1.404460 0.575580 2 6 0 -2.695462 -1.118229 -0.089189 3 6 0 -2.924784 0.158895 -0.613965 4 6 0 -1.950091 1.151866 -0.491512 5 1 0 -1.326194 -2.400666 0.976878 6 1 0 -3.449854 -1.895530 -0.205406 7 1 0 -3.858530 0.374787 -1.129878 8 1 0 -2.125444 2.140427 -0.913542 9 6 0 -0.739460 0.866510 0.149732 10 6 0 0.370093 1.872014 0.198805 11 1 0 0.545680 2.247310 1.226820 12 1 0 0.211455 2.732526 -0.481894 13 6 0 -0.517397 -0.413467 0.699258 14 6 0 0.814253 -0.697273 1.291106 15 1 0 1.021954 -0.082019 2.182852 16 1 0 0.935852 -1.748183 1.601998 17 16 0 2.031356 -0.290361 -0.036205 18 8 0 1.620559 1.324703 -0.255638 19 8 0 1.686163 -1.142533 -1.167536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396405 0.000000 3 C 2.426004 1.399652 0.000000 4 C 2.806230 2.422968 1.396786 0.000000 5 H 1.088171 2.157785 3.411396 3.894342 0.000000 6 H 2.155941 1.089409 2.159464 3.408485 2.482517 7 H 3.410424 2.159828 1.088419 2.157198 4.307468 8 H 3.895293 3.409299 2.157582 1.089087 4.983374 9 C 2.432899 2.796822 2.420660 1.399375 3.420945 10 C 3.791995 4.292100 3.801524 2.525550 4.662465 11 H 4.236688 4.854249 4.449054 3.222039 5.016977 12 H 4.600687 4.840733 4.059189 2.677846 5.553561 13 C 1.401914 2.421220 2.801368 2.433272 2.163373 14 C 2.524623 3.794801 4.282839 3.773412 2.753506 15 H 3.270905 4.478290 4.843239 4.184226 3.513445 16 H 2.666689 4.055046 4.842721 4.595839 2.435849 17 S 3.754320 4.799060 5.009886 4.259019 4.093027 18 O 4.229072 4.962223 4.706129 3.582604 4.907221 19 O 3.642357 4.512434 4.822965 4.352426 3.905855 6 7 8 9 10 6 H 0.000000 7 H 2.485157 0.000000 8 H 4.306329 2.483520 0.000000 9 C 3.886030 3.407020 2.162029 0.000000 10 C 5.380499 4.678497 2.745372 1.498184 0.000000 11 H 5.931162 5.334550 3.424541 2.172167 1.108374 12 H 5.907668 4.748009 2.449081 2.187512 1.108602 13 C 3.407966 3.889762 3.421888 1.410543 2.502302 14 C 4.675251 5.370788 4.642718 2.482373 2.826948 15 H 5.384206 5.916247 4.942979 2.852344 2.860002 16 H 4.745824 5.912380 5.551645 3.428172 3.923628 17 S 5.713918 6.027379 4.894634 3.008379 2.736949 18 O 6.006789 5.629125 3.889831 2.438023 1.438657 19 O 5.279335 5.748678 5.036932 3.413956 3.561800 11 12 13 14 15 11 H 0.000000 12 H 1.807442 0.000000 13 C 2.913449 3.438549 0.000000 14 C 2.957505 3.907738 1.484628 0.000000 15 H 2.562539 3.959728 2.163449 1.103127 0.000000 16 H 4.031991 4.994408 2.169871 1.102656 1.766609 17 S 3.200350 3.556477 2.655599 1.846259 2.446735 18 O 2.050428 2.004678 2.916148 2.670381 2.878094 19 O 4.304030 4.202493 2.978613 2.646394 3.576445 16 17 18 19 16 H 0.000000 17 S 2.451343 0.000000 18 O 3.655442 1.680873 0.000000 19 O 2.932592 1.457829 2.631181 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8851751 0.8298046 0.6885198 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8624842935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000569 -0.000117 -0.000170 Rot= 1.000000 0.000216 -0.000072 0.000038 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.753988979185E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000482514 0.000023984 0.000236782 2 6 -0.000797007 0.000196336 0.000925482 3 6 -0.000576225 0.000104386 0.000560382 4 6 -0.000143310 -0.000321569 -0.000453680 5 1 -0.000048572 0.000011002 0.000039862 6 1 -0.000077503 0.000060692 0.000152075 7 1 -0.000055390 0.000026088 0.000097166 8 1 -0.000000612 -0.000042415 -0.000065041 9 6 0.000101987 -0.000394157 -0.000862984 10 6 -0.000013877 -0.000142616 -0.000940938 11 1 -0.000110564 0.000047170 -0.000180284 12 1 0.000046440 -0.000127336 -0.000128568 13 6 -0.000116053 -0.000303338 -0.000545323 14 6 -0.000177906 -0.000450878 -0.000418687 15 1 -0.000041825 -0.000063289 -0.000018857 16 1 -0.000022455 -0.000042729 -0.000058869 17 16 0.000926703 -0.000092054 0.000762058 18 8 0.000878065 0.000207300 0.001514990 19 8 0.000710616 0.001303423 -0.000615566 ------------------------------------------------------------------- Cartesian Forces: Max 0.001514990 RMS 0.000472504 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 73 Maximum DWI gradient std dev = 0.020507895 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 8.22933 # 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 -1.507059 -1.404345 0.578750 2 6 0 -2.704957 -1.115773 -0.078238 3 6 0 -2.931805 0.159868 -0.607574 4 6 0 -1.951349 1.148533 -0.496857 5 1 0 -1.333504 -2.399617 0.983039 6 1 0 -3.464078 -1.889848 -0.184614 7 1 0 -3.868268 0.378028 -1.117564 8 1 0 -2.124996 2.135672 -0.922983 9 6 0 -0.738326 0.861833 0.139639 10 6 0 0.368977 1.870129 0.187676 11 1 0 0.530422 2.258418 1.213415 12 1 0 0.214224 2.721777 -0.505172 13 6 0 -0.518505 -0.416758 0.692999 14 6 0 0.812178 -0.702830 1.286029 15 1 0 1.016418 -0.090764 2.181015 16 1 0 0.932541 -1.754924 1.593605 17 16 0 2.035487 -0.290596 -0.032778 18 8 0 1.629062 1.326048 -0.242512 19 8 0 1.692744 -1.131379 -1.173388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396376 0.000000 3 C 2.425702 1.399613 0.000000 4 C 2.805621 2.422859 1.396785 0.000000 5 H 1.088180 2.157648 3.411096 3.893737 0.000000 6 H 2.156006 1.089391 2.159524 3.408460 2.482463 7 H 3.410226 2.159845 1.088415 2.157205 4.307304 8 H 3.894710 3.409082 2.157365 1.089119 4.982792 9 C 2.432967 2.797504 2.421246 1.399553 3.420908 10 C 3.794025 4.293645 3.801654 2.524519 4.664951 11 H 4.239099 4.849866 4.439248 3.211863 5.022407 12 H 4.600280 4.840524 4.058492 2.676727 5.553278 13 C 1.402006 2.421570 2.801429 2.432886 2.163348 14 C 2.524129 3.794995 4.283385 3.774031 2.752243 15 H 3.265070 4.472527 4.840197 4.185032 3.505436 16 H 2.665423 4.054006 4.841982 4.595314 2.433799 17 S 3.763513 4.811942 5.020687 4.263956 4.102432 18 O 4.238487 4.977268 4.721732 3.593820 4.915216 19 O 3.658311 4.532039 4.834658 4.351448 3.926421 6 7 8 9 10 6 H 0.000000 7 H 2.485362 0.000000 8 H 4.306174 2.483178 0.000000 9 C 3.886722 3.407516 2.162102 0.000000 10 C 5.382224 4.678062 2.742987 1.498362 0.000000 11 H 5.926096 5.321447 3.410353 2.170983 1.108591 12 H 5.907600 4.747096 2.447455 2.186898 1.108733 13 C 3.408313 3.889824 3.421565 1.410433 2.504561 14 C 4.675272 5.371414 4.643686 2.483232 2.832477 15 H 5.376592 5.912744 4.945735 2.855483 2.870136 16 H 4.744526 5.911657 5.551439 3.428298 3.928772 17 S 5.729386 6.039714 4.897842 3.008630 2.737624 18 O 6.023737 5.646689 3.900190 2.442552 1.438367 19 O 5.305258 5.762490 5.031050 3.406910 3.551606 11 12 13 14 15 11 H 0.000000 12 H 1.807822 0.000000 13 C 2.920213 3.438445 0.000000 14 C 2.975507 3.910739 1.484668 0.000000 15 H 2.586715 3.971083 2.162511 1.103331 0.000000 16 H 4.051315 4.996167 2.169634 1.102720 1.766781 17 S 3.211804 3.551696 2.658109 1.845447 2.445264 18 O 2.048425 2.004699 2.919691 2.668348 2.873355 19 O 4.305641 4.180830 2.980555 2.647222 3.576635 16 17 18 19 16 H 0.000000 17 S 2.450687 0.000000 18 O 3.653608 1.680091 0.000000 19 O 2.936489 1.457868 2.628599 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8916471 0.8265661 0.6862888 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7636564055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000560 -0.000127 -0.000186 Rot= 1.000000 0.000219 -0.000070 0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.756496606314E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.04D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000451290 0.000041851 0.000251064 2 6 -0.000716094 0.000195571 0.000844299 3 6 -0.000496144 0.000099207 0.000480716 4 6 -0.000126587 -0.000292981 -0.000413991 5 1 -0.000046147 0.000013360 0.000041068 6 1 -0.000066913 0.000059591 0.000138065 7 1 -0.000046562 0.000023741 0.000081858 8 1 0.000000280 -0.000039746 -0.000059515 9 6 0.000085466 -0.000355268 -0.000754469 10 6 -0.000009697 -0.000128952 -0.000846656 11 1 -0.000098677 0.000039045 -0.000175384 12 1 0.000046065 -0.000123790 -0.000110372 13 6 -0.000117071 -0.000275011 -0.000472335 14 6 -0.000156993 -0.000433157 -0.000400685 15 1 -0.000035455 -0.000063049 -0.000018456 16 1 -0.000019884 -0.000040478 -0.000059255 17 16 0.000819769 -0.000062711 0.000635451 18 8 0.000719296 0.000188671 0.001393044 19 8 0.000716637 0.001154105 -0.000554448 ------------------------------------------------------------------- Cartesian Forces: Max 0.001393044 RMS 0.000424447 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023165239 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 8.49507 # 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 -1.513071 -1.404017 0.582375 2 6 0 -2.714406 -1.113095 -0.067176 3 6 0 -2.938570 0.160908 -0.601499 4 6 0 -1.952528 1.145199 -0.502243 5 1 0 -1.341221 -2.398247 0.989967 6 1 0 -3.478200 -1.883830 -0.163712 7 1 0 -3.877464 0.381263 -1.106039 8 1 0 -2.124373 2.130866 -0.932567 9 6 0 -0.737291 0.857157 0.129835 10 6 0 0.367788 1.868198 0.176547 11 1 0 0.515195 2.269683 1.199544 12 1 0 0.217129 2.710654 -0.528536 13 6 0 -0.519714 -0.420033 0.686992 14 6 0 0.810149 -0.708731 1.280678 15 1 0 1.011223 -0.100325 2.179120 16 1 0 0.929270 -1.762168 1.584367 17 16 0 2.039549 -0.290730 -0.029559 18 8 0 1.637008 1.327340 -0.229213 19 8 0 1.700009 -1.120413 -1.179259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396337 0.000000 3 C 2.425406 1.399584 0.000000 4 C 2.804999 2.422733 1.396767 0.000000 5 H 1.088190 2.157499 3.410801 3.893122 0.000000 6 H 2.156061 1.089373 2.159586 3.408415 2.482394 7 H 3.410032 2.159872 1.088411 2.157208 4.307139 8 H 3.894116 3.408860 2.157141 1.089151 4.982202 9 C 2.433009 2.798158 2.421826 1.399747 3.420850 10 C 3.796013 4.295047 3.801605 2.523361 4.667431 11 H 4.241560 4.845419 4.429354 3.201593 5.027900 12 H 4.599808 4.840229 4.057705 2.675585 5.552943 13 C 1.402115 2.421937 2.801529 2.432527 2.163330 14 C 2.523569 3.795090 4.283895 3.774685 2.750886 15 H 3.259028 4.466750 4.837453 4.186270 3.496931 16 H 2.664074 4.052809 4.841117 4.594723 2.431674 17 S 3.772927 4.824706 5.031179 4.268724 4.112258 18 O 4.247585 4.991672 4.736568 3.604510 4.923032 19 O 3.675278 4.552345 4.846855 4.351135 3.948099 6 7 8 9 10 6 H 0.000000 7 H 2.485565 0.000000 8 H 4.306016 2.482848 0.000000 9 C 3.887385 3.408011 2.162182 0.000000 10 C 5.383783 4.677410 2.740437 1.498528 0.000000 11 H 5.920924 5.308229 3.395951 2.169846 1.108802 12 H 5.907440 4.746079 2.445819 2.186281 1.108861 13 C 3.408671 3.889925 3.421256 1.410311 2.506834 14 C 4.675154 5.371984 4.644695 2.484153 2.838195 15 H 5.368862 5.909607 4.949018 2.858958 2.880866 16 H 4.743035 5.910775 5.551163 3.428403 3.934053 17 S 5.744695 6.051564 4.900796 3.008969 2.738291 18 O 6.039972 5.663328 3.910032 2.446893 1.438085 19 O 5.331791 5.776556 5.025691 3.400726 3.541866 11 12 13 14 15 11 H 0.000000 12 H 1.808192 0.000000 13 C 2.927169 3.438263 0.000000 14 C 2.994083 3.913709 1.484704 0.000000 15 H 2.612002 3.982912 2.161580 1.103534 0.000000 16 H 4.071286 4.997763 2.169369 1.102790 1.766966 17 S 3.223363 3.546618 2.660826 1.844686 2.443762 18 O 2.046417 2.004797 2.923046 2.666280 2.868780 19 O 4.307579 4.159260 2.983387 2.648136 3.576831 16 17 18 19 16 H 0.000000 17 S 2.450021 0.000000 18 O 3.651715 1.679301 0.000000 19 O 2.939986 1.457899 2.626414 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8979571 0.8233376 0.6840732 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6622627481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000549 -0.000137 -0.000202 Rot= 1.000000 0.000220 -0.000069 0.000043 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.758753577720E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.00D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000416205 0.000054248 0.000253857 2 6 -0.000638767 0.000191545 0.000763696 3 6 -0.000425299 0.000094184 0.000412421 4 6 -0.000111965 -0.000265634 -0.000373296 5 1 -0.000043034 0.000015011 0.000040600 6 1 -0.000056961 0.000057983 0.000124281 7 1 -0.000038943 0.000021633 0.000068945 8 1 0.000000874 -0.000037063 -0.000053758 9 6 0.000072077 -0.000319214 -0.000656211 10 6 -0.000003167 -0.000116944 -0.000761192 11 1 -0.000087011 0.000031171 -0.000170366 12 1 0.000045563 -0.000120157 -0.000093344 13 6 -0.000115329 -0.000249413 -0.000407475 14 6 -0.000137905 -0.000411830 -0.000377452 15 1 -0.000030146 -0.000062178 -0.000017989 16 1 -0.000017543 -0.000037543 -0.000058579 17 16 0.000722633 -0.000040639 0.000534551 18 8 0.000579454 0.000169864 0.001265495 19 8 0.000701677 0.001024975 -0.000494184 ------------------------------------------------------------------- Cartesian Forces: Max 0.001265495 RMS 0.000379911 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026169766 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 8.76081 # 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 -1.519250 -1.403500 0.586377 2 6 0 -2.723782 -1.110213 -0.056049 3 6 0 -2.945100 0.162019 -0.595694 4 6 0 -1.953640 1.141875 -0.507625 5 1 0 -1.349256 -2.396599 0.997518 6 1 0 -3.492179 -1.877505 -0.142786 7 1 0 -3.886174 0.384511 -1.095202 8 1 0 -2.123604 2.126030 -0.942219 9 6 0 -0.736342 0.852480 0.120315 10 6 0 0.366555 1.866208 0.165373 11 1 0 0.500057 2.281109 1.185145 12 1 0 0.220188 2.699129 -0.552032 13 6 0 -0.521007 -0.423300 0.681222 14 6 0 0.808166 -0.714956 1.275092 15 1 0 1.006326 -0.110674 2.177206 16 1 0 0.926040 -1.769881 1.574346 17 16 0 2.043547 -0.290776 -0.026494 18 8 0 1.644410 1.328562 -0.215823 19 8 0 1.707850 -1.109569 -1.185128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396289 0.000000 3 C 2.425116 1.399562 0.000000 4 C 2.804365 2.422589 1.396734 0.000000 5 H 1.088201 2.157339 3.410509 3.892497 0.000000 6 H 2.156109 1.089355 2.159648 3.408352 2.482312 7 H 3.409841 2.159906 1.088407 2.157205 4.306971 8 H 3.893511 3.408633 2.156912 1.089183 4.981603 9 C 2.433023 2.798783 2.422399 1.399955 3.420769 10 C 3.797959 4.296311 3.801387 2.522081 4.669903 11 H 4.244110 4.840946 4.419393 3.191231 5.033499 12 H 4.599258 4.839839 4.056831 2.674423 5.552540 13 C 1.402240 2.422320 2.801667 2.432194 2.163319 14 C 2.522952 3.795104 4.284382 3.775377 2.749443 15 H 3.252795 4.460965 4.834987 4.187911 3.487963 16 H 2.662661 4.051487 4.840148 4.594070 2.429501 17 S 3.782498 4.837331 5.041390 4.273346 4.122403 18 O 4.256341 5.005422 4.750655 3.614688 4.930625 19 O 3.693075 4.573202 4.859456 4.351381 3.970678 6 7 8 9 10 6 H 0.000000 7 H 2.485768 0.000000 8 H 4.305854 2.482528 0.000000 9 C 3.888017 3.408507 2.162269 0.000000 10 C 5.385181 4.676556 2.737729 1.498685 0.000000 11 H 5.915692 5.294912 3.381320 2.168761 1.109009 12 H 5.907176 4.744965 2.444187 2.185660 1.108986 13 C 3.409042 3.890063 3.420959 1.410177 2.509126 14 C 4.674919 5.372518 4.645745 2.485129 2.844100 15 H 5.361026 5.906811 4.952789 2.862753 2.892203 16 H 4.741391 5.909762 5.550815 3.428483 3.939463 17 S 5.759818 6.062981 4.903535 3.009380 2.738922 18 O 6.055473 5.679076 3.919380 2.451045 1.437806 19 O 5.358778 5.790808 5.020771 3.395274 3.532445 11 12 13 14 15 11 H 0.000000 12 H 1.808550 0.000000 13 C 2.934337 3.438000 0.000000 14 C 3.013209 3.916641 1.484737 0.000000 15 H 2.638393 3.995215 2.160659 1.103736 0.000000 16 H 4.091877 4.999176 2.169077 1.102866 1.767160 17 S 3.234969 3.541237 2.663712 1.843969 2.442244 18 O 2.044407 2.004968 2.926216 2.664226 2.864462 19 O 4.309716 4.137647 2.986977 2.649119 3.577040 16 17 18 19 16 H 0.000000 17 S 2.449339 0.000000 18 O 3.649810 1.678515 0.000000 19 O 2.943116 1.457926 2.624511 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9041311 0.8201316 0.6818801 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5593458972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000538 -0.000148 -0.000219 Rot= 1.000000 0.000222 -0.000068 0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.760775645273E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000378129 0.000062164 0.000247194 2 6 -0.000564944 0.000184337 0.000684428 3 6 -0.000362919 0.000089058 0.000354237 4 6 -0.000099785 -0.000239324 -0.000332093 5 1 -0.000039357 0.000016031 0.000038794 6 1 -0.000047626 0.000055831 0.000110835 7 1 -0.000032378 0.000019690 0.000058158 8 1 0.000001111 -0.000034331 -0.000047852 9 6 0.000060986 -0.000285102 -0.000567715 10 6 0.000004897 -0.000105587 -0.000683827 11 1 -0.000075823 0.000023605 -0.000165622 12 1 0.000045070 -0.000116731 -0.000077364 13 6 -0.000111278 -0.000225589 -0.000350208 14 6 -0.000120493 -0.000386833 -0.000350555 15 1 -0.000025696 -0.000060593 -0.000017581 16 1 -0.000015429 -0.000033970 -0.000056941 17 16 0.000633664 -0.000025325 0.000452385 18 8 0.000457627 0.000151962 0.001138915 19 8 0.000670500 0.000910706 -0.000435188 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138915 RMS 0.000338468 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029701463 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 9.02656 # 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 -1.525541 -1.402819 0.590674 2 6 0 -2.733054 -1.107149 -0.044903 3 6 0 -2.951418 0.163205 -0.590109 4 6 0 -1.954705 1.138572 -0.512957 5 1 0 -1.357513 -2.394714 1.005545 6 1 0 -3.505967 -1.870909 -0.121920 7 1 0 -3.894462 0.387787 -1.084939 8 1 0 -2.122735 2.121185 -0.951851 9 6 0 -0.735467 0.847806 0.111068 10 6 0 0.365302 1.864153 0.154097 11 1 0 0.485039 2.292732 1.170137 12 1 0 0.223424 2.687152 -0.575744 13 6 0 -0.522365 -0.426558 0.675666 14 6 0 0.806226 -0.721477 1.269309 15 1 0 1.001689 -0.121762 2.175296 16 1 0 0.922846 -1.778019 1.563613 17 16 0 2.047484 -0.290749 -0.023539 18 8 0 1.651293 1.329704 -0.202383 19 8 0 1.716163 -1.098802 -1.190970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396233 0.000000 3 C 2.424831 1.399547 0.000000 4 C 2.803720 2.422429 1.396686 0.000000 5 H 1.088213 2.157169 3.410219 3.891862 0.000000 6 H 2.156150 1.089337 2.159710 3.408269 2.482217 7 H 3.409652 2.159948 1.088404 2.157197 4.306802 8 H 3.892894 3.408399 2.156678 1.089216 4.980995 9 C 2.433013 2.799380 2.422967 1.400176 3.420668 10 C 3.799867 4.297446 3.801013 2.520686 4.672366 11 H 4.246799 4.836490 4.409375 3.180761 5.039269 12 H 4.598616 4.839346 4.055877 2.673254 5.552045 13 C 1.402381 2.422720 2.801840 2.431883 2.163314 14 C 2.522283 3.795049 4.284856 3.776108 2.747919 15 H 3.246387 4.455174 4.832777 4.189918 3.478572 16 H 2.661200 4.050061 4.839090 4.593358 2.427301 17 S 3.792158 4.849794 5.051346 4.277850 4.132758 18 O 4.264727 5.018521 4.764032 3.624391 4.937944 19 O 3.711512 4.594460 4.872372 4.352104 3.993939 6 7 8 9 10 6 H 0.000000 7 H 2.485969 0.000000 8 H 4.305686 2.482216 0.000000 9 C 3.888620 3.409002 2.162360 0.000000 10 C 5.386427 4.675516 2.734870 1.498834 0.000000 11 H 5.910452 5.281496 3.366414 2.167734 1.109213 12 H 5.906796 4.743768 2.442588 2.185034 1.109110 13 C 3.409425 3.890235 3.420672 1.410032 2.511443 14 C 4.674582 5.373026 4.646837 2.486160 2.850193 15 H 5.353100 5.904326 4.957004 2.866848 2.904151 16 H 4.739624 5.908637 5.550398 3.428534 3.944998 17 S 5.774721 6.074018 4.906110 3.009858 2.739506 18 O 6.070233 5.693989 3.928287 2.455015 1.437528 19 O 5.386061 5.805196 5.016237 3.390439 3.523228 11 12 13 14 15 11 H 0.000000 12 H 1.808897 0.000000 13 C 2.941751 3.437648 0.000000 14 C 3.032895 3.919520 1.484770 0.000000 15 H 2.665906 4.007982 2.159752 1.103937 0.000000 16 H 4.113090 5.000379 2.168762 1.102948 1.767359 17 S 3.246609 3.535537 2.666731 1.843286 2.440721 18 O 2.042396 2.005212 2.929200 2.662209 2.860436 19 O 4.311959 4.115851 2.991195 2.650156 3.577265 16 17 18 19 16 H 0.000000 17 S 2.448639 0.000000 18 O 3.647919 1.677742 0.000000 19 O 2.945914 1.457950 2.622814 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9101914 0.8169599 0.6797140 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4557986245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000527 -0.000158 -0.000237 Rot= 1.000000 0.000223 -0.000067 0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.762577357111E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000338090 0.000066381 0.000233021 2 6 -0.000494684 0.000174180 0.000607270 3 6 -0.000308142 0.000083784 0.000304853 4 6 -0.000089994 -0.000213970 -0.000290968 5 1 -0.000035263 0.000016482 0.000035970 6 1 -0.000038925 0.000053139 0.000097839 7 1 -0.000026719 0.000017875 0.000049217 8 1 0.000001006 -0.000031528 -0.000041897 9 6 0.000051702 -0.000252450 -0.000488335 10 6 0.000014031 -0.000094250 -0.000613920 11 1 -0.000065246 0.000016306 -0.000161558 12 1 0.000044714 -0.000113819 -0.000062222 13 6 -0.000105300 -0.000202974 -0.000299914 14 6 -0.000104600 -0.000358580 -0.000321253 15 1 -0.000021943 -0.000058302 -0.000017287 16 1 -0.000013522 -0.000029874 -0.000054479 17 16 0.000551824 -0.000015732 0.000383922 18 8 0.000352192 0.000135755 0.001017671 19 8 0.000626959 0.000807577 -0.000377928 ------------------------------------------------------------------- Cartesian Forces: Max 0.001017671 RMS 0.000299856 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034033698 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 9.29231 # 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 -1.531883 -1.401998 0.595183 2 6 0 -2.742190 -1.103930 -0.033786 3 6 0 -2.957550 0.164467 -0.584689 4 6 0 -1.955747 1.135305 -0.518188 5 1 0 -1.365889 -2.392633 1.013900 6 1 0 -3.519508 -1.864093 -0.101202 7 1 0 -3.902391 0.391102 -1.075128 8 1 0 -2.121825 2.116363 -0.961367 9 6 0 -0.734660 0.843145 0.102077 10 6 0 0.364049 1.862033 0.142649 11 1 0 0.470147 2.304626 1.154407 12 1 0 0.226871 2.674657 -0.599797 13 6 0 -0.523768 -0.429803 0.670300 14 6 0 0.804330 -0.728261 1.263360 15 1 0 0.997280 -0.133526 2.173403 16 1 0 0.919684 -1.786526 1.552244 17 16 0 2.051358 -0.290667 -0.020663 18 8 0 1.657692 1.330757 -0.188895 19 8 0 1.724845 -1.088085 -1.196758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396169 0.000000 3 C 2.424548 1.399537 0.000000 4 C 2.803063 2.422254 1.396624 0.000000 5 H 1.088226 2.156990 3.409931 3.891218 0.000000 6 H 2.156185 1.089319 2.159771 3.408169 2.482112 7 H 3.409465 2.159996 1.088402 2.157184 4.306630 8 H 3.892267 3.408159 2.156437 1.089249 4.980378 9 C 2.432979 2.799953 2.423529 1.400407 3.420546 10 C 3.801743 4.298463 3.800496 2.519185 4.674821 11 H 4.249697 4.832097 4.399301 3.170150 5.045297 12 H 4.597859 4.838741 4.054852 2.672094 5.551426 13 C 1.402534 2.423134 2.802044 2.431591 2.163315 14 C 2.521562 3.794933 4.285323 3.776879 2.746310 15 H 3.239825 4.449382 4.830792 4.192250 3.468801 16 H 2.659701 4.048549 4.837954 4.592591 2.425083 17 S 3.801834 4.862065 5.061070 4.282268 4.143207 18 O 4.272717 5.030976 4.776750 3.633673 4.944936 19 O 3.730399 4.615968 4.885523 4.353238 4.017648 6 7 8 9 10 6 H 0.000000 7 H 2.486169 0.000000 8 H 4.305512 2.481911 0.000000 9 C 3.889196 3.409498 2.162457 0.000000 10 C 5.387531 4.674305 2.731868 1.498979 0.000000 11 H 5.905262 5.267968 3.351158 2.166768 1.109415 12 H 5.906285 4.742506 2.441065 2.184400 1.109234 13 C 3.409819 3.890437 3.420392 1.409876 2.513792 14 C 4.674155 5.373520 4.647975 2.487244 2.856477 15 H 5.345097 5.902115 4.961612 2.871218 2.916711 16 H 4.737756 5.907416 5.549915 3.428558 3.950655 17 S 5.789362 6.084722 4.908581 3.010398 2.740037 18 O 6.084254 5.708141 3.936830 2.458816 1.437250 19 O 5.413471 5.819672 5.012062 3.386118 3.514111 11 12 13 14 15 11 H 0.000000 12 H 1.809237 0.000000 13 C 2.949463 3.437191 0.000000 14 C 3.053187 3.922329 1.484803 0.000000 15 H 2.694589 4.021201 2.158862 1.104136 0.000000 16 H 4.134959 5.001343 2.168427 1.103036 1.767560 17 S 3.258307 3.529490 2.669843 1.842629 2.439200 18 O 2.040378 2.005532 2.931988 2.660229 2.856697 19 O 4.314248 4.093717 2.995914 2.651227 3.577502 16 17 18 19 16 H 0.000000 17 S 2.447921 0.000000 18 O 3.646049 1.676988 0.000000 19 O 2.948409 1.457974 2.621277 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9161568 0.8138347 0.6775788 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3524290756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000515 -0.000167 -0.000256 Rot= 1.000000 0.000224 -0.000066 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.764172599368E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000297187 0.000067552 0.000213229 2 6 -0.000428203 0.000161468 0.000532984 3 6 -0.000260113 0.000078406 0.000262969 4 6 -0.000082231 -0.000189595 -0.000250570 5 1 -0.000030915 0.000016419 0.000032425 6 1 -0.000030896 0.000049942 0.000085403 7 1 -0.000021831 0.000016170 0.000041845 8 1 0.000000619 -0.000028651 -0.000036011 9 6 0.000043942 -0.000221033 -0.000417377 10 6 0.000024015 -0.000082614 -0.000550842 11 1 -0.000055318 0.000009134 -0.000158562 12 1 0.000044609 -0.000111722 -0.000047623 13 6 -0.000097782 -0.000181319 -0.000255898 14 6 -0.000090096 -0.000327784 -0.000290552 15 1 -0.000018764 -0.000055379 -0.000017110 16 1 -0.000011796 -0.000025406 -0.000051339 17 16 0.000476503 -0.000010673 0.000325739 18 8 0.000261127 0.000121783 0.000904312 19 8 0.000574318 0.000713304 -0.000323021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000904312 RMS 0.000263940 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039497342 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 9.55807 # 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 -1.538215 -1.401064 0.599819 2 6 0 -2.751153 -1.100589 -0.022744 3 6 0 -2.963518 0.165804 -0.579378 4 6 0 -1.956797 1.132094 -0.523263 5 1 0 -1.374278 -2.390402 1.022431 6 1 0 -3.532743 -1.857115 -0.080725 7 1 0 -3.910024 0.394467 -1.065643 8 1 0 -2.120937 2.111597 -0.970663 9 6 0 -0.733913 0.838509 0.093328 10 6 0 0.362815 1.859851 0.130946 11 1 0 0.455373 2.316896 1.137816 12 1 0 0.230576 2.661550 -0.624349 13 6 0 -0.525194 -0.433026 0.665097 14 6 0 0.802479 -0.735267 1.257278 15 1 0 0.993068 -0.145891 2.171533 16 1 0 0.916549 -1.795344 1.540323 17 16 0 2.055168 -0.290548 -0.017839 18 8 0 1.663644 1.331716 -0.175336 19 8 0 1.733791 -1.077400 -1.202468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396098 0.000000 3 C 2.424267 1.399533 0.000000 4 C 2.802395 2.422064 1.396550 0.000000 5 H 1.088240 2.156802 3.409644 3.890563 0.000000 6 H 2.156215 1.089301 2.159832 3.408052 2.481998 7 H 3.409277 2.160049 1.088399 2.157166 4.306455 8 H 3.891627 3.407912 2.156190 1.089281 4.979751 9 C 2.432925 2.800506 2.424088 1.400650 3.420405 10 C 3.803594 4.299375 3.799848 2.517582 4.677274 11 H 4.252888 4.827827 4.389165 3.159352 5.051692 12 H 4.596960 4.838009 4.053764 2.670965 5.550646 13 C 1.402701 2.423563 2.802274 2.431314 2.163320 14 C 2.520791 3.794762 4.285787 3.777693 2.744612 15 H 3.233131 4.443590 4.829000 4.194863 3.458699 16 H 2.658171 4.046962 4.836751 4.591775 2.422849 17 S 3.811450 4.874106 5.070581 4.286634 4.153631 18 O 4.280286 5.042799 4.788865 3.642594 4.951543 19 O 3.749536 4.637565 4.898827 4.354724 4.041565 6 7 8 9 10 6 H 0.000000 7 H 2.486368 0.000000 8 H 4.305330 2.481610 0.000000 9 C 3.889747 3.409995 2.162559 0.000000 10 C 5.388508 4.672936 2.728725 1.499122 0.000000 11 H 5.900193 5.254299 3.335447 2.165868 1.109615 12 H 5.905627 4.741200 2.439671 2.183753 1.109360 13 C 3.410224 3.890665 3.420118 1.409711 2.516180 14 C 4.673643 5.374006 4.649163 2.488383 2.862964 15 H 5.337033 5.900136 4.966555 2.875838 2.929883 16 H 4.735801 5.906110 5.549375 3.428557 3.956440 17 S 5.803691 6.095133 4.911010 3.010997 2.740513 18 O 6.097542 5.721613 3.945099 2.462461 1.436972 19 O 5.440831 5.834189 5.008229 3.382212 3.504998 11 12 13 14 15 11 H 0.000000 12 H 1.809571 0.000000 13 C 2.957541 3.436606 0.000000 14 C 3.074159 3.925043 1.484838 0.000000 15 H 2.724519 4.034858 2.157989 1.104333 0.000000 16 H 4.157549 5.002027 2.168076 1.103127 1.767760 17 S 3.270114 3.523049 2.673008 1.841990 2.437689 18 O 2.038348 2.005931 2.934561 2.658271 2.853206 19 O 4.316540 4.071072 3.001005 2.652309 3.577745 16 17 18 19 16 H 0.000000 17 S 2.447189 0.000000 18 O 3.644192 1.676256 0.000000 19 O 2.950632 1.458000 2.619877 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9220424 0.8107685 0.6754780 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2500223930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000502 -0.000175 -0.000278 Rot= 1.000000 0.000226 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.765575076677E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.62D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.08D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000256512 0.000066273 0.000189680 2 6 -0.000365862 0.000146750 0.000462310 3 6 -0.000218050 0.000072959 0.000227352 4 6 -0.000075924 -0.000166296 -0.000211587 5 1 -0.000026483 0.000015900 0.000028439 6 1 -0.000023603 0.000046300 0.000073645 7 1 -0.000017590 0.000014570 0.000035776 8 1 0.000000036 -0.000025711 -0.000030318 9 6 0.000037520 -0.000190778 -0.000354189 10 6 0.000034785 -0.000070595 -0.000493930 11 1 -0.000046004 0.000001869 -0.000156989 12 1 0.000044853 -0.000110727 -0.000033203 13 6 -0.000089137 -0.000160630 -0.000217437 14 6 -0.000076892 -0.000295343 -0.000259282 15 1 -0.000016063 -0.000051936 -0.000017025 16 1 -0.000010226 -0.000020737 -0.000047674 17 16 0.000407374 -0.000008986 0.000275568 18 8 0.000182261 0.000110383 0.000800039 19 8 0.000515518 0.000626732 -0.000271176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800039 RMS 0.000230706 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000057 at pt 50 Maximum DWI gradient std dev = 0.046674573 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 9.82383 # 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 -1.544473 -1.400043 0.604498 2 6 0 -2.759903 -1.097163 -0.011831 3 6 0 -2.969343 0.167218 -0.574121 4 6 0 -1.957884 1.128960 -0.528123 5 1 0 -1.382572 -2.388068 1.030989 6 1 0 -3.545605 -1.850044 -0.060585 7 1 0 -3.917416 0.397889 -1.056361 8 1 0 -2.120138 2.106928 -0.979629 9 6 0 -0.733221 0.833913 0.084807 10 6 0 0.361622 1.857610 0.118894 11 1 0 0.440704 2.329667 1.120190 12 1 0 0.234594 2.647715 -0.649586 13 6 0 -0.526622 -0.436215 0.660031 14 6 0 0.800675 -0.742456 1.251094 15 1 0 0.989031 -0.158773 2.169688 16 1 0 0.913437 -1.804408 1.527939 17 16 0 2.058907 -0.290410 -0.015048 18 8 0 1.669186 1.332577 -0.161663 19 8 0 1.742888 -1.066732 -1.208073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396018 0.000000 3 C 2.423985 1.399534 0.000000 4 C 2.801713 2.421863 1.396464 0.000000 5 H 1.088255 2.156605 3.409355 3.889897 0.000000 6 H 2.156239 1.089281 2.159894 3.407919 2.481877 7 H 3.409087 2.160107 1.088397 2.157143 4.306277 8 H 3.890975 3.407658 2.155935 1.089314 4.979113 9 C 2.432852 2.801042 2.424646 1.400905 3.420245 10 C 3.805431 4.300197 3.799081 2.515883 4.679734 11 H 4.256478 4.823746 4.378960 3.148311 5.058588 12 H 4.595884 4.837133 4.052625 2.669893 5.549655 13 C 1.402879 2.424004 2.802525 2.431048 2.163328 14 C 2.519965 3.794537 4.286251 3.778553 2.742818 15 H 3.226331 4.437804 4.827368 4.197708 3.448318 16 H 2.656610 4.045307 4.835488 4.590918 2.420594 17 S 3.820925 4.885877 5.079890 4.290975 4.163910 18 O 4.287402 5.054000 4.800430 3.651218 4.957706 19 O 3.768720 4.659082 4.912194 4.356502 4.065443 6 7 8 9 10 6 H 0.000000 7 H 2.486567 0.000000 8 H 4.305139 2.481312 0.000000 9 C 3.890278 3.410495 2.162667 0.000000 10 C 5.389372 4.671421 2.725444 1.499266 0.000000 11 H 5.895327 5.240454 3.319151 2.165041 1.109814 12 H 5.904800 4.739870 2.438471 2.183089 1.109489 13 C 3.410639 3.890915 3.419847 1.409536 2.518618 14 C 4.673051 5.374488 4.650404 2.489579 2.869667 15 H 5.328925 5.898347 4.971773 2.880679 2.943671 16 H 4.733767 5.904732 5.548786 3.428535 3.962358 17 S 5.817653 6.105287 4.913457 3.011653 2.740932 18 O 6.110102 5.734479 3.953184 2.465963 1.436696 19 O 5.467949 5.848690 5.004725 3.378625 3.495785 11 12 13 14 15 11 H 0.000000 12 H 1.809902 0.000000 13 C 2.966070 3.435866 0.000000 14 C 3.095909 3.927632 1.484875 0.000000 15 H 2.755801 4.048933 2.157137 1.104527 0.000000 16 H 4.180947 5.002384 2.167714 1.103223 1.767957 17 S 3.282095 3.516154 2.676182 1.841361 2.436193 18 O 2.036297 2.006418 2.936900 2.656305 2.849901 19 O 4.318799 4.047713 3.006333 2.653379 3.577983 16 17 18 19 16 H 0.000000 17 S 2.446446 0.000000 18 O 3.642333 1.675549 0.000000 19 O 2.952611 1.458031 2.618605 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9278599 0.8077751 0.6734161 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1493959860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000489 -0.000182 -0.000303 Rot= 1.000000 0.000229 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.766798758025E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000217277 0.000063074 0.000164138 2 6 -0.000308072 0.000130601 0.000396081 3 6 -0.000181230 0.000067594 0.000196829 4 6 -0.000070558 -0.000144274 -0.000174788 5 1 -0.000022139 0.000014993 0.000024281 6 1 -0.000017122 0.000042298 0.000062680 7 1 -0.000013891 0.000013072 0.000030765 8 1 -0.000000639 -0.000022743 -0.000024950 9 6 0.000032387 -0.000161810 -0.000298132 10 6 0.000046310 -0.000058258 -0.000442492 11 1 -0.000037227 -0.000005773 -0.000157150 12 1 0.000045521 -0.000111088 -0.000018531 13 6 -0.000079726 -0.000140917 -0.000183859 14 6 -0.000064943 -0.000262258 -0.000228184 15 1 -0.000013760 -0.000048108 -0.000016989 16 1 -0.000008793 -0.000016048 -0.000043647 17 16 0.000344363 -0.000009627 0.000231986 18 8 0.000113486 0.000101815 0.000705165 19 8 0.000453310 0.000547459 -0.000223204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705165 RMS 0.000200250 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056250455 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 10.08959 # 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 -1.550593 -1.398963 0.609138 2 6 0 -2.768396 -1.093692 -0.001099 3 6 0 -2.975037 0.168708 -0.568865 4 6 0 -1.959032 1.125926 -0.532710 5 1 0 -1.390666 -2.385678 1.039429 6 1 0 -3.558025 -1.842953 -0.040890 7 1 0 -3.924612 0.401377 -1.047170 8 1 0 -2.119491 2.102400 -0.988150 9 6 0 -0.732575 0.829374 0.076503 10 6 0 0.360494 1.855311 0.106393 11 1 0 0.426129 2.343078 1.101332 12 1 0 0.238994 2.633010 -0.675706 13 6 0 -0.528026 -0.439356 0.655084 14 6 0 0.798922 -0.749784 1.244846 15 1 0 0.985148 -0.172080 2.167874 16 1 0 0.910347 -1.813652 1.515190 17 16 0 2.062569 -0.290271 -0.012272 18 8 0 1.674353 1.333340 -0.147825 19 8 0 1.752016 -1.056072 -1.213551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395931 0.000000 3 C 2.423700 1.399541 0.000000 4 C 2.801018 2.421650 1.396367 0.000000 5 H 1.088271 2.156401 3.409065 3.889219 0.000000 6 H 2.156258 1.089261 2.159957 3.407772 2.481750 7 H 3.408892 2.160169 1.088395 2.157115 4.306095 8 H 3.890310 3.407397 2.155672 1.089345 4.978464 9 C 2.432764 2.801566 2.425204 1.401171 3.420069 10 C 3.807269 4.300945 3.798205 2.514091 4.682211 11 H 4.260582 4.819931 4.368681 3.136964 5.066134 12 H 4.594590 4.836094 4.051443 2.668908 5.548398 13 C 1.403068 2.424457 2.802794 2.430790 2.163340 14 C 2.519083 3.794260 4.286717 3.779459 2.740920 15 H 3.219454 4.432032 4.825862 4.200735 3.437717 16 H 2.655019 4.043591 4.834175 4.590028 2.418310 17 S 3.830181 4.897329 5.089000 4.295317 4.173923 18 O 4.294037 5.064587 4.811494 3.659597 4.963367 19 O 3.787743 4.680340 4.925519 4.358502 4.089037 6 7 8 9 10 6 H 0.000000 7 H 2.486765 0.000000 8 H 4.304938 2.481013 0.000000 9 C 3.890795 3.411000 2.162780 0.000000 10 C 5.390143 4.669771 2.722022 1.499413 0.000000 11 H 5.890757 5.226396 3.302127 2.164294 1.110012 12 H 5.903778 4.738543 2.437544 2.182400 1.109621 13 C 3.411064 3.891182 3.419576 1.409352 2.521115 14 C 4.672379 5.374968 4.651705 2.490833 2.876597 15 H 5.320797 5.896703 4.977201 2.885709 2.958075 16 H 4.731659 5.903293 5.548161 3.428499 3.968417 17 S 5.831185 6.115205 4.915978 3.012361 2.741289 18 O 6.121933 5.746807 3.961168 2.469334 1.436422 19 O 5.494621 5.863101 5.001531 3.375254 3.486364 11 12 13 14 15 11 H 0.000000 12 H 1.810233 0.000000 13 C 2.975145 3.434932 0.000000 14 C 3.118552 3.930056 1.484917 0.000000 15 H 2.788555 4.063401 2.156309 1.104719 0.000000 16 H 4.205253 5.002355 2.167347 1.103321 1.768149 17 S 3.294325 3.508724 2.679323 1.840733 2.434716 18 O 2.034214 2.007003 2.938978 2.654301 2.846709 19 O 4.320981 4.023411 3.011765 2.654414 3.578207 16 17 18 19 16 H 0.000000 17 S 2.445699 0.000000 18 O 3.640451 1.674873 0.000000 19 O 2.954380 1.458069 2.617459 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9336167 0.8048699 0.6713995 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0514366856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000475 -0.000188 -0.000331 Rot= 1.000000 0.000234 -0.000065 0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.767858270844E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.16D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000180498 0.000058512 0.000138317 2 6 -0.000255411 0.000113800 0.000335079 3 6 -0.000149128 0.000062278 0.000170401 4 6 -0.000065485 -0.000123743 -0.000140909 5 1 -0.000018046 0.000013782 0.000020195 6 1 -0.000011534 0.000038043 0.000052633 7 1 -0.000010653 0.000011671 0.000026592 8 1 -0.000001305 -0.000019797 -0.000020034 9 6 0.000028448 -0.000134219 -0.000248776 10 6 0.000058543 -0.000045755 -0.000395845 11 1 -0.000028884 -0.000014124 -0.000159284 12 1 0.000046651 -0.000113011 -0.000003158 13 6 -0.000069985 -0.000122428 -0.000154559 14 6 -0.000054229 -0.000229563 -0.000197998 15 1 -0.000011797 -0.000044051 -0.000016954 16 1 -0.000007480 -0.000011519 -0.000039423 17 16 0.000287500 -0.000011686 0.000193979 18 8 0.000052897 0.000096202 0.000619532 19 8 0.000390396 0.000475609 -0.000179789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000619532 RMS 0.000172773 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 63 Maximum DWI gradient std dev = 0.069232847 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 10.35535 # 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 -1.556516 -1.397851 0.613665 2 6 0 -2.776586 -1.090220 0.009393 3 6 0 -2.980604 0.170269 -0.563571 4 6 0 -1.960261 1.123018 -0.536964 5 1 0 -1.398463 -2.383283 1.047621 6 1 0 -3.569932 -1.835925 -0.021751 7 1 0 -3.931642 0.404932 -1.037977 8 1 0 -2.119047 2.098058 -0.996119 9 6 0 -0.731967 0.824911 0.068416 10 6 0 0.359459 1.852950 0.093346 11 1 0 0.411649 2.357260 1.081027 12 1 0 0.243853 2.617278 -0.702897 13 6 0 -0.529385 -0.442434 0.650244 14 6 0 0.797227 -0.757207 1.238573 15 1 0 0.981406 -0.185716 2.166096 16 1 0 0.907281 -1.823009 1.502183 17 16 0 2.066141 -0.290150 -0.009498 18 8 0 1.679171 1.334002 -0.133764 19 8 0 1.761047 -1.045404 -1.218884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395834 0.000000 3 C 2.423410 1.399552 0.000000 4 C 2.800310 2.421428 1.396258 0.000000 5 H 1.088289 2.156189 3.408774 3.888530 0.000000 6 H 2.156271 1.089239 2.160021 3.407612 2.481619 7 H 3.408690 2.160235 1.088393 2.157082 4.305909 8 H 3.889631 3.407129 2.155400 1.089376 4.977804 9 C 2.432663 2.802084 2.425764 1.401449 3.419878 10 C 3.809121 4.301637 3.797233 2.512209 4.684720 11 H 4.265321 4.816468 4.358327 3.125253 5.074482 12 H 4.593030 4.834868 4.050233 2.668046 5.546812 13 C 1.403267 2.424918 2.803074 2.430536 2.163354 14 C 2.518142 3.793932 4.287184 3.780412 2.738912 15 H 3.212532 4.426286 4.824452 4.203894 3.426962 16 H 2.653397 4.041816 4.832820 4.589116 2.415986 17 S 3.839138 4.908409 5.097904 4.299672 4.183562 18 O 4.300156 5.074556 4.822086 3.667772 4.968471 19 O 3.806400 4.701148 4.938679 4.360643 4.112113 6 7 8 9 10 6 H 0.000000 7 H 2.486963 0.000000 8 H 4.304728 2.480712 0.000000 9 C 3.891300 3.411511 2.162898 0.000000 10 C 5.390840 4.667997 2.718457 1.499566 0.000000 11 H 5.886587 5.212096 3.284227 2.163639 1.110211 12 H 5.902536 4.737248 2.436979 2.181680 1.109759 13 C 3.411498 3.891461 3.419304 1.409158 2.523682 14 C 4.671629 5.375448 4.653068 2.492148 2.883766 15 H 5.312677 5.895167 4.982774 2.890896 2.973091 16 H 4.729479 5.901805 5.547517 3.428455 3.974620 17 S 5.844218 6.124893 4.918614 3.013112 2.741573 18 O 6.133030 5.758645 3.969119 2.472577 1.436150 19 O 5.520633 5.877322 4.998611 3.371993 3.476615 11 12 13 14 15 11 H 0.000000 12 H 1.810566 0.000000 13 C 2.984863 3.433763 0.000000 14 C 3.142197 3.932262 1.484962 0.000000 15 H 2.822893 4.078220 2.155505 1.104909 0.000000 16 H 4.230564 5.001866 2.166979 1.103420 1.768334 17 S 3.306868 3.500668 2.682389 1.840100 2.433263 18 O 2.032090 2.007697 2.940768 2.652224 2.843550 19 O 4.323030 3.997919 3.017166 2.655391 3.578406 16 17 18 19 16 H 0.000000 17 S 2.444953 0.000000 18 O 3.638524 1.674233 0.000000 19 O 2.955976 1.458116 2.616440 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9393155 0.8020695 0.6694371 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9571228344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000459 -0.000194 -0.000363 Rot= 1.000000 0.000240 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.768769192515E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147188 0.000053115 0.000113755 2 6 -0.000208421 0.000097118 0.000280119 3 6 -0.000121337 0.000057104 0.000147268 4 6 -0.000060294 -0.000105002 -0.000110699 5 1 -0.000014348 0.000012373 0.000016391 6 1 -0.000006915 0.000033663 0.000043627 7 1 -0.000007813 0.000010358 0.000023074 8 1 -0.000001867 -0.000016944 -0.000015688 9 6 0.000025692 -0.000108204 -0.000205775 10 6 0.000071316 -0.000033298 -0.000353351 11 1 -0.000020874 -0.000023495 -0.000163534 12 1 0.000048238 -0.000116616 0.000013324 13 6 -0.000060312 -0.000105355 -0.000129087 14 6 -0.000044761 -0.000198313 -0.000169461 15 1 -0.000010123 -0.000039928 -0.000016879 16 1 -0.000006286 -0.000007322 -0.000035176 17 16 0.000236986 -0.000014328 0.000160885 18 8 -0.000001082 0.000093579 0.000542759 19 8 0.000329388 0.000411496 -0.000141554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542759 RMS 0.000148567 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.086864330 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 10.62110 # 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 -1.562187 -1.396735 0.618020 2 6 0 -2.784428 -1.086788 0.019589 3 6 0 -2.986039 0.171897 -0.558213 4 6 0 -1.961579 1.120256 -0.540837 5 1 0 -1.405881 -2.380926 1.055457 6 1 0 -3.581256 -1.829038 -0.003279 7 1 0 -3.938516 0.408550 -1.028720 8 1 0 -2.118842 2.093947 -1.003441 9 6 0 -0.731386 0.820542 0.060549 10 6 0 0.358553 1.850519 0.079668 11 1 0 0.397282 2.372317 1.059072 12 1 0 0.249253 2.600356 -0.731307 13 6 0 -0.530676 -0.445435 0.645507 14 6 0 0.795595 -0.764679 1.232322 15 1 0 0.977798 -0.199578 2.164363 16 1 0 0.904244 -1.832410 1.489031 17 16 0 2.069612 -0.290062 -0.006719 18 8 0 1.683656 1.334564 -0.119436 19 8 0 1.769850 -1.034711 -1.224060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395729 0.000000 3 C 2.423114 1.399567 0.000000 4 C 2.799591 2.421198 1.396139 0.000000 5 H 1.088308 2.155970 3.408479 3.887831 0.000000 6 H 2.156279 1.089217 2.160087 3.407441 2.481483 7 H 3.408482 2.160303 1.088392 2.157043 4.305719 8 H 3.888941 3.406856 2.155119 1.089407 4.977134 9 C 2.432554 2.802599 2.426327 1.401738 3.419675 10 C 3.811000 4.302291 3.796177 2.510244 4.687272 11 H 4.270808 4.813440 4.347909 3.113132 5.083771 12 H 4.591158 4.833435 4.049010 2.667349 5.544832 13 C 1.403475 2.425387 2.803363 2.430285 2.163369 14 C 2.517141 3.793553 4.287650 3.781413 2.736792 15 H 3.205602 4.420581 4.823112 4.207137 3.416120 16 H 2.651745 4.039989 4.831433 4.588196 2.413613 17 S 3.847725 4.919062 5.106580 4.304043 4.192729 18 O 4.305732 5.083900 4.832222 3.675765 4.972974 19 O 3.824500 4.721316 4.951539 4.362825 4.134460 6 7 8 9 10 6 H 0.000000 7 H 2.487160 0.000000 8 H 4.304508 2.480407 0.000000 9 C 3.891799 3.412027 2.163023 0.000000 10 C 5.391485 4.666112 2.714750 1.499729 0.000000 11 H 5.882919 5.197538 3.265322 2.163087 1.110408 12 H 5.901047 4.736019 2.436879 2.180923 1.109902 13 C 3.411937 3.891748 3.419029 1.408956 2.526323 14 C 4.670803 5.375927 4.654495 2.493522 2.891173 15 H 5.304600 5.893704 4.988428 2.896202 2.988698 16 H 4.727230 5.900280 5.546868 3.428410 3.980960 17 S 5.856686 6.134342 4.921392 3.013894 2.741764 18 O 6.143384 5.770019 3.977074 2.475690 1.435879 19 O 5.545774 5.891232 4.995908 3.368734 3.466413 11 12 13 14 15 11 H 0.000000 12 H 1.810903 0.000000 13 C 2.995308 3.432310 0.000000 14 C 3.166925 3.934182 1.485013 0.000000 15 H 2.858900 4.093325 2.154730 1.105096 0.000000 16 H 4.256948 5.000832 2.166616 1.103518 1.768509 17 S 3.319768 3.491884 2.685338 1.839457 2.431839 18 O 2.029919 2.008514 2.942244 2.650042 2.840345 19 O 4.324867 3.970986 3.022409 2.656295 3.578576 16 17 18 19 16 H 0.000000 17 S 2.444215 0.000000 18 O 3.636533 1.673642 0.000000 19 O 2.957442 1.458176 2.615547 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9449545 0.7993912 0.6675400 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8675033457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000441 -0.000199 -0.000398 Rot= 1.000000 0.000247 -0.000065 0.000051 Ang= 0.03 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) = -0.769548178199E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=5.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000118149 0.000047405 0.000091698 2 6 -0.000167645 0.000081353 0.000231939 3 6 -0.000097586 0.000052097 0.000126867 4 6 -0.000054710 -0.000088302 -0.000084745 5 1 -0.000011158 0.000010875 0.000013042 6 1 -0.000003300 0.000029326 0.000035772 7 1 -0.000005358 0.000009136 0.000020070 8 1 -0.000002260 -0.000014274 -0.000011990 9 6 0.000024051 -0.000084036 -0.000168922 10 6 0.000084373 -0.000021096 -0.000314630 11 1 -0.000013112 -0.000034133 -0.000169840 12 1 0.000050212 -0.000121843 0.000031180 13 6 -0.000051069 -0.000089916 -0.000107130 14 6 -0.000036581 -0.000169506 -0.000143314 15 1 -0.000008704 -0.000035903 -0.000016728 16 1 -0.000005208 -0.000003613 -0.000031090 17 16 0.000193156 -0.000016912 0.000132375 18 8 -0.000049678 0.000093898 0.000474447 19 8 0.000272729 0.000355443 -0.000109002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474447 RMS 0.000127984 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.110474739 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 10.88685 # 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 -1.567566 -1.395635 0.622163 2 6 0 -2.791882 -1.083433 0.029439 3 6 0 -2.991324 0.173581 -0.552782 4 6 0 -1.962981 1.117660 -0.544296 5 1 0 -1.412861 -2.378643 1.062867 6 1 0 -3.591946 -1.822362 0.014431 7 1 0 -3.945227 0.412224 -1.019377 8 1 0 -2.118884 2.090099 -1.010053 9 6 0 -0.730822 0.816282 0.052914 10 6 0 0.357813 1.847997 0.065306 11 1 0 0.383074 2.388294 1.035296 12 1 0 0.255272 2.582095 -0.761009 13 6 0 -0.531883 -0.448347 0.640883 14 6 0 0.794036 -0.772159 1.226137 15 1 0 0.974322 -0.213570 2.162685 16 1 0 0.901246 -1.841794 1.475841 17 16 0 2.072967 -0.290020 -0.003929 18 8 0 1.687811 1.335028 -0.104810 19 8 0 1.778303 -1.023972 -1.229076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395615 0.000000 3 C 2.422813 1.399587 0.000000 4 C 2.798862 2.420963 1.396011 0.000000 5 H 1.088328 2.155746 3.408183 3.887125 0.000000 6 H 2.156281 1.089193 2.160154 3.407262 2.481345 7 H 3.408266 2.160373 1.088390 2.156999 4.305526 8 H 3.888241 3.406579 2.154829 1.089437 4.976456 9 C 2.432439 2.803113 2.426892 1.402036 3.419463 10 C 3.812914 4.302923 3.795051 2.508204 4.689872 11 H 4.277124 4.810924 4.337454 3.100579 5.094098 12 H 4.588925 4.831775 4.047799 2.666866 5.542392 13 C 1.403689 2.425860 2.803655 2.430035 2.163385 14 C 2.516083 3.793124 4.288115 3.782458 2.734565 15 H 3.198700 4.414940 4.821825 4.210423 3.405258 16 H 2.650067 4.038117 4.830026 4.587278 2.411192 17 S 3.855886 4.929237 5.114998 4.308414 4.201357 18 O 4.310741 5.092606 4.841894 3.683568 4.976845 19 O 3.841882 4.740674 4.963955 4.364941 4.155919 6 7 8 9 10 6 H 0.000000 7 H 2.487356 0.000000 8 H 4.304280 2.480097 0.000000 9 C 3.892294 3.412547 2.163152 0.000000 10 C 5.392097 4.664133 2.710911 1.499904 0.000000 11 H 5.879844 5.182733 3.245330 2.162651 1.110603 12 H 5.899290 4.734901 2.437355 2.180125 1.110050 13 C 3.412381 3.892039 3.418753 1.408748 2.529040 14 C 4.669903 5.376403 4.655982 2.494952 2.898798 15 H 5.296603 5.892292 4.994105 2.901593 3.004853 16 H 4.724920 5.898730 5.546227 3.428372 3.987416 17 S 5.868530 6.143528 4.924314 3.014692 2.741836 18 O 6.152980 5.780927 3.985038 2.478660 1.435609 19 O 5.569857 5.904695 4.993343 3.365374 3.455637 11 12 13 14 15 11 H 0.000000 12 H 1.811243 0.000000 13 C 3.006533 3.430523 0.000000 14 C 3.192769 3.935738 1.485071 0.000000 15 H 2.896597 4.108620 2.153986 1.105282 0.000000 16 H 4.284417 4.999157 2.166266 1.103615 1.768675 17 S 3.333031 3.482274 2.688139 1.838800 2.430450 18 O 2.027695 2.009463 2.943387 2.647732 2.837033 19 O 4.326385 3.942389 3.027383 2.657115 3.578713 16 17 18 19 16 H 0.000000 17 S 2.443492 0.000000 18 O 3.634466 1.673112 0.000000 19 O 2.958824 1.458252 2.614775 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9505277 0.7968507 0.6657209 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7836126836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000420 -0.000205 -0.000435 Rot= 1.000000 0.000256 -0.000065 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.770212865045E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093908 0.000041839 0.000073019 2 6 -0.000133447 0.000067223 0.000191086 3 6 -0.000077713 0.000047354 0.000108935 4 6 -0.000048747 -0.000073854 -0.000063393 5 1 -0.000008544 0.000009407 0.000010257 6 1 -0.000000674 0.000025217 0.000029147 7 1 -0.000003295 0.000008012 0.000017486 8 1 -0.000002451 -0.000011873 -0.000008977 9 6 0.000023442 -0.000062027 -0.000138079 10 6 0.000097245 -0.000009415 -0.000279596 11 1 -0.000005559 -0.000046108 -0.000177872 12 1 0.000052420 -0.000128400 0.000050394 13 6 -0.000042580 -0.000076302 -0.000088507 14 6 -0.000029697 -0.000144003 -0.000120286 15 1 -0.000007501 -0.000032138 -0.000016486 16 1 -0.000004262 -0.000000497 -0.000027367 17 16 0.000156131 -0.000019048 0.000108040 18 8 -0.000093511 0.000096767 0.000414242 19 8 0.000222650 0.000307847 -0.000082046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414242 RMS 0.000111350 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 112 Maximum DWI gradient std dev = 0.140996421 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 11.15259 # 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 -1.572631 -1.394564 0.626080 2 6 0 -2.798925 -1.080183 0.038909 3 6 0 -2.996438 0.175312 -0.547292 4 6 0 -1.964448 1.115240 -0.547328 5 1 0 -1.419381 -2.376456 1.069825 6 1 0 -3.601973 -1.815945 0.031317 7 1 0 -3.951751 0.415936 -1.009965 8 1 0 -2.119159 2.086535 -1.015930 9 6 0 -0.730262 0.812143 0.045527 10 6 0 0.357273 1.845356 0.050252 11 1 0 0.369092 2.405158 1.009597 12 1 0 0.261974 2.562385 -0.791970 13 6 0 -0.532993 -0.451161 0.636386 14 6 0 0.792557 -0.779610 1.220055 15 1 0 0.970982 -0.227613 2.161074 16 1 0 0.898300 -1.851111 1.462700 17 16 0 2.076196 -0.290029 -0.001130 18 8 0 1.691625 1.335402 -0.089886 19 8 0 1.786311 -1.013164 -1.233935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395494 0.000000 3 C 2.422507 1.399611 0.000000 4 C 2.798129 2.420725 1.395875 0.000000 5 H 1.088350 2.155516 3.407887 3.886415 0.000000 6 H 2.156278 1.089169 2.160224 3.407076 2.481205 7 H 3.408044 2.160443 1.088388 2.156949 4.305330 8 H 3.887537 3.406299 2.154533 1.089466 4.975776 9 C 2.432321 2.803625 2.427455 1.402341 3.419245 10 C 3.814865 4.303545 3.793875 2.506105 4.692518 11 H 4.284304 4.808968 4.326997 3.087606 5.105496 12 H 4.586293 4.829883 4.046632 2.666652 5.539438 13 C 1.403910 2.426334 2.803947 2.429785 2.163403 14 C 2.514973 3.792650 4.288574 3.783541 2.732243 15 H 3.191857 4.409384 4.820583 4.213722 3.394435 16 H 2.648371 4.036210 4.828607 4.586370 2.408731 17 S 3.863590 4.938902 5.123128 4.312762 4.209415 18 O 4.315170 5.100655 4.851079 3.691151 4.980078 19 O 3.858447 4.759098 4.975806 4.366890 4.176402 6 7 8 9 10 6 H 0.000000 7 H 2.487550 0.000000 8 H 4.304047 2.479784 0.000000 9 C 3.892785 3.413068 2.163285 0.000000 10 C 5.392691 4.662080 2.706960 1.500095 0.000000 11 H 5.877423 5.167719 3.224232 2.162338 1.110793 12 H 5.897259 4.733946 2.438521 2.179284 1.110202 13 C 3.412826 3.892330 3.418475 1.408534 2.531821 14 C 4.668938 5.376874 4.657522 2.496432 2.906606 15 H 5.288722 5.890920 4.999761 2.907037 3.021491 16 H 4.722558 5.897166 5.545605 3.428341 3.993945 17 S 5.879717 6.152420 4.927360 3.015488 2.741752 18 O 6.161807 5.791343 3.992973 2.481466 1.435335 19 O 5.592757 5.917588 4.990828 3.361832 3.444187 11 12 13 14 15 11 H 0.000000 12 H 1.811584 0.000000 13 C 3.018543 3.428357 0.000000 14 C 3.219684 3.936838 1.485137 0.000000 15 H 2.935925 4.123984 2.153274 1.105466 0.000000 16 H 4.312910 4.996739 2.165931 1.103709 1.768830 17 S 3.346611 3.471756 2.690773 1.838127 2.429099 18 O 2.025422 2.010550 2.944182 2.645287 2.833578 19 O 4.327456 3.911967 3.032016 2.657848 3.578818 16 17 18 19 16 H 0.000000 17 S 2.442788 0.000000 18 O 3.632321 1.672662 0.000000 19 O 2.960162 1.458343 2.614111 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9560281 0.7944592 0.6639914 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7063277335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000397 -0.000211 -0.000472 Rot= 1.000000 0.000266 -0.000064 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.770781524246E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074531 0.000036813 0.000058156 2 6 -0.000105988 0.000055364 0.000157720 3 6 -0.000061659 0.000042950 0.000093524 4 6 -0.000042591 -0.000061732 -0.000046605 5 1 -0.000006513 0.000008075 0.000008060 6 1 0.000001056 0.000021512 0.000023772 7 1 -0.000001633 0.000007005 0.000015282 8 1 -0.000002450 -0.000009813 -0.000006639 9 6 0.000023656 -0.000042397 -0.000113155 10 6 0.000109276 0.000001358 -0.000248477 11 1 0.000001753 -0.000059199 -0.000186984 12 1 0.000054618 -0.000135700 0.000070556 13 6 -0.000035175 -0.000064824 -0.000073137 14 6 -0.000024116 -0.000122496 -0.000100879 15 1 -0.000006528 -0.000028794 -0.000016206 16 1 -0.000003459 0.000001992 -0.000024101 17 16 0.000126081 -0.000020340 0.000087893 18 8 -0.000132568 0.000101546 0.000361851 19 8 0.000180772 0.000268681 -0.000060632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361851 RMS 0.000098823 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 19 Maximum DWI gradient std dev = 0.178191551 at pt 186 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 11.41833 # 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 -1.577385 -1.393530 0.629780 2 6 0 -2.805558 -1.077046 0.047991 3 6 0 -3.001362 0.177081 -0.541766 4 6 0 -1.965958 1.113000 -0.549947 5 1 0 -1.425457 -2.374370 1.076350 6 1 0 -3.611350 -1.809804 0.047366 7 1 0 -3.958062 0.419674 -1.000525 8 1 0 -2.119628 2.083259 -1.021096 9 6 0 -0.729702 0.808129 0.038398 10 6 0 0.356966 1.842559 0.034543 11 1 0 0.355423 2.422782 0.981963 12 1 0 0.269398 2.541170 -0.824039 13 6 0 -0.534008 -0.453878 0.632031 14 6 0 0.791161 -0.787012 1.214098 15 1 0 0.967780 -0.241656 2.159535 16 1 0 0.895418 -1.860332 1.449660 17 16 0 2.079294 -0.290088 0.001677 18 8 0 1.695074 1.335694 -0.074700 19 8 0 1.793835 -1.002269 -1.238643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395367 0.000000 3 C 2.422199 1.399638 0.000000 4 C 2.797398 2.420488 1.395734 0.000000 5 H 1.088373 2.155284 3.407591 3.885709 0.000000 6 H 2.156270 1.089144 2.160294 3.406887 2.481062 7 H 3.407817 2.160514 1.088387 2.156896 4.305134 8 H 3.886834 3.406021 2.154235 1.089495 4.975099 9 C 2.432201 2.804132 2.428014 1.402649 3.419023 10 C 3.816843 4.304164 3.792666 2.503968 4.695198 11 H 4.292320 4.807588 4.316587 3.074262 5.117920 12 H 4.583237 4.827761 4.045549 2.666760 5.535932 13 C 1.404133 2.426805 2.804237 2.429539 2.163422 14 C 2.513822 3.792138 4.289028 3.784654 2.729849 15 H 3.185095 4.403927 4.819383 4.217014 3.383688 16 H 2.646670 4.034282 4.827186 4.585477 2.406253 17 S 3.870840 4.948053 5.130950 4.317060 4.216923 18 O 4.319021 5.108038 4.859737 3.698460 4.982690 19 O 3.874173 4.776550 4.987025 4.368605 4.195914 6 7 8 9 10 6 H 0.000000 7 H 2.487741 0.000000 8 H 4.303811 2.479472 0.000000 9 C 3.893270 3.413585 2.163418 0.000000 10 C 5.393278 4.659981 2.702929 1.500302 0.000000 11 H 5.875673 5.152557 3.202092 2.162155 1.110975 12 H 5.894957 4.733213 2.440483 2.178401 1.110355 13 C 3.413269 3.892618 3.418199 1.408317 2.534649 14 C 4.667919 5.377337 4.659103 2.497953 2.914536 15 H 5.280982 5.889588 5.005370 2.912510 3.038525 16 H 4.720163 5.895599 5.545002 3.428317 4.000486 17 S 5.890251 6.160993 4.930496 3.016271 2.741473 18 O 6.169861 5.801223 4.000809 2.484080 1.435054 19 O 5.614442 5.929834 4.988287 3.358067 3.432002 11 12 13 14 15 11 H 0.000000 12 H 1.811921 0.000000 13 C 3.031288 3.425772 0.000000 14 C 3.247542 3.937390 1.485211 0.000000 15 H 2.976724 4.139272 2.152597 1.105648 0.000000 16 H 4.342280 4.993479 2.165615 1.103800 1.768975 17 S 3.360409 3.460282 2.693236 1.837441 2.427789 18 O 2.023107 2.011774 2.944629 2.642715 2.829981 19 O 4.327943 3.879661 3.036281 2.658502 3.578898 16 17 18 19 16 H 0.000000 17 S 2.442107 0.000000 18 O 3.630111 1.672311 0.000000 19 O 2.961486 1.458453 2.613539 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9614530 0.7922197 0.6623589 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6361609489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000372 -0.000219 -0.000508 Rot= 1.000000 0.000275 -0.000063 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.771272489831E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.05D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059950 0.000032510 0.000046940 2 6 -0.000084880 0.000045944 0.000131740 3 6 -0.000049225 0.000039248 0.000080783 4 6 -0.000036846 -0.000051934 -0.000033991 5 1 -0.000005023 0.000006950 0.000006419 6 1 0.000002048 0.000018357 0.000019596 7 1 -0.000000387 0.000006146 0.000013456 8 1 -0.000002310 -0.000008126 -0.000004895 9 6 0.000024542 -0.000025572 -0.000093831 10 6 0.000119798 0.000010857 -0.000221864 11 1 0.000008728 -0.000072896 -0.000196217 12 1 0.000056524 -0.000142919 0.000090815 13 6 -0.000028974 -0.000055412 -0.000060985 14 6 -0.000019780 -0.000105324 -0.000085410 15 1 -0.000005767 -0.000025989 -0.000015941 16 1 -0.000002815 0.000003887 -0.000021428 17 16 0.000102792 -0.000020821 0.000071897 18 8 -0.000166470 0.000107327 0.000317033 19 8 0.000147994 0.000237765 -0.000044118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317033 RMS 0.000090227 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000132 at pt 23 Maximum DWI gradient std dev = 0.219998760 at pt 276 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 11.68407 # 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 -1.581858 -1.392528 0.633290 2 6 0 -2.811809 -1.074012 0.056702 3 6 0 -3.006092 0.178889 -0.536225 4 6 0 -1.967487 1.110937 -0.552183 5 1 0 -1.431139 -2.372381 1.082487 6 1 0 -3.620130 -1.803918 0.062621 7 1 0 -3.964146 0.423437 -0.991098 8 1 0 -2.120244 2.080266 -1.025601 9 6 0 -0.729140 0.804235 0.031529 10 6 0 0.356907 1.839561 0.018257 11 1 0 0.342160 2.440958 0.952469 12 1 0 0.277548 2.518459 -0.856970 13 6 0 -0.534935 -0.456506 0.627822 14 6 0 0.789844 -0.794360 1.208266 15 1 0 0.964707 -0.255688 2.158063 16 1 0 0.892606 -1.869448 1.436722 17 16 0 2.082272 -0.290184 0.004493 18 8 0 1.698124 1.335914 -0.059325 19 8 0 1.800906 -0.991277 -1.243208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395236 0.000000 3 C 2.421892 1.399667 0.000000 4 C 2.796675 2.420252 1.395590 0.000000 5 H 1.088396 2.155051 3.407298 3.885012 0.000000 6 H 2.156259 1.089119 2.160365 3.406698 2.480919 7 H 3.407589 2.160583 1.088385 2.156839 4.304936 8 H 3.886139 3.405747 2.153939 1.089522 4.974431 9 C 2.432080 2.804631 2.428562 1.402957 3.418801 10 C 3.818832 4.304781 3.791444 2.501820 4.697887 11 H 4.301085 4.806758 4.306270 3.060621 5.131249 12 H 4.579748 4.825429 4.044596 2.667245 5.531855 13 C 1.404356 2.427271 2.804523 2.429298 2.163442 14 C 2.512644 3.791597 4.289475 3.785790 2.727405 15 H 3.178417 4.398573 4.818225 4.220291 3.373030 16 H 2.644982 4.032352 4.825770 4.584601 2.403791 17 S 3.877680 4.956726 5.138469 4.321293 4.223940 18 O 4.322313 5.114752 4.867832 3.705431 4.984724 19 O 3.889131 4.793094 4.997634 4.370080 4.214548 6 7 8 9 10 6 H 0.000000 7 H 2.487927 0.000000 8 H 4.303576 2.479163 0.000000 9 C 3.893745 3.414094 2.163550 0.000000 10 C 5.393860 4.657865 2.698862 1.500525 0.000000 11 H 5.874567 5.137326 3.179039 2.162099 1.111146 12 H 5.892408 4.732766 2.443329 2.177479 1.110506 13 C 3.413707 3.892903 3.417927 1.408101 2.537493 14 C 4.666860 5.377793 4.660713 2.499506 2.922515 15 H 5.273388 5.888296 5.010920 2.917996 3.055856 16 H 4.717757 5.894037 5.544416 3.428296 4.006965 17 S 5.900182 6.169249 4.933687 3.017039 2.740965 18 O 6.177154 5.810518 4.008451 2.486473 1.434761 19 O 5.634998 5.941448 4.985694 3.354095 3.419074 11 12 13 14 15 11 H 0.000000 12 H 1.812250 0.000000 13 C 3.044665 3.422740 0.000000 14 C 3.276146 3.937311 1.485295 0.000000 15 H 3.018761 4.154336 2.151951 1.105829 0.000000 16 H 4.372310 4.989294 2.165318 1.103888 1.769111 17 S 3.374283 3.447844 2.695547 1.836745 2.426522 18 O 2.020763 2.013129 2.944739 2.640042 2.826288 19 O 4.327721 3.845523 3.040211 2.659087 3.578961 16 17 18 19 16 H 0.000000 17 S 2.441447 0.000000 18 O 3.627860 1.672076 0.000000 19 O 2.962806 1.458579 2.613037 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9668079 0.7901244 0.6608226 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5730947174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000346 -0.000228 -0.000541 Rot= 1.000000 0.000283 -0.000062 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.771703476909E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049444 0.000029089 0.000038913 2 6 -0.000069590 0.000039066 0.000112449 3 6 -0.000040235 0.000036284 0.000070975 4 6 -0.000031775 -0.000044196 -0.000024753 5 1 -0.000003994 0.000006051 0.000005247 6 1 0.000002500 0.000015824 0.000016508 7 1 0.000000467 0.000005469 0.000012029 8 1 -0.000002099 -0.000006799 -0.000003634 9 6 0.000025656 -0.000011615 -0.000079809 10 6 0.000128254 0.000018693 -0.000200475 11 1 0.000015224 -0.000086486 -0.000204559 12 1 0.000057876 -0.000149199 0.000110108 13 6 -0.000024086 -0.000048244 -0.000051853 14 6 -0.000016566 -0.000092491 -0.000073859 15 1 -0.000005215 -0.000023811 -0.000015780 16 1 -0.000002333 0.000005297 -0.000019406 17 16 0.000085731 -0.000020616 0.000060050 18 8 -0.000194686 0.000113106 0.000279586 19 8 0.000124317 0.000214576 -0.000031737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279586 RMS 0.000084971 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 25 Maximum DWI gradient std dev = 0.262486362 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 11.94982 # 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 -1.586095 -1.391555 0.636636 2 6 0 -2.817730 -1.071054 0.065084 3 6 0 -3.010644 0.180747 -0.530676 4 6 0 -1.969023 1.109048 -0.554068 5 1 0 -1.436498 -2.370479 1.088284 6 1 0 -3.628397 -1.798240 0.077168 7 1 0 -3.970015 0.427242 -0.981702 8 1 0 -2.120968 2.077545 -1.029508 9 6 0 -0.728586 0.800450 0.024912 10 6 0 0.357101 1.836319 0.001495 11 1 0 0.329389 2.459431 0.921256 12 1 0 0.286395 2.494314 -0.890464 13 6 0 -0.535794 -0.459063 0.623746 14 6 0 0.788599 -0.801662 1.202533 15 1 0 0.961742 -0.269734 2.156646 16 1 0 0.889865 -1.878475 1.423841 17 16 0 2.085149 -0.290301 0.007323 18 8 0 1.700736 1.336073 -0.043861 19 8 0 1.807628 -0.980195 -1.247627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395104 0.000000 3 C 2.421589 1.399698 0.000000 4 C 2.795967 2.420021 1.395445 0.000000 5 H 1.088419 2.154819 3.407011 3.884329 0.000000 6 H 2.156246 1.089095 2.160436 3.406510 2.480773 7 H 3.407362 2.160651 1.088383 2.156780 4.304741 8 H 3.885458 3.405479 2.153648 1.089549 4.973777 9 C 2.431957 2.805114 2.429095 1.403259 3.418580 10 C 3.820810 4.305394 3.790229 2.499686 4.700559 11 H 4.310474 4.806424 4.296083 3.046771 5.145317 12 H 4.575831 4.822915 4.043823 2.668151 5.527206 13 C 1.404579 2.427729 2.804805 2.429067 2.163463 14 C 2.511450 3.791038 4.289917 3.786943 2.724939 15 H 3.171811 4.393307 4.817103 4.223552 3.362451 16 H 2.643323 4.030435 4.824365 4.583738 2.401381 17 S 3.884177 4.964991 5.145721 4.325466 4.230557 18 O 4.325077 5.120807 4.875333 3.712005 4.986233 19 O 3.903463 4.808888 5.007750 4.371391 4.232461 6 7 8 9 10 6 H 0.000000 7 H 2.488107 0.000000 8 H 4.303346 2.478864 0.000000 9 C 3.894204 3.414590 2.163678 0.000000 10 C 5.394437 4.655762 2.694807 1.500763 0.000000 11 H 5.874038 5.122101 3.155244 2.162166 1.111304 12 H 5.889645 4.732667 2.447125 2.176528 1.110652 13 C 3.414138 3.893184 3.417661 1.407886 2.540322 14 C 4.665776 5.378243 4.662340 2.501080 2.930465 15 H 5.265922 5.887039 5.016412 2.923489 3.073390 16 H 4.715364 5.892487 5.543837 3.428268 4.013302 17 S 5.909600 6.177221 4.936916 3.017806 2.740200 18 O 6.183707 5.819187 4.015806 2.488619 1.434453 19 O 5.654613 5.952542 4.983093 3.349990 3.405450 11 12 13 14 15 11 H 0.000000 12 H 1.812566 0.000000 13 C 3.058539 3.419248 0.000000 14 C 3.305256 3.936534 1.485390 0.000000 15 H 3.061764 4.169045 2.151334 1.106010 0.000000 16 H 4.402744 4.984121 2.165037 1.103973 1.769241 17 S 3.388067 3.434475 2.697740 1.836045 2.425295 18 O 2.018409 2.014601 2.944534 2.637310 2.822581 19 O 4.326693 3.809715 3.043886 2.659620 3.579016 16 17 18 19 16 H 0.000000 17 S 2.440804 0.000000 18 O 3.625601 1.671971 0.000000 19 O 2.964109 1.458722 2.612581 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9721088 0.7881553 0.6593727 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5165584922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000322 -0.000240 -0.000569 Rot= 1.000000 0.000290 -0.000062 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.772090929879E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042424 0.000026496 0.000033371 2 6 -0.000059134 0.000034406 0.000099021 3 6 -0.000034273 0.000034324 0.000064130 4 6 -0.000027764 -0.000038248 -0.000018041 5 1 -0.000003332 0.000005359 0.000004440 6 1 0.000002592 0.000013902 0.000014350 7 1 0.000000995 0.000004988 0.000011018 8 1 -0.000001880 -0.000005780 -0.000002732 9 6 0.000026760 -0.000000597 -0.000070468 10 6 0.000134371 0.000024555 -0.000184830 11 1 0.000021099 -0.000099271 -0.000211240 12 1 0.000058517 -0.000153913 0.000127461 13 6 -0.000020409 -0.000043081 -0.000045498 14 6 -0.000014302 -0.000083717 -0.000065926 15 1 -0.000004863 -0.000022294 -0.000015806 16 1 -0.000002005 0.000006355 -0.000018028 17 16 0.000074103 -0.000019878 0.000052263 18 8 -0.000216984 0.000118057 0.000249227 19 8 0.000108935 0.000198336 -0.000022712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249227 RMS 0.000082194 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000164 at pt 27 Maximum DWI gradient std dev = 0.301002290 at pt 359 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 12.21556 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001396 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.469967 -1.393670 0.560487 2 6 0 -2.556602 -1.162941 -0.211400 3 6 0 -2.820332 0.158505 -0.747886 4 6 0 -1.980060 1.183229 -0.479071 5 1 0 -1.256302 -2.385553 0.957875 6 1 0 -3.260919 -1.957601 -0.457763 7 1 0 -3.703090 0.286541 -1.370662 8 1 0 -2.154141 2.181318 -0.882258 9 6 0 -0.805917 1.011825 0.374712 10 6 0 0.070913 2.040125 0.556291 11 1 0 0.847728 2.051268 1.313004 12 1 0 -0.006721 2.972501 0.010792 13 6 0 -0.531182 -0.326035 0.903979 14 6 0 0.625507 -0.610826 1.579795 15 1 0 1.205265 0.141007 2.102336 16 1 0 0.860595 -1.616545 1.903897 17 16 0 2.028517 -0.271034 -0.276193 18 8 0 1.741563 1.136394 -0.436824 19 8 0 1.777168 -1.375411 -1.139779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352709 0.000000 3 C 2.438150 1.450376 0.000000 4 C 2.825117 2.430754 1.352176 0.000000 5 H 1.089680 2.133721 3.439192 3.914696 0.000000 6 H 2.135968 1.090065 2.180870 3.392031 2.491116 7 H 3.396952 2.181586 1.087890 2.137246 4.306848 8 H 3.915373 3.434544 2.133926 1.090433 5.004849 9 C 2.502375 2.852724 2.458912 1.461826 3.476364 10 C 3.763678 4.213409 3.687908 2.452087 4.637822 11 H 4.219666 4.923861 4.613511 3.458526 4.923255 12 H 4.637532 4.863450 4.050996 2.708417 5.582756 13 C 1.462583 2.459026 2.864201 2.507978 2.184106 14 C 2.458219 3.693106 4.228921 3.774459 2.660385 15 H 3.448101 4.604922 4.932495 4.230388 3.708451 16 H 2.699248 4.044438 4.871548 4.646137 2.442864 17 S 3.768254 4.671512 4.890638 4.269043 4.096847 18 O 4.208298 4.879752 4.675886 3.722157 4.830785 19 O 3.665396 4.437184 4.862457 4.593467 3.823936 6 7 8 9 10 6 H 0.000000 7 H 2.462737 0.000000 8 H 4.305323 2.495589 0.000000 9 C 3.941769 3.459187 2.182978 0.000000 10 C 5.302001 4.585990 2.653342 1.363525 0.000000 11 H 6.007297 5.570123 3.721196 2.166881 1.084518 12 H 5.925813 4.773462 2.456607 2.148349 1.083016 13 C 3.459453 3.950980 3.480152 1.464744 2.466195 14 C 4.590180 5.314811 4.645881 2.476731 2.895284 15 H 5.559232 6.014553 4.935208 2.790674 2.698825 16 H 4.762418 5.930573 5.592410 3.467564 3.976289 17 S 5.554783 5.861747 4.886304 3.178588 3.141130 18 O 5.882012 5.589146 4.057928 2.676521 2.143380 19 O 5.117266 5.731372 5.307714 3.829479 4.177780 11 12 13 14 15 11 H 0.000000 12 H 1.809561 0.000000 13 C 2.778536 3.457338 0.000000 14 C 2.684642 3.962539 1.369584 0.000000 15 H 2.097611 3.723013 2.160888 1.083708 0.000000 16 H 3.715127 5.039388 2.145296 1.082488 1.801990 17 S 3.051704 3.839931 2.819201 2.351295 2.550475 18 O 2.167449 2.574519 3.016922 2.892250 2.779522 19 O 4.315337 4.838431 3.256781 3.050737 3.624625 16 17 18 19 16 H 0.000000 17 S 2.815535 0.000000 18 O 3.719375 1.445336 0.000000 19 O 3.187823 1.424292 2.608558 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6488029 0.8074308 0.6867818 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7008529284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= 0.012939 0.005900 0.008280 Rot= 0.999984 -0.005557 -0.000730 0.000334 Ang= -0.64 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) = -0.553378078325E-02 A.U. after 18 cycles NFock= 17 Conv=0.82D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.12D-06 Max=8.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.01D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=4.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067293 -0.000029700 0.000019378 2 6 -0.000053907 -0.000010454 -0.000114337 3 6 -0.000067060 -0.000150875 -0.000078383 4 6 -0.000111543 0.000092000 0.000049994 5 1 0.000002077 -0.000007796 -0.000010775 6 1 0.000004834 -0.000004850 -0.000012948 7 1 0.000004515 -0.000016363 -0.000018493 8 1 -0.000020046 -0.000000561 -0.000010563 9 6 -0.000473437 -0.000026264 0.000170385 10 6 -0.000856287 0.000845544 0.000965432 11 1 -0.000148700 0.000060374 -0.000107733 12 1 -0.000209818 0.000093551 0.000214374 13 6 -0.000369364 0.000125789 0.000071906 14 6 -0.000603943 0.000084874 0.001217497 15 1 -0.000074151 -0.000051116 -0.000000073 16 1 -0.000091438 0.000010119 0.000138916 17 16 0.001148105 -0.000579343 -0.001537678 18 8 0.001647629 -0.000064018 -0.000832751 19 8 0.000205243 -0.000370910 -0.000124149 ------------------------------------------------------------------- Cartesian Forces: Max 0.001647629 RMS 0.000468734 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 = 0.000003939 at pt 19 Maximum DWI gradient std dev = 0.082955717 at pt 18 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 0.26570 # 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 -1.470630 -1.394433 0.559764 2 6 0 -2.556259 -1.164184 -0.212079 3 6 0 -2.820770 0.158243 -0.749047 4 6 0 -1.983107 1.183571 -0.479208 5 1 0 -1.256046 -2.386374 0.956675 6 1 0 -3.260237 -1.958677 -0.459732 7 1 0 -3.702816 0.284334 -1.373341 8 1 0 -2.157426 2.181461 -0.882902 9 6 0 -0.808544 1.015329 0.377319 10 6 0 0.055147 2.048548 0.567872 11 1 0 0.847786 2.052765 1.307400 12 1 0 -0.031559 2.986451 0.033725 13 6 0 -0.532223 -0.325717 0.907171 14 6 0 0.614157 -0.609604 1.593782 15 1 0 1.204643 0.143521 2.101574 16 1 0 0.850615 -1.614302 1.919340 17 16 0 2.033671 -0.272261 -0.283492 18 8 0 1.757616 1.132562 -0.444138 19 8 0 1.779124 -1.378807 -1.140991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351794 0.000000 3 C 2.438578 1.451590 0.000000 4 C 2.826340 2.431423 1.351218 0.000000 5 H 1.089739 2.133140 3.439901 3.915978 0.000000 6 H 2.135518 1.090017 2.181326 3.391926 2.491167 7 H 3.396735 2.182046 1.087956 2.136703 4.306778 8 H 3.916630 3.435464 2.133390 1.090477 5.006161 9 C 2.505712 2.855201 2.460152 1.463401 3.479582 10 C 3.765924 4.213006 3.684892 2.449294 4.641006 11 H 4.221041 4.923932 4.612645 3.458529 4.924944 12 H 4.641098 4.864391 4.048604 2.705922 5.587348 13 C 1.464054 2.460177 2.866134 2.510988 2.184646 14 C 2.455909 3.690560 4.228139 3.776049 2.657156 15 H 3.449574 4.605156 4.932565 4.231298 3.710277 16 H 2.699068 4.043803 4.872502 4.648775 2.441484 17 S 3.774981 4.676333 4.895680 4.276946 4.102405 18 O 4.220793 4.892689 4.690830 3.741235 4.840180 19 O 3.667931 4.438974 4.865713 4.599796 3.824611 6 7 8 9 10 6 H 0.000000 7 H 2.462043 0.000000 8 H 4.305346 2.495566 0.000000 9 C 3.944130 3.460632 2.183461 0.000000 10 C 5.301472 4.582908 2.649130 1.360080 0.000000 11 H 6.007519 5.569713 3.720925 2.164430 1.084065 12 H 5.926395 4.770681 2.451025 2.146413 1.082817 13 C 3.460787 3.952918 3.483043 1.468162 2.469264 14 C 4.587794 5.314057 4.648191 2.478764 2.903577 15 H 5.560097 6.014816 4.935970 2.790345 2.702353 16 H 4.762109 5.931299 5.595417 3.470677 3.984433 17 S 5.558824 5.865566 4.893398 3.189475 3.166313 18 O 5.893628 5.603501 4.076794 2.696982 2.182108 19 O 5.118156 5.733384 5.313995 3.838382 4.199889 11 12 13 14 15 11 H 0.000000 12 H 1.807558 0.000000 13 C 2.778810 3.461796 0.000000 14 C 2.687900 3.972700 1.366094 0.000000 15 H 2.098397 3.726452 2.159510 1.083385 0.000000 16 H 3.717776 5.049823 2.144103 1.082274 1.802356 17 S 3.056633 3.871048 2.829196 2.377599 2.559043 18 O 2.177716 2.620383 3.032487 2.914749 2.786509 19 O 4.317139 4.869703 3.262865 3.070473 3.627911 16 17 18 19 16 H 0.000000 17 S 2.837810 0.000000 18 O 3.735497 1.440674 0.000000 19 O 3.206745 1.422864 2.606346 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6396538 0.8037995 0.6844671 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3077680985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000392 0.000183 0.000273 Rot= 1.000000 -0.000031 0.000033 -0.000053 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) = -0.585004942826E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.42D-05 Max=6.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.49D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.62D-07 Max=5.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.25D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001660 -0.000062244 -0.000033475 2 6 -0.000010498 -0.000095319 -0.000141743 3 6 -0.000083697 -0.000130744 -0.000138341 4 6 -0.000305824 0.000087079 0.000048265 5 1 0.000003466 -0.000008987 -0.000014265 6 1 0.000008861 -0.000010941 -0.000022825 7 1 0.000005658 -0.000024823 -0.000028780 8 1 -0.000035777 0.000000264 -0.000007873 9 6 -0.000531387 0.000215953 0.000315459 10 6 -0.001665023 0.001152868 0.001447154 11 1 -0.000111488 0.000058886 -0.000098057 12 1 -0.000287855 0.000114869 0.000298007 13 6 -0.000346484 0.000138881 0.000272987 14 6 -0.001196910 0.000186420 0.001783460 15 1 -0.000063236 -0.000022758 0.000004302 16 1 -0.000125942 0.000025146 0.000191677 17 16 0.001769912 -0.000640757 -0.002445538 18 8 0.002646869 -0.000392643 -0.001228042 19 8 0.000331015 -0.000591148 -0.000202370 ------------------------------------------------------------------- Cartesian Forces: Max 0.002646869 RMS 0.000733066 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 = 0.000001793 at pt 14 Maximum DWI gradient std dev = 0.040159766 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 0.53138 # 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 -1.471275 -1.395037 0.559106 2 6 0 -2.555924 -1.165425 -0.212958 3 6 0 -2.821310 0.157808 -0.750252 4 6 0 -1.986359 1.183938 -0.479043 5 1 0 -1.255656 -2.387048 0.955424 6 1 0 -3.259279 -1.959958 -0.462050 7 1 0 -3.702485 0.282011 -1.376257 8 1 0 -2.161066 2.181612 -0.883199 9 6 0 -0.811599 1.018661 0.380092 10 6 0 0.039835 2.056680 0.579357 11 1 0 0.846679 2.055007 1.302846 12 1 0 -0.056810 3.000121 0.057171 13 6 0 -0.533652 -0.325126 0.910319 14 6 0 0.602977 -0.607943 1.607619 15 1 0 1.203047 0.146202 2.101852 16 1 0 0.839959 -1.611541 1.935528 17 16 0 2.039000 -0.273694 -0.290933 18 8 0 1.773819 1.129166 -0.451264 19 8 0 1.781143 -1.382488 -1.142297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351025 0.000000 3 C 2.438922 1.452605 0.000000 4 C 2.827397 2.432019 1.350423 0.000000 5 H 1.089792 2.132645 3.440479 3.917086 0.000000 6 H 2.135147 1.089971 2.181699 3.391858 2.491213 7 H 3.396530 2.182415 1.088016 2.136248 4.306690 8 H 3.917712 3.436247 2.132928 1.090513 5.007290 9 C 2.508616 2.857378 2.461236 1.464749 3.482391 10 C 3.768052 4.212801 3.682354 2.446906 4.643969 11 H 4.222424 4.924079 4.611803 3.458322 4.926700 12 H 4.644358 4.865215 4.046373 2.703554 5.591572 13 C 1.465331 2.461186 2.867769 2.513555 2.185142 14 C 2.453858 3.688353 4.227490 3.777520 2.654259 15 H 3.450722 4.605277 4.932553 4.232047 3.711721 16 H 2.698743 4.043146 4.873284 4.651121 2.440004 17 S 3.781799 4.681302 4.900998 4.285276 4.107850 18 O 4.233566 4.905977 4.706181 3.760679 4.849768 19 O 3.670579 4.440826 4.869167 4.606574 3.825143 6 7 8 9 10 6 H 0.000000 7 H 2.461429 0.000000 8 H 4.305351 2.495509 0.000000 9 C 3.946202 3.461884 2.183900 0.000000 10 C 5.301139 4.580267 2.645495 1.357251 0.000000 11 H 6.007803 5.569202 3.720397 2.162262 1.083714 12 H 5.926870 4.767996 2.445843 2.144800 1.082635 13 C 3.461952 3.954560 3.485530 1.471108 2.472130 14 C 4.585684 5.313430 4.650347 2.480663 2.911128 15 H 5.560743 6.014976 4.936667 2.790061 2.705731 16 H 4.761672 5.931884 5.598158 3.473469 3.991897 17 S 5.562781 5.869530 4.901006 3.200995 3.191349 18 O 5.905496 5.618112 4.096038 2.718042 2.220171 19 O 5.118795 5.735458 5.320804 3.847791 4.221863 11 12 13 14 15 11 H 0.000000 12 H 1.805891 0.000000 13 C 2.779285 3.465907 0.000000 14 C 2.691389 3.982126 1.363136 0.000000 15 H 2.099749 3.729988 2.158246 1.083090 0.000000 16 H 3.720739 5.059628 2.143064 1.082078 1.802541 17 S 3.063430 3.902750 2.839752 2.403827 2.569153 18 O 2.189446 2.666492 3.048491 2.937247 2.794709 19 O 4.320685 4.901434 3.269484 3.090313 3.632573 16 17 18 19 16 H 0.000000 17 S 2.860885 0.000000 18 O 3.752378 1.436678 0.000000 19 O 3.226654 1.421526 2.604993 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6305251 0.8000752 0.6820772 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9079908874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000425 0.000194 0.000307 Rot= 1.000000 -0.000033 0.000039 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.627553127089E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.41D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.90D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.03D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033930 -0.000057332 -0.000050366 2 6 0.000008019 -0.000140872 -0.000187848 3 6 -0.000109695 -0.000149144 -0.000177847 4 6 -0.000442306 0.000090051 0.000092966 5 1 0.000005876 -0.000007858 -0.000017058 6 1 0.000014631 -0.000016768 -0.000032508 7 1 0.000006969 -0.000031042 -0.000037544 8 1 -0.000049045 0.000000980 -0.000002204 9 6 -0.000631344 0.000320477 0.000415253 10 6 -0.002029037 0.001285397 0.001704025 11 1 -0.000110410 0.000064960 -0.000081921 12 1 -0.000332742 0.000126382 0.000346397 13 6 -0.000400692 0.000182815 0.000373643 14 6 -0.001492813 0.000302586 0.002087006 15 1 -0.000070920 -0.000003560 0.000018838 16 1 -0.000153132 0.000040025 0.000229926 17 16 0.002189375 -0.000766419 -0.003006197 18 8 0.003218936 -0.000469376 -0.001406513 19 8 0.000412261 -0.000771301 -0.000268046 ------------------------------------------------------------------- Cartesian Forces: Max 0.003218936 RMS 0.000887250 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 = 0.000001226 at pt 14 Maximum DWI gradient std dev = 0.022624357 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 0.79709 # 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 -1.471923 -1.395462 0.558519 2 6 0 -2.555576 -1.166699 -0.214091 3 6 0 -2.821986 0.157186 -0.751513 4 6 0 -1.989919 1.184339 -0.478506 5 1 0 -1.255126 -2.387543 0.954145 6 1 0 -3.257960 -1.961512 -0.464835 7 1 0 -3.702129 0.279542 -1.379425 8 1 0 -2.165234 2.181809 -0.882976 9 6 0 -0.815145 1.021858 0.383063 10 6 0 0.025053 2.064412 0.590707 11 1 0 0.844352 2.057805 1.299557 12 1 0 -0.081968 3.013252 0.080794 13 6 0 -0.535526 -0.324226 0.913478 14 6 0 0.591948 -0.605709 1.621278 15 1 0 1.200396 0.149304 2.103146 16 1 0 0.828726 -1.608095 1.952417 17 16 0 2.044540 -0.275337 -0.298564 18 8 0 1.790201 1.126192 -0.458095 19 8 0 1.783250 -1.386484 -1.143725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350394 0.000000 3 C 2.439174 1.453433 0.000000 4 C 2.828270 2.432541 1.349781 0.000000 5 H 1.089837 2.132230 3.440924 3.918003 0.000000 6 H 2.134852 1.089928 2.182003 3.391826 2.491254 7 H 3.396334 2.182704 1.088070 2.135878 4.306589 8 H 3.918604 3.436899 2.132535 1.090541 5.008222 9 C 2.511091 2.859278 2.462180 1.465877 3.484785 10 C 3.769974 4.212769 3.680312 2.444966 4.646595 11 H 4.223662 4.924232 4.610995 3.457969 4.928309 12 H 4.647252 4.865971 4.044446 2.701485 5.595321 13 C 1.466419 2.462067 2.869120 2.515680 2.185579 14 C 2.452087 3.686488 4.226948 3.778809 2.651732 15 H 3.451588 4.605298 4.932412 4.232533 3.712867 16 H 2.698361 4.042535 4.873926 4.653153 2.438551 17 S 3.788770 4.686440 4.906659 4.294170 4.113209 18 O 4.246610 4.919620 4.722005 3.780622 4.859503 19 O 3.673400 4.442740 4.872878 4.613941 3.825560 6 7 8 9 10 6 H 0.000000 7 H 2.460911 0.000000 8 H 4.305345 2.495422 0.000000 9 C 3.948008 3.462957 2.184281 0.000000 10 C 5.300981 4.578107 2.642514 1.354979 0.000000 11 H 6.008073 5.568631 3.719736 2.160342 1.083404 12 H 5.927302 4.765604 2.441341 2.143494 1.082479 13 C 3.462961 3.955921 3.487608 1.473590 2.474675 14 C 4.583869 5.312907 4.652268 2.482350 2.917703 15 H 5.561205 6.014982 4.937151 2.789702 2.708605 16 H 4.761199 5.932368 5.600592 3.475894 3.998431 17 S 5.566626 5.873700 4.909308 3.213274 3.216140 18 O 5.917591 5.633059 4.115862 2.739755 2.257430 19 O 5.119116 5.737646 5.328343 3.857830 4.243607 11 12 13 14 15 11 H 0.000000 12 H 1.804531 0.000000 13 C 2.779782 3.469558 0.000000 14 C 2.694720 3.990505 1.360665 0.000000 15 H 2.101166 3.733170 2.157073 1.082797 0.000000 16 H 3.723612 5.068449 2.142171 1.081894 1.802583 17 S 3.072132 3.934560 2.850995 2.430012 2.580912 18 O 2.202697 2.712270 3.064951 2.959574 2.803950 19 O 4.326001 4.933170 3.276766 3.110314 3.638754 16 17 18 19 16 H 0.000000 17 S 2.884677 0.000000 18 O 3.769791 1.433326 0.000000 19 O 3.247511 1.420288 2.604550 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6214621 0.7962420 0.6796039 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5020515497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000453 0.000205 0.000339 Rot= 1.000000 -0.000033 0.000045 -0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.675642293805E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.67D-08 Max=9.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.73D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054740 -0.000038182 -0.000054407 2 6 0.000025644 -0.000170472 -0.000232397 3 6 -0.000133414 -0.000166442 -0.000200763 4 6 -0.000545966 0.000091402 0.000148237 5 1 0.000008115 -0.000005453 -0.000018085 6 1 0.000020858 -0.000021695 -0.000041107 7 1 0.000007457 -0.000034801 -0.000042961 8 1 -0.000060144 0.000002022 0.000005868 9 6 -0.000710924 0.000375206 0.000482745 10 6 -0.002162576 0.001290977 0.001794246 11 1 -0.000110082 0.000068450 -0.000058777 12 1 -0.000345143 0.000122649 0.000362520 13 6 -0.000451627 0.000225915 0.000434893 14 6 -0.001622939 0.000414148 0.002184442 15 1 -0.000078496 0.000013592 0.000033483 16 1 -0.000167092 0.000053468 0.000247773 17 16 0.002421719 -0.000855571 -0.003293705 18 8 0.003498845 -0.000481566 -0.001437733 19 8 0.000460506 -0.000883646 -0.000314274 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498845 RMS 0.000959182 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 = 0.000000840 at pt 33 Maximum DWI gradient std dev = 0.015896668 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.06281 # 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 -1.472579 -1.395718 0.558001 2 6 0 -2.555177 -1.168021 -0.215491 3 6 0 -2.822802 0.156402 -0.752822 4 6 0 -1.993832 1.184781 -0.477595 5 1 0 -1.254467 -2.387853 0.952871 6 1 0 -3.256238 -1.963344 -0.468130 7 1 0 -3.701790 0.276935 -1.382787 8 1 0 -2.170004 2.182088 -0.882154 9 6 0 -0.819178 1.024968 0.386247 10 6 0 0.010741 2.071733 0.601891 11 1 0 0.840930 2.060997 1.297488 12 1 0 -0.106664 3.025668 0.104214 13 6 0 -0.537820 -0.323024 0.916697 14 6 0 0.581075 -0.602895 1.634682 15 1 0 1.196807 0.152908 2.105296 16 1 0 0.817154 -1.603968 1.969706 17 16 0 2.050271 -0.277170 -0.306348 18 8 0 1.806784 1.123514 -0.464616 19 8 0 1.785449 -1.390729 -1.145281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349872 0.000000 3 C 2.439352 1.454112 0.000000 4 C 2.828983 2.432999 1.349262 0.000000 5 H 1.089875 2.131880 3.441265 3.918752 0.000000 6 H 2.134615 1.089886 2.182255 3.391821 2.491293 7 H 3.396146 2.182933 1.088119 2.135575 4.306482 8 H 3.919330 3.437445 2.132200 1.090562 5.008981 9 C 2.513196 2.860941 2.463006 1.466825 3.486817 10 C 3.771655 4.212844 3.678683 2.443417 4.648855 11 H 4.224694 4.924348 4.610227 3.457535 4.929677 12 H 4.649764 4.866668 4.042847 2.699772 5.598561 13 C 1.467348 2.462844 2.870242 2.517439 2.185958 14 C 2.450572 3.684913 4.226475 3.779901 2.649557 15 H 3.452244 4.605246 4.932151 4.232761 3.713798 16 H 2.697991 4.041998 4.874458 4.654895 2.437220 17 S 3.795882 4.691697 4.912654 4.303650 4.118484 18 O 4.259871 4.933549 4.738295 3.801132 4.869315 19 O 3.676403 4.444676 4.876845 4.621907 3.825910 6 7 8 9 10 6 H 0.000000 7 H 2.460480 0.000000 8 H 4.305337 2.495318 0.000000 9 C 3.949586 3.463883 2.184605 0.000000 10 C 5.300938 4.576367 2.640117 1.353139 0.000000 11 H 6.008287 5.568039 3.719036 2.158628 1.083137 12 H 5.927701 4.763574 2.437606 2.142433 1.082339 13 C 3.463840 3.957055 3.489338 1.475677 2.476870 14 C 4.582315 5.312453 4.653927 2.483795 2.923282 15 H 5.561534 6.014845 4.937393 2.789231 2.710880 16 H 4.760747 5.932778 5.602717 3.477963 4.003998 17 S 5.570314 5.878092 4.918356 3.226297 3.240668 18 O 5.929831 5.648374 4.136395 2.762129 2.293977 19 O 5.119085 5.739974 5.336653 3.868495 4.265072 11 12 13 14 15 11 H 0.000000 12 H 1.803449 0.000000 13 C 2.780199 3.472717 0.000000 14 C 2.697692 3.997723 1.358586 0.000000 15 H 2.102380 3.735788 2.155971 1.082517 0.000000 16 H 3.726179 5.076124 2.141401 1.081722 1.802537 17 S 3.082502 3.966066 2.862894 2.456061 2.594108 18 O 2.217377 2.757362 3.081829 2.981595 2.814000 19 O 4.332856 4.964463 3.284711 3.130399 3.646308 16 17 18 19 16 H 0.000000 17 S 2.908847 0.000000 18 O 3.787407 1.430473 0.000000 19 O 3.268977 1.419138 2.604837 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6125335 0.7923109 0.6770546 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0925416597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 0.000050 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.725646420329E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.94D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.62D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066911 -0.000014075 -0.000050479 2 6 0.000043807 -0.000188647 -0.000272463 3 6 -0.000154122 -0.000179677 -0.000210413 4 6 -0.000623075 0.000092922 0.000204105 5 1 0.000009942 -0.000002615 -0.000017801 6 1 0.000027045 -0.000025567 -0.000048482 7 1 0.000007084 -0.000036698 -0.000045406 8 1 -0.000069386 0.000003333 0.000014920 9 6 -0.000771485 0.000397336 0.000525181 10 6 -0.002151237 0.001223732 0.001776389 11 1 -0.000110594 0.000069239 -0.000034936 12 1 -0.000335512 0.000111395 0.000355114 13 6 -0.000495681 0.000263966 0.000469606 14 6 -0.001640627 0.000509688 0.002147923 15 1 -0.000084666 0.000027964 0.000045433 16 1 -0.000170126 0.000064381 0.000249808 17 16 0.002518271 -0.000913838 -0.003381168 18 8 0.003582833 -0.000465439 -0.001380996 19 8 0.000484439 -0.000937400 -0.000346334 ------------------------------------------------------------------- Cartesian Forces: Max 0.003582833 RMS 0.000975659 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= -0.0002793108 Current lowest Hessian eigenvalue = 0.0000103787 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000565 at pt 67 Maximum DWI gradient std dev = 0.012453700 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.32854 # 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 -1.473246 -1.395814 0.557552 2 6 0 -2.554695 -1.169405 -0.217169 3 6 0 -2.823769 0.155476 -0.754168 4 6 0 -1.998138 1.185278 -0.476306 5 1 0 -1.253685 -2.387982 0.951629 6 1 0 -3.254072 -1.965462 -0.471980 7 1 0 -3.701511 0.274194 -1.386286 8 1 0 -2.175448 2.182479 -0.880670 9 6 0 -0.823701 1.028032 0.389654 10 6 0 -0.003148 2.078650 0.612868 11 1 0 0.836512 2.064461 1.296580 12 1 0 -0.130614 3.037270 0.127093 13 6 0 -0.540525 -0.321530 0.920021 14 6 0 0.570370 -0.599507 1.647769 15 1 0 1.192382 0.157072 2.108163 16 1 0 0.805462 -1.599182 1.987110 17 16 0 2.056181 -0.279186 -0.314240 18 8 0 1.823591 1.121031 -0.470823 19 8 0 1.787740 -1.395160 -1.146977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349440 0.000000 3 C 2.439472 1.454674 0.000000 4 C 2.829561 2.433401 1.348840 0.000000 5 H 1.089908 2.131583 3.441524 3.919362 0.000000 6 H 2.134427 1.089846 2.182469 3.391837 2.491331 7 H 3.395969 2.183117 1.088163 2.135327 4.306377 8 H 3.919918 3.437904 2.131915 1.090577 5.009599 9 C 2.514981 2.862395 2.463728 1.467622 3.488532 10 C 3.773082 4.212981 3.677403 2.442212 4.650743 11 H 4.225476 4.924389 4.609496 3.457069 4.930737 12 H 4.651902 4.867319 4.041589 2.698445 5.601295 13 C 1.468141 2.463529 2.871175 2.518895 2.186281 14 C 2.449294 3.683586 4.226048 3.780791 2.647722 15 H 3.452741 4.605138 4.931776 4.232742 3.714582 16 H 2.697685 4.041561 4.874910 4.656373 2.436086 17 S 3.803122 4.697030 4.918982 4.313748 4.123671 18 O 4.273312 4.947709 4.755054 3.822272 4.879157 19 O 3.679598 4.446599 4.881064 4.630478 3.826240 6 7 8 9 10 6 H 0.000000 7 H 2.460126 0.000000 8 H 4.305331 2.495208 0.000000 9 C 3.950965 3.464683 2.184878 0.000000 10 C 5.300966 4.574994 2.638243 1.351640 0.000000 11 H 6.008408 5.567448 3.718367 2.157083 1.082909 12 H 5.928086 4.761954 2.434666 2.141575 1.082210 13 C 3.464609 3.958001 3.490776 1.477429 2.478705 14 C 4.580996 5.312044 4.655316 2.484989 2.927877 15 H 5.561766 6.014572 4.937376 2.788626 2.712501 16 H 4.760368 5.933140 5.604547 3.479698 4.008596 17 S 5.573795 5.882732 4.928217 3.240064 3.264928 18 O 5.942146 5.664094 4.157759 2.785180 2.329891 19 O 5.118664 5.742464 5.345772 3.879784 4.286220 11 12 13 14 15 11 H 0.000000 12 H 1.802606 0.000000 13 C 2.780464 3.475384 0.000000 14 C 2.700165 4.003745 1.356826 0.000000 15 H 2.103199 3.737713 2.154926 1.082253 0.000000 16 H 3.728281 5.082577 2.140738 1.081560 1.802440 17 S 3.094352 3.996965 2.875426 2.481878 2.608545 18 O 2.233405 2.801498 3.099108 3.003206 2.824679 19 O 4.341058 4.994974 3.293323 3.150501 3.655108 16 17 18 19 16 H 0.000000 17 S 2.933070 0.000000 18 O 3.804942 1.428014 0.000000 19 O 3.290744 1.418066 2.605703 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037890 0.7882908 0.6744328 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6812688261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 0.000054 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.775208592950E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.35D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.45D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073094 0.000009449 -0.000042551 2 6 0.000062790 -0.000198759 -0.000305624 3 6 -0.000171146 -0.000186931 -0.000209441 4 6 -0.000678795 0.000094664 0.000254305 5 1 0.000011298 0.000000174 -0.000016663 6 1 0.000032842 -0.000028301 -0.000054499 7 1 0.000005971 -0.000037180 -0.000045363 8 1 -0.000076880 0.000004741 0.000023916 9 6 -0.000812622 0.000400265 0.000548160 10 6 -0.002056198 0.001119653 0.001689465 11 1 -0.000109996 0.000067599 -0.000013224 12 1 -0.000312307 0.000097313 0.000331807 13 6 -0.000529039 0.000293746 0.000486870 14 6 -0.001586736 0.000582840 0.002028054 15 1 -0.000088404 0.000039587 0.000053851 16 1 -0.000164748 0.000072115 0.000240173 17 16 0.002518986 -0.000945299 -0.003324359 18 8 0.003537891 -0.000442728 -0.001276243 19 8 0.000490188 -0.000942948 -0.000368635 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537891 RMS 0.000955737 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000368 at pt 33 Maximum DWI gradient std dev = 0.010555635 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.59428 # 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 -1.473922 -1.395763 0.557171 2 6 0 -2.554100 -1.170859 -0.219134 3 6 0 -2.824897 0.154427 -0.755532 4 6 0 -2.002872 1.185841 -0.474633 5 1 0 -1.252787 -2.387936 0.950433 6 1 0 -3.251423 -1.967869 -0.476423 7 1 0 -3.701337 0.271328 -1.389858 8 1 0 -2.181631 2.183007 -0.878472 9 6 0 -0.828718 1.031085 0.393291 10 6 0 -0.016658 2.085186 0.623591 11 1 0 0.831195 2.068116 1.296742 12 1 0 -0.153628 3.048021 0.149144 13 6 0 -0.543629 -0.319753 0.923480 14 6 0 0.559852 -0.595567 1.660479 15 1 0 1.187213 0.161818 2.111625 16 1 0 0.793854 -1.593780 2.004365 17 16 0 2.062260 -0.281382 -0.322187 18 8 0 1.840637 1.118656 -0.476719 19 8 0 1.790119 -1.399711 -1.148835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349079 0.000000 3 C 2.439551 1.455142 0.000000 4 C 2.830033 2.433756 1.348497 0.000000 5 H 1.089937 2.131333 3.441723 3.919863 0.000000 6 H 2.134275 1.089808 2.182651 3.391868 2.491370 7 H 3.395805 2.183266 1.088202 2.135124 4.306280 8 H 3.920397 3.438296 2.131675 1.090587 5.010106 9 C 2.516493 2.863663 2.464356 1.468292 3.489978 10 C 3.774260 4.213150 3.676414 2.441304 4.652275 11 H 4.225990 4.924334 4.608800 3.456604 4.931461 12 H 4.653695 4.867941 4.040668 2.697502 5.603556 13 C 1.468818 2.464131 2.871952 2.520104 2.186553 14 C 2.448232 3.682473 4.225651 3.781492 2.646207 15 H 3.453119 4.604986 4.931295 4.232494 3.715268 16 H 2.697479 4.041238 4.875306 4.657618 2.435199 17 S 3.810473 4.702400 4.925649 4.324498 4.128761 18 O 4.286902 4.962050 4.772282 3.844097 4.888989 19 O 3.682993 4.448478 4.885530 4.639656 3.826590 6 7 8 9 10 6 H 0.000000 7 H 2.459835 0.000000 8 H 4.305330 2.495103 0.000000 9 C 3.952168 3.465371 2.185104 0.000000 10 C 5.301038 4.573940 2.636830 1.350411 0.000000 11 H 6.008416 5.566876 3.717778 2.155682 1.082717 12 H 5.928476 4.760756 2.432497 2.140884 1.082087 13 C 3.465280 3.958792 3.491975 1.478898 2.480194 14 C 4.579889 5.311667 4.656445 2.485939 2.931542 15 H 5.561929 6.014176 4.937104 2.787880 2.713466 16 H 4.760097 5.933474 5.606102 3.481123 4.012264 17 S 5.577029 5.887653 4.938955 3.254571 3.288927 18 O 5.954470 5.680252 4.180058 2.808922 2.365250 19 O 5.117821 5.745133 5.355723 3.891687 4.307023 11 12 13 14 15 11 H 0.000000 12 H 1.801963 0.000000 13 C 2.780536 3.477585 0.000000 14 C 2.702062 4.008607 1.355328 0.000000 15 H 2.103511 3.738898 2.153930 1.082011 0.000000 16 H 3.729827 5.087817 2.140168 1.081408 1.802321 17 S 3.107506 4.027063 2.888567 2.507371 2.624039 18 O 2.250691 2.844512 3.116777 3.024333 2.835847 19 O 4.350426 5.024463 3.302602 3.170560 3.665034 16 17 18 19 16 H 0.000000 17 S 2.957040 0.000000 18 O 3.822152 1.425869 0.000000 19 O 3.312533 1.417063 2.607003 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5952666 0.7841905 0.6717405 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2695855252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 0.000056 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.822857390801E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.88D-08 Max=6.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074933 0.000029751 -0.000033433 2 6 0.000081593 -0.000202862 -0.000330478 3 6 -0.000184437 -0.000188162 -0.000200081 4 6 -0.000716699 0.000096246 0.000295989 5 1 0.000012253 0.000002650 -0.000015107 6 1 0.000037984 -0.000029893 -0.000059035 7 1 0.000004332 -0.000036611 -0.000043413 8 1 -0.000082667 0.000006020 0.000032132 9 6 -0.000835434 0.000391922 0.000555729 10 6 -0.001916786 0.001002527 0.001560926 11 1 -0.000107817 0.000064363 0.000004668 12 1 -0.000282267 0.000083313 0.000299232 13 6 -0.000550440 0.000314288 0.000491408 14 6 -0.001489660 0.000631402 0.001861115 15 1 -0.000089597 0.000048399 0.000058882 16 1 -0.000153594 0.000076515 0.000222780 17 16 0.002455245 -0.000956061 -0.003166685 18 8 0.003410630 -0.000422011 -0.001149888 19 8 0.000482293 -0.000911796 -0.000384742 ------------------------------------------------------------------- Cartesian Forces: Max 0.003410630 RMS 0.000912895 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 33 Maximum DWI gradient std dev = 0.009173705 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.86001 # 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 -1.474605 -1.395576 0.556853 2 6 0 -2.553370 -1.172389 -0.221388 3 6 0 -2.826195 0.153272 -0.756893 4 6 0 -2.008065 1.186479 -0.472574 5 1 0 -1.251770 -2.387723 0.949288 6 1 0 -3.248266 -1.970559 -0.481480 7 1 0 -3.701309 0.268343 -1.393443 8 1 0 -2.188606 2.183689 -0.875524 9 6 0 -0.834224 1.034155 0.397157 10 6 0 -0.029834 2.091383 0.634007 11 1 0 0.825076 2.071918 1.297846 12 1 0 -0.175610 3.057942 0.170140 13 6 0 -0.547118 -0.317704 0.927095 14 6 0 0.549542 -0.591116 1.672765 15 1 0 1.181392 0.167141 2.115578 16 1 0 0.782501 -1.587827 2.021234 17 16 0 2.068501 -0.283763 -0.330127 18 8 0 1.857932 1.116314 -0.482315 19 8 0 1.792579 -1.404317 -1.150880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348778 0.000000 3 C 2.439601 1.455534 0.000000 4 C 2.830425 2.434073 1.348217 0.000000 5 H 1.089962 2.131122 3.441878 3.920280 0.000000 6 H 2.134154 1.089773 2.182810 3.391913 2.491409 7 H 3.395657 2.183389 1.088238 2.134959 4.306195 8 H 3.920795 3.438634 2.131474 1.090592 5.010530 9 C 2.517774 2.864769 2.464900 1.468856 3.491195 10 C 3.775209 4.213329 3.675665 2.440650 4.653485 11 H 4.226242 4.924175 4.608137 3.456165 4.931854 12 H 4.655186 4.868546 4.040061 2.696914 5.605396 13 C 1.469394 2.464659 2.872599 2.521112 2.186779 14 C 2.447363 3.681542 4.225275 3.782020 2.644984 15 H 3.453408 4.604801 4.930723 4.232046 3.715890 16 H 2.697388 4.041036 4.875664 4.658659 2.434576 17 S 3.817913 4.707778 4.932664 4.335930 4.133733 18 O 4.300612 4.976528 4.789977 3.866645 4.898776 19 O 3.686586 4.450283 4.890233 4.649431 3.826990 6 7 8 9 10 6 H 0.000000 7 H 2.459595 0.000000 8 H 4.305337 2.495007 0.000000 9 C 3.953216 3.465962 2.185291 0.000000 10 C 5.301132 4.573156 2.635812 1.349397 0.000000 11 H 6.008306 5.566334 3.717299 2.154407 1.082558 12 H 5.928883 4.759959 2.431026 2.140332 1.081970 13 C 3.465864 3.959452 3.492976 1.480131 2.481368 14 C 4.578972 5.311311 4.657335 2.486662 2.934365 15 H 5.562045 6.013670 4.936602 2.787004 2.713821 16 H 4.759952 5.933796 5.607407 3.482271 4.015080 17 S 5.579982 5.892891 4.950630 3.269811 3.312685 18 O 5.966745 5.696873 4.203376 2.833359 2.400124 19 O 5.116527 5.747993 5.366511 3.904185 4.327462 11 12 13 14 15 11 H 0.000000 12 H 1.801481 0.000000 13 C 2.780408 3.479366 0.000000 14 C 2.703375 4.012399 1.354046 0.000000 15 H 2.103288 3.739373 2.152978 1.081791 0.000000 16 H 3.730795 5.091924 2.139682 1.081264 1.802201 17 S 3.121800 4.056266 2.902279 2.532445 2.640407 18 O 2.269128 2.886331 3.134822 3.044926 2.847400 19 O 4.360795 5.052783 3.312535 3.190518 3.675973 16 17 18 19 16 H 0.000000 17 S 2.980482 0.000000 18 O 3.838839 1.423979 0.000000 19 O 3.334102 1.416124 2.608607 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869948 0.7800192 0.6689783 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8584960923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000502 0.000228 0.000390 Rot= 1.000000 -0.000031 0.000058 -0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.867737078607E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.65D-07 Max=3.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073355 0.000045903 -0.000025190 2 6 0.000098779 -0.000202174 -0.000346326 3 6 -0.000194332 -0.000184231 -0.000184269 4 6 -0.000739489 0.000097115 0.000328217 5 1 0.000012927 0.000004705 -0.000013492 6 1 0.000042267 -0.000030396 -0.000061978 7 1 0.000002358 -0.000035290 -0.000040101 8 1 -0.000086796 0.000006972 0.000039136 9 6 -0.000841650 0.000377049 0.000550868 10 6 -0.001758423 0.000887115 0.001410320 11 1 -0.000104100 0.000060392 0.000018053 12 1 -0.000250251 0.000070854 0.000262589 13 6 -0.000559709 0.000325929 0.000485495 14 6 -0.001369270 0.000656161 0.001672488 15 1 -0.000088528 0.000054482 0.000061078 16 1 -0.000139029 0.000077801 0.000200953 17 16 0.002350549 -0.000951685 -0.002942513 18 8 0.003233662 -0.000405967 -0.001018458 19 8 0.000464391 -0.000854735 -0.000396869 ------------------------------------------------------------------- Cartesian Forces: Max 0.003233662 RMS 0.000856660 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000132 at pt 33 Maximum DWI gradient std dev = 0.008102686 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.12574 # 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 -1.475285 -1.395265 0.556587 2 6 0 -2.552489 -1.173995 -0.223921 3 6 0 -2.827677 0.152027 -0.758224 4 6 0 -2.013736 1.187197 -0.470127 5 1 0 -1.250625 -2.387355 0.948184 6 1 0 -3.244589 -1.973523 -0.487147 7 1 0 -3.701468 0.265250 -1.396974 8 1 0 -2.196413 2.184532 -0.871807 9 6 0 -0.840207 1.037264 0.401243 10 6 0 -0.042722 2.097292 0.644060 11 1 0 0.818253 2.075859 1.299737 12 1 0 -0.196553 3.067092 0.189922 13 6 0 -0.550969 -0.315399 0.930865 14 6 0 0.539460 -0.586204 1.684584 15 1 0 1.175002 0.173009 2.119933 16 1 0 0.771542 -1.581401 2.037518 17 16 0 2.074899 -0.286336 -0.337992 18 8 0 1.875480 1.113943 -0.487624 19 8 0 1.795109 -1.408912 -1.153141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348526 0.000000 3 C 2.439632 1.455865 0.000000 4 C 2.830756 2.434359 1.347990 0.000000 5 H 1.089984 2.130945 3.442003 3.920634 0.000000 6 H 2.134057 1.089740 2.182948 3.391967 2.491450 7 H 3.395526 2.183490 1.088270 2.134823 4.306125 8 H 3.921133 3.438932 2.131308 1.090594 5.010892 9 C 2.518860 2.865730 2.465369 1.469331 3.492221 10 C 3.775956 4.213507 3.675109 2.440201 4.654416 11 H 4.226262 4.923920 4.607508 3.455763 4.931950 12 H 4.656418 4.869140 4.039728 2.696632 5.606874 13 C 1.469883 2.465118 2.873136 2.521956 2.186967 14 C 2.446662 3.680766 4.224915 3.782399 2.644019 15 H 3.453630 4.604592 4.930078 4.231435 3.716468 16 H 2.697412 4.040949 4.875994 4.659527 2.434208 17 S 3.825415 4.713139 4.940042 4.348069 4.138556 18 O 4.314409 4.991103 4.808138 3.889945 4.908479 19 O 3.690370 4.451994 4.895165 4.659785 3.827455 6 7 8 9 10 6 H 0.000000 7 H 2.459396 0.000000 8 H 4.305352 2.494922 0.000000 9 C 3.954128 3.466468 2.185446 0.000000 10 C 5.301237 4.572594 2.635118 1.348555 0.000000 11 H 6.008088 5.565827 3.716938 2.153244 1.082428 12 H 5.929312 4.759516 2.430149 2.139895 1.081858 13 C 3.466370 3.960004 3.493819 1.481167 2.482267 14 C 4.578219 5.310974 4.658016 2.487186 2.936457 15 H 5.562126 6.013078 4.935907 2.786019 2.713654 16 H 4.759936 5.934110 5.608492 3.483179 4.017155 17 S 5.582634 5.898483 4.963291 3.285762 3.336230 18 O 5.978925 5.713977 4.227774 2.858482 2.434581 19 O 5.114771 5.751054 5.378126 3.917241 4.347530 11 12 13 14 15 11 H 0.000000 12 H 1.801128 0.000000 13 C 2.780099 3.480784 0.000000 14 C 2.704147 4.015259 1.352946 0.000000 15 H 2.102577 3.739228 2.152069 1.081595 0.000000 16 H 3.731227 5.095028 2.139270 1.081130 1.802090 17 S 3.137082 4.084565 2.916509 2.557012 2.657482 18 O 2.288597 2.926975 3.153218 3.064953 2.859262 19 O 4.372012 5.079877 3.323091 3.210324 3.687820 16 17 18 19 16 H 0.000000 17 S 3.003162 0.000000 18 O 3.854854 1.422301 0.000000 19 O 3.355256 1.415248 2.610396 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789961 0.7757862 0.6661463 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4487726251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000504 0.000232 0.000386 Rot= 1.000000 -0.000030 0.000058 -0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.909414366618E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.98D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.77D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068864 0.000057908 -0.000019339 2 6 0.000112989 -0.000197573 -0.000353011 3 6 -0.000201449 -0.000176283 -0.000163654 4 6 -0.000749463 0.000096776 0.000351002 5 1 0.000013456 0.000006319 -0.000012105 6 1 0.000045538 -0.000029909 -0.000063267 7 1 0.000000201 -0.000033458 -0.000035890 8 1 -0.000089350 0.000007463 0.000044704 9 6 -0.000833373 0.000358559 0.000535850 10 6 -0.001597127 0.000781579 0.001251660 11 1 -0.000099194 0.000056346 0.000026956 12 1 -0.000219387 0.000060428 0.000225666 13 6 -0.000557328 0.000329641 0.000470406 14 6 -0.001239291 0.000660047 0.001479370 15 1 -0.000085669 0.000058045 0.000061095 16 1 -0.000122983 0.000076483 0.000177303 17 16 0.002221962 -0.000936519 -0.002679091 18 8 0.003029835 -0.000394451 -0.000891513 19 8 0.000439498 -0.000781402 -0.000406143 ------------------------------------------------------------------- Cartesian Forces: Max 0.003029835 RMS 0.000793731 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000065 at pt 33 Maximum DWI gradient std dev = 0.007249737 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.39148 # 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 -1.475946 -1.394840 0.556353 2 6 0 -2.551455 -1.175671 -0.226715 3 6 0 -2.829359 0.150708 -0.759492 4 6 0 -2.019901 1.187999 -0.467293 5 1 0 -1.249332 -2.386846 0.947093 6 1 0 -3.240398 -1.976738 -0.493392 7 1 0 -3.701858 0.262061 -1.400384 8 1 0 -2.205077 2.185536 -0.867319 9 6 0 -0.846647 1.040430 0.405528 10 6 0 -0.055371 2.102974 0.653699 11 1 0 0.810817 2.079958 1.302243 12 1 0 -0.216520 3.075560 0.208393 13 6 0 -0.555147 -0.312851 0.934775 14 6 0 0.529627 -0.580890 1.695903 15 1 0 1.168125 0.179371 2.124617 16 1 0 0.761076 -1.574589 2.053061 17 16 0 2.081451 -0.289109 -0.345714 18 8 0 1.893280 1.111489 -0.492660 19 8 0 1.797696 -1.413436 -1.155647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348314 0.000000 3 C 2.439650 1.456147 0.000000 4 C 2.831042 2.434618 1.347804 0.000000 5 H 1.090003 2.130796 3.442106 3.920941 0.000000 6 H 2.133978 1.089710 2.183069 3.392028 2.491491 7 H 3.395412 2.183575 1.088300 2.134712 4.306070 8 H 3.921425 3.439196 2.131169 1.090593 5.011209 9 C 2.519783 2.866567 2.465771 1.469735 3.493088 10 C 3.776535 4.213678 3.674706 2.439915 4.655116 11 H 4.226093 4.923587 4.606913 3.455404 4.931804 12 H 4.657436 4.869723 4.039615 2.696594 5.608052 13 C 1.470298 2.465515 2.873581 2.522667 2.187121 14 C 2.446102 3.680121 4.224570 3.782656 2.643272 15 H 3.453796 4.604365 4.929380 4.230703 3.717006 16 H 2.697538 4.040962 4.876303 4.660248 2.434064 17 S 3.832942 4.718471 4.947798 4.360931 4.143183 18 O 4.328256 5.005747 4.826761 3.914012 4.918053 19 O 3.694323 4.453601 4.900319 4.670690 3.827979 6 7 8 9 10 6 H 0.000000 7 H 2.459228 0.000000 8 H 4.305374 2.494848 0.000000 9 C 3.954922 3.466902 2.185576 0.000000 10 C 5.301346 4.572208 2.634682 1.347853 0.000000 11 H 6.007782 5.565355 3.716688 2.152186 1.082322 12 H 5.929760 4.759361 2.429744 2.139550 1.081753 13 C 3.466808 3.960465 3.494532 1.482040 2.482940 14 C 4.577608 5.310652 4.658523 2.487544 2.937948 15 H 5.562181 6.012421 4.935066 2.784959 2.713078 16 H 4.760036 5.934420 5.609388 3.483886 4.018616 17 S 5.584978 5.904471 4.976973 3.302392 3.359597 18 O 5.990977 5.731584 4.253290 2.884266 2.468688 19 O 5.112561 5.754327 5.390540 3.930810 4.367233 11 12 13 14 15 11 H 0.000000 12 H 1.800875 0.000000 13 C 2.779645 3.481900 0.000000 14 C 2.704469 4.017343 1.351997 0.000000 15 H 2.101476 3.738592 2.151203 1.081422 0.000000 16 H 3.731209 5.097291 2.138923 1.081003 1.801995 17 S 3.153213 4.112019 2.931188 2.580987 2.675103 18 O 2.308969 2.966531 3.171925 3.084397 2.871382 19 O 4.383943 5.105757 3.334219 3.229932 3.700476 16 17 18 19 16 H 0.000000 17 S 3.024892 0.000000 18 O 3.870090 1.420801 0.000000 19 O 3.375849 1.414432 2.612266 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712894 0.7715013 0.6632444 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0410360123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000504 0.000236 0.000378 Rot= 1.000000 -0.000028 0.000058 -0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.947739807583E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.38D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.79D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061738 0.000066193 -0.000016838 2 6 0.000123200 -0.000189751 -0.000350917 3 6 -0.000206559 -0.000165483 -0.000139612 4 6 -0.000748652 0.000094925 0.000364812 5 1 0.000013986 0.000007522 -0.000011142 6 1 0.000047710 -0.000028573 -0.000062932 7 1 -0.000002048 -0.000031309 -0.000031132 8 1 -0.000090442 0.000007426 0.000048771 9 6 -0.000812978 0.000338258 0.000512597 10 6 -0.001442475 0.000689379 0.001094845 11 1 -0.000093527 0.000052614 0.000031916 12 1 -0.000191400 0.000051963 0.000190948 13 6 -0.000544360 0.000326723 0.000447180 14 6 -0.001108972 0.000647221 0.001292826 15 1 -0.000081544 0.000059451 0.000059539 16 1 -0.000106881 0.000073225 0.000153728 17 16 0.002081392 -0.000913773 -0.002397963 18 8 0.002815070 -0.000386262 -0.000773861 19 8 0.000410217 -0.000699749 -0.000412764 ------------------------------------------------------------------- Cartesian Forces: Max 0.002815070 RMS 0.000728754 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006578233 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 2.65721 # 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 -1.476568 -1.394313 0.556123 2 6 0 -2.550272 -1.177409 -0.229737 3 6 0 -2.831262 0.149328 -0.760660 4 6 0 -2.026565 1.188880 -0.464083 5 1 0 -1.247860 -2.386208 0.945968 6 1 0 -3.235723 -1.980179 -0.500153 7 1 0 -3.702526 0.258791 -1.403600 8 1 0 -2.214605 2.186690 -0.862079 9 6 0 -0.853513 1.043662 0.409983 10 6 0 -0.067828 2.108491 0.662879 11 1 0 0.802855 2.084251 1.305188 12 1 0 -0.235625 3.083444 0.225518 13 6 0 -0.559609 -0.310078 0.938789 14 6 0 0.520061 -0.575236 1.706698 15 1 0 1.160836 0.186166 2.129569 16 1 0 0.751169 -1.567476 2.067751 17 16 0 2.088151 -0.292090 -0.353226 18 8 0 1.911329 1.108909 -0.497433 19 8 0 1.800326 -1.417835 -1.158422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348134 0.000000 3 C 2.439660 1.456388 0.000000 4 C 2.831291 2.434854 1.347651 0.000000 5 H 1.090019 2.130670 3.442192 3.921209 0.000000 6 H 2.133913 1.089682 2.183175 3.392094 2.491531 7 H 3.395314 2.183647 1.088327 2.134621 4.306028 8 H 3.921681 3.439432 2.131055 1.090589 5.011490 9 C 2.520571 2.867297 2.466116 1.470079 3.493823 10 C 3.776980 4.213837 3.674418 2.439749 4.655634 11 H 4.225787 4.923198 4.606350 3.455087 4.931478 12 H 4.658277 4.870289 4.039667 2.696736 5.608989 13 C 1.470650 2.465858 2.873950 2.523269 2.187249 14 C 2.445656 3.679584 4.224241 3.782816 2.642702 15 H 3.453917 4.604127 4.928654 4.229893 3.717504 16 H 2.697743 4.041055 4.876591 4.660847 2.434099 17 S 3.840447 4.723770 4.955954 4.374523 4.147554 18 O 4.342114 5.020438 4.845849 3.938847 4.927447 19 O 3.698412 4.455105 4.905692 4.682111 3.828530 6 7 8 9 10 6 H 0.000000 7 H 2.459087 0.000000 8 H 4.305400 2.494784 0.000000 9 C 3.955615 3.467273 2.185687 0.000000 10 C 5.301455 4.571953 2.634438 1.347263 0.000000 11 H 6.007409 5.564917 3.716532 2.151226 1.082238 12 H 5.930216 4.759422 2.429691 2.139281 1.081654 13 C 3.467186 3.960849 3.495138 1.482777 2.483435 14 C 4.577113 5.310348 4.658889 2.487771 2.938972 15 H 5.562214 6.011726 4.934132 2.783860 2.712218 16 H 4.760228 5.934723 5.610124 3.484429 4.019596 17 S 5.587027 5.910897 4.991693 3.319655 3.382825 18 O 6.002884 5.749714 4.279943 2.910672 2.502509 19 O 5.109925 5.757827 5.403711 3.944835 4.386583 11 12 13 14 15 11 H 0.000000 12 H 1.800699 0.000000 13 C 2.779095 3.482774 0.000000 14 C 2.704450 4.018817 1.351177 0.000000 15 H 2.100115 3.737611 2.150383 1.081270 0.000000 16 H 3.730856 5.098887 2.138632 1.080885 1.801918 17 S 3.170067 4.138733 2.946228 2.604297 2.693124 18 O 2.330118 3.005139 3.190892 3.103251 2.883720 19 O 4.396468 5.130488 3.345850 3.249302 3.713846 16 17 18 19 16 H 0.000000 17 S 3.045531 0.000000 18 O 3.884480 1.419458 0.000000 19 O 3.395779 1.413678 2.614128 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638913 0.7671747 0.6602729 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6358292042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000504 0.000239 0.000366 Rot= 1.000000 -0.000027 0.000057 -0.000077 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.982748268132E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.30D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052184 0.000071301 -0.000018082 2 6 0.000128852 -0.000179350 -0.000340963 3 6 -0.000210455 -0.000152911 -0.000113285 4 6 -0.000738888 0.000091523 0.000370382 5 1 0.000014612 0.000008370 -0.000010722 6 1 0.000048755 -0.000026566 -0.000061107 7 1 -0.000004351 -0.000028994 -0.000026082 8 1 -0.000090216 0.000006869 0.000051370 9 6 -0.000782992 0.000317222 0.000482837 10 6 -0.001299556 0.000610957 0.000946583 11 1 -0.000087507 0.000049336 0.000033756 12 1 -0.000167000 0.000045142 0.000159837 13 6 -0.000522394 0.000318546 0.000417052 14 6 -0.000984255 0.000622309 0.001119377 15 1 -0.000076608 0.000059157 0.000056922 16 1 -0.000091653 0.000068718 0.000131480 17 16 0.001936883 -0.000885587 -0.002115613 18 8 0.002600237 -0.000379936 -0.000667265 19 8 0.000378721 -0.000616106 -0.000416477 ------------------------------------------------------------------- Cartesian Forces: Max 0.002600237 RMS 0.000664853 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006077556 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 2.92295 # 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 -1.477121 -1.393694 0.555858 2 6 0 -2.548957 -1.179195 -0.232946 3 6 0 -2.833409 0.147904 -0.761686 4 6 0 -2.033724 1.189835 -0.460514 5 1 0 -1.246162 -2.385460 0.944744 6 1 0 -3.230612 -1.983811 -0.507340 7 1 0 -3.703527 0.255454 -1.406541 8 1 0 -2.224988 2.187975 -0.856126 9 6 0 -0.860767 1.046967 0.414564 10 6 0 -0.080144 2.113901 0.671571 11 1 0 0.794439 2.088777 1.308411 12 1 0 -0.254010 3.090848 0.241316 13 6 0 -0.564301 -0.307100 0.942856 14 6 0 0.510773 -0.569296 1.716952 15 1 0 1.153201 0.193334 2.134736 16 1 0 0.741857 -1.560137 2.081519 17 16 0 2.094992 -0.295286 -0.360469 18 8 0 1.929621 1.106171 -0.501948 19 8 0 1.802986 -1.422066 -1.161486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347981 0.000000 3 C 2.439665 1.456596 0.000000 4 C 2.831509 2.435068 1.347525 0.000000 5 H 1.090034 2.130563 3.442265 3.921446 0.000000 6 H 2.133860 1.089657 2.183270 3.392162 2.491568 7 H 3.395230 2.183708 1.088352 2.134544 4.305997 8 H 3.921907 3.439643 2.130958 1.090584 5.011740 9 C 2.521246 2.867935 2.466414 1.470374 3.494449 10 C 3.777321 4.213985 3.674213 2.439669 4.656014 11 H 4.225391 4.922776 4.605820 3.454808 4.931035 12 H 4.658976 4.870829 4.039831 2.696997 5.609735 13 C 1.470950 2.466154 2.874255 2.523779 2.187354 14 C 2.445300 3.679133 4.223929 3.782904 2.642268 15 H 3.453999 4.603882 4.927919 4.229046 3.717957 16 H 2.698001 4.041203 4.876859 4.661344 2.434263 17 S 3.847876 4.729040 4.964528 4.388837 4.151593 18 O 4.355935 5.035168 4.865409 3.964444 4.936598 19 O 3.702591 4.456520 4.911294 4.694010 3.829052 6 7 8 9 10 6 H 0.000000 7 H 2.458967 0.000000 8 H 4.305430 2.494728 0.000000 9 C 3.956221 3.467593 2.185784 0.000000 10 C 5.301559 4.571792 2.634332 1.346764 0.000000 11 H 6.006993 5.564507 3.716451 2.150358 1.082170 12 H 5.930667 4.759628 2.429880 2.139070 1.081561 13 C 3.467513 3.961171 3.495656 1.483402 2.483797 14 C 4.576712 5.310061 4.659149 2.487899 2.939652 15 H 5.562225 6.011016 4.933155 2.782760 2.711194 16 H 4.760484 5.935013 5.610729 3.484844 4.020224 17 S 5.588806 5.917805 5.007444 3.337489 3.405952 18 O 6.014651 5.768394 4.307728 2.937647 2.536104 19 O 5.106914 5.761581 5.417583 3.959247 4.405603 11 12 13 14 15 11 H 0.000000 12 H 1.800579 0.000000 13 C 2.778494 3.483459 0.000000 14 C 2.704205 4.019832 1.350465 0.000000 15 H 2.098626 3.736426 2.149611 1.081139 0.000000 16 H 3.730286 5.099977 2.138389 1.080775 1.801859 17 S 3.187531 4.164837 2.961527 2.626883 2.711415 18 O 2.351925 3.042964 3.210053 3.121512 2.896240 19 O 4.409487 5.154171 3.357894 3.268400 3.727844 16 17 18 19 16 H 0.000000 17 S 3.064984 0.000000 18 O 3.897985 1.418254 0.000000 19 O 3.414987 1.412986 2.615915 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5568180 0.7628161 0.6572323 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2336643082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000504 0.000243 0.000352 Rot= 1.000000 -0.000025 0.000055 -0.000080 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101458805530E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.18D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040507 0.000073786 -0.000022930 2 6 0.000129847 -0.000167013 -0.000324473 3 6 -0.000213810 -0.000139479 -0.000085654 4 6 -0.000721845 0.000086731 0.000368640 5 1 0.000015394 0.000008929 -0.000010878 6 1 0.000048720 -0.000024087 -0.000058040 7 1 -0.000006689 -0.000026635 -0.000020930 8 1 -0.000088837 0.000005856 0.000052610 9 6 -0.000745909 0.000296159 0.000448264 10 6 -0.001170478 0.000544960 0.000811006 11 1 -0.000081456 0.000046493 0.000033361 12 1 -0.000146218 0.000039598 0.000132913 13 6 -0.000493386 0.000306422 0.000381575 14 6 -0.000868589 0.000589723 0.000962299 15 1 -0.000071292 0.000057627 0.000053631 16 1 -0.000077828 0.000063583 0.000111271 17 16 0.001793629 -0.000853385 -0.001844144 18 8 0.002392458 -0.000374230 -0.000571715 19 8 0.000346795 -0.000535039 -0.000416806 ------------------------------------------------------------------- Cartesian Forces: Max 0.002392458 RMS 0.000604018 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005746262 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 3.18868 # 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 -1.477575 -1.392992 0.555513 2 6 0 -2.547534 -1.181015 -0.236289 3 6 0 -2.835832 0.146449 -0.762522 4 6 0 -2.041366 1.190854 -0.456612 5 1 0 -1.244184 -2.384619 0.943339 6 1 0 -3.225132 -1.987595 -0.514844 7 1 0 -3.704922 0.252069 -1.409119 8 1 0 -2.236199 2.189365 -0.849519 9 6 0 -0.868369 1.050346 0.419223 10 6 0 -0.092362 2.119257 0.679756 11 1 0 0.785630 2.093572 1.311773 12 1 0 -0.271823 3.097869 0.255843 13 6 0 -0.569166 -0.303935 0.946916 14 6 0 0.501774 -0.563120 1.726657 15 1 0 1.145279 0.200822 2.140072 16 1 0 0.733154 -1.552633 2.094330 17 16 0 2.101966 -0.298699 -0.367395 18 8 0 1.948150 1.103250 -0.506201 19 8 0 1.805664 -1.426094 -1.164849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347849 0.000000 3 C 2.439663 1.456776 0.000000 4 C 2.831699 2.435264 1.347420 0.000000 5 H 1.090047 2.130471 3.442326 3.921654 0.000000 6 H 2.133817 1.089635 2.183355 3.392231 2.491602 7 H 3.395156 2.183760 1.088376 2.134480 4.305974 8 H 3.922105 3.439831 2.130877 1.090578 5.011962 9 C 2.521826 2.868495 2.466670 1.470630 3.494984 10 C 3.777584 4.214119 3.674066 2.439647 4.656293 11 H 4.224945 4.922337 4.605320 3.454561 4.930525 12 H 4.659558 4.871335 4.040061 2.697329 5.610331 13 C 1.471206 2.466410 2.874508 2.524214 2.187443 14 C 2.445013 3.678754 4.223637 3.782941 2.641934 15 H 3.454045 4.603632 4.927195 4.228195 3.718360 16 H 2.698289 4.041385 4.877103 4.661758 2.434511 17 S 3.855171 4.734292 4.973543 4.403854 4.155214 18 O 4.369674 5.049940 4.885453 3.990786 4.945441 19 O 3.706804 4.457872 4.917138 4.706342 3.829464 6 7 8 9 10 6 H 0.000000 7 H 2.458866 0.000000 8 H 4.305461 2.494678 0.000000 9 C 3.956754 3.467869 2.185871 0.000000 10 C 5.301655 4.571693 2.634318 1.346341 0.000000 11 H 6.006552 5.564121 3.716424 2.149576 1.082116 12 H 5.931099 4.759921 2.430222 2.138904 1.081476 13 C 3.467795 3.961440 3.496101 1.483933 2.484064 14 C 4.576383 5.309794 4.659329 2.487960 2.940092 15 H 5.562215 6.010310 4.932174 2.781687 2.710105 16 H 4.760778 5.935286 5.611225 3.485162 4.020605 17 S 5.590356 5.925241 5.024199 3.355827 3.429010 18 O 6.026296 5.787659 4.336621 2.965128 2.569524 19 O 5.103596 5.765627 5.432093 3.973976 4.424318 11 12 13 14 15 11 H 0.000000 12 H 1.800502 0.000000 13 C 2.777883 3.484002 0.000000 14 C 2.703833 4.020520 1.349846 0.000000 15 H 2.097124 3.735154 2.148889 1.081026 0.000000 16 H 3.729605 5.100703 2.138187 1.080674 1.801817 17 S 3.205511 4.190462 2.976976 2.648695 2.729864 18 O 2.374283 3.080178 3.229334 3.139179 2.908907 19 O 4.422914 5.176926 3.370253 3.287196 3.742387 16 17 18 19 16 H 0.000000 17 S 3.083193 0.000000 18 O 3.910586 1.417176 0.000000 19 O 3.433443 1.412355 2.617575 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500861 0.7584354 0.6541240 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8350557802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000505 0.000247 0.000337 Rot= 1.000000 -0.000023 0.000052 -0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.104347125931E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.08D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027231 0.000074159 -0.000030782 2 6 0.000126552 -0.000153386 -0.000303071 3 6 -0.000217047 -0.000125945 -0.000057644 4 6 -0.000699054 0.000080887 0.000360751 5 1 0.000016331 0.000009273 -0.000011562 6 1 0.000047702 -0.000021333 -0.000054032 7 1 -0.000009055 -0.000024323 -0.000015810 8 1 -0.000086491 0.000004494 0.000052675 9 6 -0.000704078 0.000275507 0.000410520 10 6 -0.001055432 0.000489304 0.000690141 11 1 -0.000075579 0.000043971 0.000031521 12 1 -0.000128731 0.000035002 0.000110194 13 6 -0.000459392 0.000291561 0.000342527 14 6 -0.000763670 0.000553156 0.000822638 15 1 -0.000065919 0.000055276 0.000049951 16 1 -0.000065617 0.000058309 0.000093398 17 16 0.001654871 -0.000818090 -0.001591723 18 8 0.002196050 -0.000368216 -0.000486350 19 8 0.000315790 -0.000459605 -0.000413345 ------------------------------------------------------------------- Cartesian Forces: Max 0.002196050 RMS 0.000547396 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005575985 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 3.45442 # 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 -1.477894 -1.392220 0.555037 2 6 0 -2.546037 -1.182851 -0.239711 3 6 0 -2.838562 0.144976 -0.763120 4 6 0 -2.049474 1.191925 -0.452410 5 1 0 -1.241863 -2.383704 0.941663 6 1 0 -3.219361 -1.991491 -0.522545 7 1 0 -3.706777 0.248652 -1.411244 8 1 0 -2.248194 2.190832 -0.842331 9 6 0 -0.876272 1.053795 0.423904 10 6 0 -0.104523 2.124598 0.687430 11 1 0 0.776478 2.098659 1.315162 12 1 0 -0.289203 3.104591 0.269187 13 6 0 -0.574144 -0.300606 0.950900 14 6 0 0.493068 -0.556744 1.735807 15 1 0 1.137116 0.208589 2.145531 16 1 0 0.725057 -1.545006 2.106177 17 16 0 2.109058 -0.302328 -0.373966 18 8 0 1.966907 1.100130 -0.510182 19 8 0 1.808352 -1.429899 -1.168508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347736 0.000000 3 C 2.439658 1.456932 0.000000 4 C 2.831865 2.435441 1.347331 0.000000 5 H 1.090060 2.130391 3.442377 3.921836 0.000000 6 H 2.133780 1.089614 2.183432 3.392298 2.491633 7 H 3.395091 2.183805 1.088398 2.134426 4.305957 8 H 3.922279 3.440000 2.130807 1.090571 5.012157 9 C 2.522327 2.868987 2.466893 1.470854 3.495444 10 C 3.777788 4.214238 3.673958 2.439663 4.656497 11 H 4.224479 4.921895 4.604851 3.454343 4.929988 12 H 4.660044 4.871800 4.040323 2.697693 5.610808 13 C 1.471425 2.466632 2.874717 2.524585 2.187517 14 C 2.444775 3.678429 4.223364 3.782943 2.641673 15 H 3.454061 4.603380 4.926491 4.227364 3.718713 16 H 2.698586 4.041585 4.877324 4.662101 2.434807 17 S 3.862271 4.739542 4.983019 4.419541 4.158327 18 O 4.383282 5.064763 4.906000 4.017846 4.953904 19 O 3.710989 4.459193 4.923249 4.719066 3.829671 6 7 8 9 10 6 H 0.000000 7 H 2.458780 0.000000 8 H 4.305491 2.494632 0.000000 9 C 3.957221 3.468109 2.185950 0.000000 10 C 5.301740 4.571634 2.634366 1.345980 0.000000 11 H 6.006099 5.563757 3.716439 2.148875 1.082073 12 H 5.931502 4.760256 2.430653 2.138773 1.081398 13 C 3.468040 3.961666 3.496482 1.484388 2.484265 14 C 4.576110 5.309547 4.659452 2.487974 2.940375 15 H 5.562183 6.009622 4.931220 2.780666 2.709024 16 H 4.761088 5.935538 5.611632 3.485407 4.020825 17 S 5.591726 5.933251 5.041911 3.374591 3.452024 18 O 6.037852 5.807548 4.366582 2.993047 2.602812 19 O 5.100054 5.770017 5.447170 3.988949 4.442752 11 12 13 14 15 11 H 0.000000 12 H 1.800456 0.000000 13 C 2.777290 3.484435 0.000000 14 C 2.703411 4.020982 1.349306 0.000000 15 H 2.095695 3.733883 2.148217 1.080929 0.000000 16 H 3.728893 5.101177 2.138018 1.080581 1.801788 17 S 3.223920 4.215733 2.992465 2.669698 2.748377 18 O 2.397094 3.116940 3.248656 3.156248 2.921680 19 O 4.436677 5.198875 3.382822 3.305664 3.757401 16 17 18 19 16 H 0.000000 17 S 3.100131 0.000000 18 O 3.922279 1.416211 0.000000 19 O 3.451136 1.411785 2.619081 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5437118 0.7540418 0.6509496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4405343223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000506 0.000252 0.000322 Rot= 1.000000 -0.000022 0.000049 -0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.106963977519E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=1.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012987 0.000072925 -0.000040744 2 6 0.000119609 -0.000139082 -0.000278452 3 6 -0.000220326 -0.000112919 -0.000030119 4 6 -0.000671943 0.000074389 0.000348038 5 1 0.000017372 0.000009488 -0.000012665 6 1 0.000045861 -0.000018491 -0.000049433 7 1 -0.000011395 -0.000022129 -0.000010861 8 1 -0.000083372 0.000002917 0.000051770 9 6 -0.000659553 0.000255546 0.000371234 10 6 -0.000953486 0.000441880 0.000584392 11 1 -0.000070004 0.000041653 0.000028861 12 1 -0.000114048 0.000031096 0.000091358 13 6 -0.000422494 0.000274948 0.000301753 14 6 -0.000669933 0.000515337 0.000700020 15 1 -0.000060710 0.000052435 0.000046081 16 1 -0.000055041 0.000053228 0.000077902 17 16 0.001522562 -0.000780409 -0.001363169 18 8 0.002013240 -0.000361372 -0.000410057 19 8 0.000286648 -0.000391440 -0.000405910 ------------------------------------------------------------------- Cartesian Forces: Max 0.002013240 RMS 0.000495522 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005556640 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 3.72016 # 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 -1.478045 -1.391389 0.554382 2 6 0 -2.544501 -1.184688 -0.243159 3 6 0 -2.841633 0.143498 -0.763433 4 6 0 -2.058025 1.193034 -0.447946 5 1 0 -1.239138 -2.382735 0.939622 6 1 0 -3.213383 -1.995459 -0.530323 7 1 0 -3.709157 0.245221 -1.412824 8 1 0 -2.260922 2.192347 -0.834642 9 6 0 -0.884431 1.057307 0.428552 10 6 0 -0.116654 2.129953 0.694597 11 1 0 0.767026 2.104048 1.318493 12 1 0 -0.306271 3.111083 0.281445 13 6 0 -0.579177 -0.297133 0.954743 14 6 0 0.484660 -0.550200 1.744401 15 1 0 1.128755 0.216604 2.151073 16 1 0 0.717557 -1.537288 2.117074 17 16 0 2.116257 -0.306168 -0.380158 18 8 0 1.985886 1.096806 -0.513871 19 8 0 1.811045 -1.433468 -1.172455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347637 0.000000 3 C 2.439649 1.457069 0.000000 4 C 2.832009 2.435602 1.347256 0.000000 5 H 1.090071 2.130320 3.442418 3.921995 0.000000 6 H 2.133749 1.089594 2.183501 3.392363 2.491659 7 H 3.395033 2.183845 1.088418 2.134380 4.305944 8 H 3.922428 3.440150 2.130746 1.090563 5.012328 9 C 2.522761 2.869420 2.467086 1.471052 3.495841 10 C 3.777948 4.214341 3.673876 2.439701 4.656647 11 H 4.224013 4.921459 4.604410 3.454152 4.929448 12 H 4.660451 4.872221 4.040593 2.698067 5.611192 13 C 1.471614 2.466824 2.874890 2.524901 2.187582 14 C 2.444576 3.678150 4.223111 3.782921 2.641464 15 H 3.454051 4.603127 4.925817 4.226569 3.719018 16 H 2.698882 4.041788 4.877519 4.662386 2.435124 17 S 3.869118 4.744811 4.992973 4.435858 4.160845 18 O 4.396714 5.079656 4.927070 4.045594 4.961918 19 O 3.715083 4.460523 4.929659 4.732138 3.829568 6 7 8 9 10 6 H 0.000000 7 H 2.458709 0.000000 8 H 4.305521 2.494590 0.000000 9 C 3.957631 3.468318 2.186024 0.000000 10 C 5.301809 4.571599 2.634455 1.345670 0.000000 11 H 6.005642 5.563411 3.716484 2.148248 1.082039 12 H 5.931867 4.760604 2.431129 2.138669 1.081326 13 C 3.468252 3.961855 3.496809 1.484778 2.484421 14 C 4.575878 5.309318 4.659532 2.487960 2.940558 15 H 5.562128 6.008958 4.930311 2.779709 2.708001 16 H 4.761399 5.935766 5.611964 3.485599 4.020945 17 S 5.592970 5.941875 5.060517 3.393701 3.475007 18 O 6.049361 5.828107 4.397555 3.021331 2.635994 19 O 5.096375 5.774807 5.462744 4.004095 4.460928 11 12 13 14 15 11 H 0.000000 12 H 1.800432 0.000000 13 C 2.776733 3.484787 0.000000 14 C 2.702991 4.021294 1.348833 0.000000 15 H 2.094393 3.732669 2.147595 1.080846 0.000000 16 H 3.728204 5.101481 2.137877 1.080495 1.801770 17 S 3.242682 4.240751 3.007891 2.689872 2.766873 18 O 2.420272 3.153384 3.267942 3.172712 2.934512 19 O 4.450710 5.220134 3.395496 3.323779 3.772810 16 17 18 19 16 H 0.000000 17 S 3.115797 0.000000 18 O 3.933063 1.415348 0.000000 19 O 3.468068 1.411274 2.620417 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5377111 0.7496438 0.6477118 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0506443284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 0.000045 -0.000087 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.109334279097E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001441 0.000070554 -0.000051758 2 6 0.000109894 -0.000124642 -0.000252261 3 6 -0.000223524 -0.000100847 -0.000003910 4 6 -0.000641800 0.000067649 0.000331928 5 1 0.000018436 0.000009651 -0.000014050 6 1 0.000043379 -0.000015701 -0.000044561 7 1 -0.000013643 -0.000020105 -0.000006190 8 1 -0.000079680 0.000001252 0.000050145 9 6 -0.000614062 0.000236441 0.000331872 10 6 -0.000863184 0.000400823 0.000493017 11 1 -0.000064770 0.000039437 0.000025803 12 1 -0.000101666 0.000027697 0.000075907 13 6 -0.000384506 0.000257434 0.000260963 14 6 -0.000587047 0.000478049 0.000593281 15 1 -0.000055801 0.000049329 0.000042150 16 1 -0.000045991 0.000048521 0.000064635 17 16 0.001397850 -0.000740841 -0.001160522 18 8 0.001844759 -0.000353468 -0.000341775 19 8 0.000259914 -0.000331233 -0.000394674 ------------------------------------------------------------------- Cartesian Forces: Max 0.001844759 RMS 0.000448507 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005667351 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 3.98589 # 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 -1.478000 -1.390506 0.553501 2 6 0 -2.542963 -1.186511 -0.246582 3 6 0 -2.845076 0.142026 -0.763418 4 6 0 -2.066992 1.194170 -0.443254 5 1 0 -1.235954 -2.381727 0.937133 6 1 0 -3.207280 -1.999465 -0.538070 7 1 0 -3.712123 0.241790 -1.413781 8 1 0 -2.274324 2.193881 -0.826531 9 6 0 -0.892802 1.060876 0.433114 10 6 0 -0.128777 2.135339 0.701266 11 1 0 0.757313 2.109735 1.321698 12 1 0 -0.323123 3.117400 0.292721 13 6 0 -0.584214 -0.293535 0.958382 14 6 0 0.476549 -0.543509 1.752440 15 1 0 1.120230 0.224842 2.156656 16 1 0 0.710637 -1.529496 2.127047 17 16 0 2.123546 -0.310208 -0.385962 18 8 0 2.005076 1.093275 -0.517246 19 8 0 1.813740 -1.436798 -1.176669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347551 0.000000 3 C 2.439636 1.457189 0.000000 4 C 2.832134 2.435748 1.347192 0.000000 5 H 1.090082 2.130257 3.442452 3.922134 0.000000 6 H 2.133722 1.089576 2.183565 3.392425 2.491681 7 H 3.394981 2.183880 1.088437 2.134340 4.305932 8 H 3.922557 3.440284 2.130692 1.090555 5.012475 9 C 2.523137 2.869802 2.467254 1.471227 3.496184 10 C 3.778071 4.214427 3.673809 2.439754 4.656754 11 H 4.223558 4.921032 4.603997 3.453985 4.928919 12 H 4.660790 4.872595 4.040857 2.698435 5.611500 13 C 1.471777 2.466991 2.875031 2.525170 2.187639 14 C 2.444406 3.677906 4.222877 3.782882 2.641295 15 H 3.454020 4.602874 4.925173 4.225815 3.719280 16 H 2.699166 4.041988 4.877691 4.662621 2.435449 17 S 3.875663 4.750120 5.003418 4.452757 4.162693 18 O 4.409930 5.094638 4.948681 4.073990 4.969420 19 O 3.719030 4.461901 4.936398 4.745521 3.829058 6 7 8 9 10 6 H 0.000000 7 H 2.458649 0.000000 8 H 4.305550 2.494552 0.000000 9 C 3.957991 3.468500 2.186094 0.000000 10 C 5.301862 4.571577 2.634571 1.345404 0.000000 11 H 6.005186 5.563086 3.716556 2.147689 1.082010 12 H 5.932190 4.760945 2.431624 2.138583 1.081261 13 C 3.468435 3.962013 3.497088 1.485114 2.484544 14 C 4.575679 5.309107 4.659581 2.487929 2.940682 15 H 5.562053 6.008322 4.929454 2.778821 2.707060 16 H 4.761701 5.935969 5.612233 3.485750 4.021006 17 S 5.594143 5.951147 5.079943 3.413080 3.497960 18 O 6.060869 5.849373 4.429476 3.049907 2.669082 19 O 5.092646 5.780056 5.478750 4.019347 4.478859 11 12 13 14 15 11 H 0.000000 12 H 1.800424 0.000000 13 C 2.776221 3.485076 0.000000 14 C 2.702604 4.021506 1.348418 0.000000 15 H 2.093248 3.731544 2.147022 1.080777 0.000000 16 H 3.727570 5.101673 2.137760 1.080417 1.801762 17 S 3.261720 4.265595 3.023160 2.709204 2.785287 18 O 2.443730 3.189615 3.287117 3.188562 2.947351 19 O 4.464949 5.240803 3.408177 3.341515 3.788543 16 17 18 19 16 H 0.000000 17 S 3.130206 0.000000 18 O 3.942941 1.414579 0.000000 19 O 3.484246 1.410817 2.621587 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5320987 0.7452496 0.6444136 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6659326664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000512 0.000262 0.000291 Rot= 1.000000 -0.000019 0.000040 -0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.111482247546E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.89D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.36D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015275 0.000067470 -0.000062820 2 6 0.000098362 -0.000110516 -0.000225905 3 6 -0.000226330 -0.000090018 0.000020255 4 6 -0.000609811 0.000061009 0.000313811 5 1 0.000019410 0.000009840 -0.000015554 6 1 0.000040458 -0.000013066 -0.000039691 7 1 -0.000015710 -0.000018282 -0.000001890 8 1 -0.000075612 -0.000000394 0.000048046 9 6 -0.000568956 0.000218314 0.000293680 10 6 -0.000782886 0.000364676 0.000414581 11 1 -0.000059867 0.000037257 0.000022592 12 1 -0.000091119 0.000024675 0.000063285 13 6 -0.000346938 0.000239660 0.000221613 14 6 -0.000514216 0.000442271 0.000500866 15 1 -0.000051251 0.000046104 0.000038250 16 1 -0.000038310 0.000044262 0.000053370 17 16 0.001281368 -0.000699916 -0.000983797 18 8 0.001690306 -0.000344488 -0.000280649 19 8 0.000235829 -0.000278860 -0.000380044 ------------------------------------------------------------------- Cartesian Forces: Max 0.001690306 RMS 0.000406186 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005887349 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 4.25163 # 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 -1.477738 -1.389581 0.552359 2 6 0 -2.541457 -1.188307 -0.249937 3 6 0 -2.848914 0.140566 -0.763041 4 6 0 -2.076348 1.195321 -0.438368 5 1 0 -1.232270 -2.380692 0.934126 6 1 0 -3.201131 -2.003475 -0.545694 7 1 0 -3.715726 0.238371 -1.414045 8 1 0 -2.288343 2.195410 -0.818066 9 6 0 -0.901346 1.064489 0.437546 10 6 0 -0.140900 2.140764 0.707446 11 1 0 0.747384 2.115704 1.324715 12 1 0 -0.339830 3.123582 0.303105 13 6 0 -0.589209 -0.289833 0.961766 14 6 0 0.468735 -0.536691 1.759926 15 1 0 1.111574 0.233282 2.162235 16 1 0 0.704279 -1.521646 2.136127 17 16 0 2.130910 -0.314433 -0.391374 18 8 0 2.024463 1.089541 -0.520278 19 8 0 1.816438 -1.439893 -1.181124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347475 0.000000 3 C 2.439621 1.457295 0.000000 4 C 2.832242 2.435881 1.347137 0.000000 5 H 1.090093 2.130201 3.442478 3.922254 0.000000 6 H 2.133698 1.089560 2.183623 3.392485 2.491701 7 H 3.394932 2.183911 1.088456 2.134306 4.305921 8 H 3.922666 3.440404 2.130646 1.090546 5.012602 9 C 2.523464 2.870137 2.467400 1.471384 3.496481 10 C 3.778164 4.214495 3.673753 2.439818 4.656827 11 H 4.223118 4.920619 4.603613 3.453842 4.928404 12 H 4.661073 4.872926 4.041108 2.698790 5.611744 13 C 1.471918 2.467134 2.875146 2.525398 2.187690 14 C 2.444258 3.677691 4.222657 3.782831 2.641157 15 H 3.453972 4.602621 4.924561 4.225104 3.719505 16 H 2.699437 4.042180 4.877838 4.662812 2.435773 17 S 3.881870 4.755489 5.014360 4.470189 4.163815 18 O 4.422896 5.109726 4.970844 4.102993 4.976356 19 O 3.722780 4.463368 4.943496 4.759183 3.828055 6 7 8 9 10 6 H 0.000000 7 H 2.458600 0.000000 8 H 4.305578 2.494517 0.000000 9 C 3.958305 3.468659 2.186162 0.000000 10 C 5.301895 4.571565 2.634708 1.345173 0.000000 11 H 6.004734 5.562782 3.716652 2.147191 1.081988 12 H 5.932471 4.761274 2.432125 2.138513 1.081201 13 C 3.468593 3.962144 3.497326 1.485404 2.484645 14 C 4.575506 5.308911 4.659603 2.487889 2.940771 15 H 5.561959 6.007715 4.928649 2.778004 2.706213 16 H 4.761990 5.936146 5.612446 3.485872 4.021032 17 S 5.595296 5.961091 5.100116 3.432654 3.520870 18 O 6.072415 5.871378 4.462277 3.078703 2.702068 19 O 5.088948 5.785816 5.495131 4.034646 4.496551 11 12 13 14 15 11 H 0.000000 12 H 1.800427 0.000000 13 C 2.775756 3.485315 0.000000 14 C 2.702267 4.021653 1.348052 0.000000 15 H 2.092268 3.730519 2.146495 1.080718 0.000000 16 H 3.727004 5.101791 2.137662 1.080345 1.801760 17 S 3.280957 4.290315 3.038197 2.727694 2.803562 18 O 2.467375 3.225703 3.306116 3.203786 2.960139 19 O 4.479327 5.260962 3.420782 3.358846 3.804523 16 17 18 19 16 H 0.000000 17 S 3.143390 0.000000 18 O 3.951919 1.413892 0.000000 19 O 3.499676 1.410410 2.622599 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5268870 0.7408662 0.6410591 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2869321371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000516 0.000267 0.000276 Rot= 1.000000 -0.000017 0.000036 -0.000091 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.113430536287E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.97D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.12D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027810 0.000064025 -0.000073101 2 6 0.000085936 -0.000097043 -0.000200468 3 6 -0.000228348 -0.000080537 0.000041804 4 6 -0.000577004 0.000054712 0.000294920 5 1 0.000020193 0.000010110 -0.000017039 6 1 0.000037286 -0.000010645 -0.000035027 7 1 -0.000017509 -0.000016672 0.000001977 8 1 -0.000071337 -0.000001952 0.000045693 9 6 -0.000525242 0.000201208 0.000257616 10 6 -0.000710980 0.000332347 0.000347318 11 1 -0.000055260 0.000035078 0.000019358 12 1 -0.000082017 0.000021945 0.000052962 13 6 -0.000310941 0.000222113 0.000184816 14 6 -0.000450439 0.000408442 0.000421123 15 1 -0.000047076 0.000042840 0.000034442 16 1 -0.000031819 0.000040453 0.000043846 17 16 0.001173396 -0.000658135 -0.000831585 18 8 0.001548945 -0.000334549 -0.000226008 19 8 0.000214404 -0.000233739 -0.000362647 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548945 RMS 0.000368227 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006207666 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 4.51736 # 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 -1.477248 -1.388619 0.550931 2 6 0 -2.540014 -1.190067 -0.253192 3 6 0 -2.853168 0.139126 -0.762275 4 6 0 -2.086070 1.196478 -0.433310 5 1 0 -1.228063 -2.379637 0.930553 6 1 0 -3.195001 -2.007465 -0.553126 7 1 0 -3.720003 0.234973 -1.413569 8 1 0 -2.302928 2.196916 -0.809298 9 6 0 -0.910027 1.068139 0.441811 10 6 0 -0.153020 2.146227 0.713143 11 1 0 0.737287 2.121927 1.327487 12 1 0 -0.356435 3.129653 0.312677 13 6 0 -0.594130 -0.286042 0.964853 14 6 0 0.461217 -0.529763 1.766862 15 1 0 1.102818 0.241902 2.167769 16 1 0 0.698464 -1.513747 2.144344 17 16 0 2.138336 -0.318828 -0.396403 18 8 0 2.044027 1.085613 -0.522940 19 8 0 1.819141 -1.442758 -1.185790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347408 0.000000 3 C 2.439605 1.457390 0.000000 4 C 2.832335 2.436002 1.347090 0.000000 5 H 1.090103 2.130152 3.442500 3.922359 0.000000 6 H 2.133678 1.089544 2.183677 3.392541 2.491718 7 H 3.394888 2.183939 1.088473 2.134277 4.305910 8 H 3.922758 3.440511 2.130605 1.090537 5.012710 9 C 2.523749 2.870432 2.467527 1.471525 3.496738 10 C 3.778231 4.214546 3.673705 2.439889 4.656870 11 H 4.222694 4.920219 4.603257 3.453724 4.927904 12 H 4.661306 4.873213 4.041343 2.699130 5.611933 13 C 1.472041 2.467258 2.875238 2.525592 2.187736 14 C 2.444129 3.677500 4.222451 3.782768 2.641044 15 H 3.453912 4.602371 4.923977 4.224434 3.719702 16 H 2.699694 4.042362 4.877962 4.662966 2.436095 17 S 3.887717 4.760937 5.025803 4.488109 4.164179 18 O 4.435583 5.124931 4.993560 4.132557 4.982687 19 O 3.726300 4.464955 4.950979 4.773098 3.826499 6 7 8 9 10 6 H 0.000000 7 H 2.458560 0.000000 8 H 4.305605 2.494488 0.000000 9 C 3.958579 3.468800 2.186227 0.000000 10 C 5.301909 4.571560 2.634862 1.344973 0.000000 11 H 6.004288 5.562501 3.716770 2.146749 1.081969 12 H 5.932710 4.761585 2.432624 2.138453 1.081146 13 C 3.468729 3.962251 3.497526 1.485655 2.484727 14 C 4.575355 5.308725 4.659601 2.487842 2.940839 15 H 5.561849 6.007133 4.927892 2.777255 2.705462 16 H 4.762265 5.936297 5.612609 3.485971 4.021041 17 S 5.596475 5.971722 5.120964 3.452361 3.543713 18 O 6.084032 5.894137 4.495888 3.107649 2.734926 19 O 5.085348 5.792131 5.511844 4.049944 4.513998 11 12 13 14 15 11 H 0.000000 12 H 1.800438 0.000000 13 C 2.775336 3.485514 0.000000 14 C 2.701986 4.021758 1.347729 0.000000 15 H 2.091455 3.729597 2.146011 1.080669 0.000000 16 H 3.726512 5.101860 2.137582 1.080279 1.801764 17 S 3.300307 4.314939 3.052943 2.745348 2.821648 18 O 2.491104 3.261683 3.324882 3.218373 2.972817 19 O 4.493768 5.280670 3.433239 3.375747 3.820675 16 17 18 19 16 H 0.000000 17 S 3.155386 0.000000 18 O 3.960002 1.413280 0.000000 19 O 3.514363 1.410048 2.623471 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220861 0.7365000 0.6376526 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9141441680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000520 0.000271 0.000262 Rot= 1.000000 -0.000016 0.000031 -0.000093 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.115199767276E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038508 0.000060479 -0.000082019 2 6 0.000073403 -0.000084442 -0.000176702 3 6 -0.000229230 -0.000072385 0.000060422 4 6 -0.000544209 0.000048895 0.000276208 5 1 0.000020708 0.000010494 -0.000018392 6 1 0.000034037 -0.000008461 -0.000030710 7 1 -0.000018963 -0.000015276 0.000005370 8 1 -0.000066999 -0.000003387 0.000043277 9 6 -0.000483583 0.000185127 0.000224297 10 6 -0.000646034 0.000303045 0.000289456 11 1 -0.000050899 0.000032884 0.000016139 12 1 -0.000074035 0.000019449 0.000044456 13 6 -0.000277293 0.000205127 0.000151307 14 6 -0.000394673 0.000376660 0.000352472 15 1 -0.000043259 0.000039587 0.000030771 16 1 -0.000026351 0.000037056 0.000035807 17 16 0.001073956 -0.000615999 -0.000701624 18 8 0.001419410 -0.000323810 -0.000177316 19 8 0.000195505 -0.000195043 -0.000343216 ------------------------------------------------------------------- Cartesian Forces: Max 0.001419410 RMS 0.000334212 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006620494 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 4.78309 # 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 -1.476527 -1.387623 0.549199 2 6 0 -2.538660 -1.191782 -0.256325 3 6 0 -2.857847 0.137709 -0.761106 4 6 0 -2.096136 1.197634 -0.428098 5 1 0 -1.223325 -2.378565 0.926385 6 1 0 -3.188943 -2.011413 -0.560318 7 1 0 -3.724976 0.231602 -1.412322 8 1 0 -2.318035 2.198387 -0.800260 9 6 0 -0.918813 1.071815 0.445883 10 6 0 -0.165124 2.151721 0.718354 11 1 0 0.727082 2.128372 1.329946 12 1 0 -0.372961 3.135629 0.321495 13 6 0 -0.598950 -0.282180 0.967617 14 6 0 0.453989 -0.522744 1.773253 15 1 0 1.093993 0.250680 2.173216 16 1 0 0.693168 -1.505810 2.151732 17 16 0 2.145812 -0.323373 -0.401061 18 8 0 2.063745 1.081500 -0.525207 19 8 0 1.821853 -1.445403 -1.190636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347349 0.000000 3 C 2.439587 1.457474 0.000000 4 C 2.832416 2.436112 1.347049 0.000000 5 H 1.090112 2.130108 3.442516 3.922451 0.000000 6 H 2.133661 1.089530 2.183727 3.392594 2.491734 7 H 3.394846 2.183964 1.088490 2.134252 4.305900 8 H 3.922837 3.440608 2.130569 1.090528 5.012802 9 C 2.523996 2.870691 2.467637 1.471653 3.496960 10 C 3.778273 4.214579 3.673663 2.439967 4.656883 11 H 4.222284 4.919832 4.602929 3.453629 4.927416 12 H 4.661493 4.873460 4.041561 2.699453 5.612072 13 C 1.472148 2.467364 2.875310 2.525755 2.187779 14 C 2.444017 3.677329 4.222255 3.782696 2.640955 15 H 3.453845 4.602123 4.923419 4.223800 3.719877 16 H 2.699936 4.042531 4.878062 4.663084 2.436416 17 S 3.893195 4.766483 5.037741 4.506476 4.163774 18 O 4.447971 5.140256 5.016818 4.162635 4.988386 19 O 3.729568 4.466691 4.958864 4.787249 3.824353 6 7 8 9 10 6 H 0.000000 7 H 2.458528 0.000000 8 H 4.305632 2.494462 0.000000 9 C 3.958816 3.468924 2.186290 0.000000 10 C 5.301902 4.571562 2.635032 1.344799 0.000000 11 H 6.003846 5.562246 3.716910 2.146358 1.081953 12 H 5.932908 4.761879 2.433120 2.138401 1.081096 13 C 3.468847 3.962337 3.497693 1.485873 2.484796 14 C 4.575221 5.308547 4.659576 2.487793 2.940898 15 H 5.561728 6.006572 4.927177 2.776568 2.704803 16 H 4.762524 5.936419 5.612725 3.486051 4.021041 17 S 5.597719 5.983043 5.142428 3.472145 3.566456 18 O 6.095742 5.917651 4.530242 3.136680 2.767612 19 O 5.081903 5.799034 5.528858 4.065197 4.531183 11 12 13 14 15 11 H 0.000000 12 H 1.800454 0.000000 13 C 2.774960 3.485679 0.000000 14 C 2.701762 4.021833 1.347443 0.000000 15 H 2.090803 3.728774 2.145569 1.080630 0.000000 16 H 3.726092 5.101897 2.137514 1.080218 1.801771 17 S 3.319674 4.339470 3.067359 2.762184 2.839501 18 O 2.514796 3.297558 3.343365 3.232310 2.985325 19 O 4.508184 5.299963 3.445494 3.392196 3.836923 16 17 18 19 16 H 0.000000 17 S 3.166242 0.000000 18 O 3.967198 1.412733 0.000000 19 O 3.528315 1.409726 2.624222 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5177034 0.7321560 0.6341990 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5480231563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000524 0.000275 0.000248 Rot= 1.000000 -0.000014 0.000026 -0.000094 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.116808339164E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047063 0.000057012 -0.000089239 2 6 0.000061347 -0.000072812 -0.000155048 3 6 -0.000228739 -0.000065450 0.000076017 4 6 -0.000512047 0.000043614 0.000258349 5 1 0.000020906 0.000010999 -0.000019546 6 1 0.000030840 -0.000006507 -0.000026814 7 1 -0.000020024 -0.000014077 0.000008287 8 1 -0.000062700 -0.000004695 0.000040932 9 6 -0.000444363 0.000170026 0.000194039 10 6 -0.000586812 0.000276197 0.000239323 11 1 -0.000046745 0.000030676 0.000012949 12 1 -0.000066929 0.000017150 0.000037383 13 6 -0.000246467 0.000188885 0.000121455 14 6 -0.000345928 0.000346863 0.000293471 15 1 -0.000039768 0.000036381 0.000027278 16 1 -0.000021753 0.000034018 0.000029029 17 16 0.000982864 -0.000573984 -0.000591281 18 8 0.001300344 -0.000312433 -0.000134101 19 8 0.000178913 -0.000161863 -0.000322482 ------------------------------------------------------------------- Cartesian Forces: Max 0.001300344 RMS 0.000303699 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007139522 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 5.04883 # 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 -1.475581 -1.386596 0.547159 2 6 0 -2.537413 -1.193447 -0.259323 3 6 0 -2.862956 0.136316 -0.759524 4 6 0 -2.106531 1.198785 -0.422734 5 1 0 -1.218068 -2.377473 0.921612 6 1 0 -3.182998 -2.015304 -0.567246 7 1 0 -3.730652 0.228263 -1.410287 8 1 0 -2.333635 2.199815 -0.790963 9 6 0 -0.927680 1.075507 0.449744 10 6 0 -0.177190 2.157233 0.723070 11 1 0 0.716839 2.134996 1.332015 12 1 0 -0.389410 3.141515 0.329599 13 6 0 -0.603653 -0.278259 0.970040 14 6 0 0.447047 -0.515651 1.779107 15 1 0 1.085128 0.259590 2.178537 16 1 0 0.688368 -1.497848 2.158322 17 16 0 2.153333 -0.328048 -0.405364 18 8 0 2.083588 1.077213 -0.527052 19 8 0 1.824581 -1.447833 -1.195633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347296 0.000000 3 C 2.439568 1.457549 0.000000 4 C 2.832488 2.436213 1.347013 0.000000 5 H 1.090122 2.130070 3.442530 3.922532 0.000000 6 H 2.133647 1.089517 2.183774 3.392644 2.491750 7 H 3.394807 2.183987 1.088506 2.134232 4.305891 8 H 3.922903 3.440696 2.130539 1.090518 5.012880 9 C 2.524210 2.870917 2.467732 1.471769 3.497150 10 C 3.778292 4.214594 3.673626 2.440051 4.656867 11 H 4.221885 4.919456 4.602628 3.453557 4.926934 12 H 4.661640 4.873668 4.041762 2.699761 5.612164 13 C 1.472242 2.467454 2.875363 2.525890 2.187819 14 C 2.443918 3.677173 4.222064 3.782612 2.640887 15 H 3.453774 4.601878 4.922882 4.223196 3.720037 16 H 2.700166 4.042688 4.878137 4.663169 2.436737 17 S 3.898313 4.772142 5.050170 4.525258 4.162614 18 O 4.460042 5.155699 5.040598 4.193180 4.993438 19 O 3.732579 4.468599 4.967164 4.801625 3.821606 6 7 8 9 10 6 H 0.000000 7 H 2.458503 0.000000 8 H 4.305659 2.494441 0.000000 9 C 3.959020 3.469033 2.186351 0.000000 10 C 5.301874 4.571568 2.635216 1.344647 0.000000 11 H 6.003409 5.562017 3.717072 2.146011 1.081940 12 H 5.933064 4.762158 2.433612 2.138354 1.081049 13 C 3.468947 3.962404 3.497831 1.486063 2.484851 14 C 4.575102 5.308372 4.659528 2.487743 2.940951 15 H 5.561598 6.006029 4.926494 2.775940 2.704234 16 H 4.762768 5.936512 5.612797 3.486116 4.021039 17 S 5.599060 5.995051 5.164461 3.491965 3.589056 18 O 6.107554 5.941904 4.565276 3.165734 2.800065 19 O 5.078655 5.806547 5.546157 4.080374 4.548078 11 12 13 14 15 11 H 0.000000 12 H 1.800473 0.000000 13 C 2.774622 3.485817 0.000000 14 C 2.701594 4.021890 1.347188 0.000000 15 H 2.090308 3.728046 2.145164 1.080597 0.000000 16 H 3.725742 5.101914 2.137459 1.080163 1.801781 17 S 3.338951 4.363896 3.081426 2.778222 2.857084 18 O 2.538314 3.333304 3.361526 3.245590 2.997606 19 O 4.522474 5.318854 3.457508 3.408173 3.853195 16 17 18 19 16 H 0.000000 17 S 3.176011 0.000000 18 O 3.973514 1.412244 0.000000 19 O 3.541539 1.409440 2.624871 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5137440 0.7278380 0.6307033 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1889674659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000528 0.000279 0.000233 Rot= 1.000000 -0.000013 0.000021 -0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.118272435428E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.42D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053376 0.000053710 -0.000094684 2 6 0.000050136 -0.000062180 -0.000135665 3 6 -0.000226780 -0.000059569 0.000088694 4 6 -0.000480928 0.000038864 0.000241741 5 1 0.000020777 0.000011618 -0.000020471 6 1 0.000027789 -0.000004762 -0.000023360 7 1 -0.000020686 -0.000013056 0.000010760 8 1 -0.000058506 -0.000005894 0.000038752 9 6 -0.000407741 0.000155851 0.000166887 10 6 -0.000532320 0.000251391 0.000195492 11 1 -0.000042774 0.000028459 0.000009796 12 1 -0.000060504 0.000015021 0.000031424 13 6 -0.000218637 0.000173483 0.000095332 14 6 -0.000303333 0.000318925 0.000242886 15 1 -0.000036575 0.000033243 0.000023977 16 1 -0.000017897 0.000031288 0.000023315 17 16 0.000899748 -0.000532538 -0.000497865 18 8 0.001190459 -0.000300523 -0.000095904 19 8 0.000164396 -0.000133331 -0.000301105 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190459 RMS 0.000276256 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007782104 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 5.31456 # 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 -1.474422 -1.385538 0.544811 2 6 0 -2.536289 -1.195058 -0.262182 3 6 0 -2.868494 0.134951 -0.757525 4 6 0 -2.117242 1.199927 -0.417217 5 1 0 -1.212314 -2.376359 0.916238 6 1 0 -3.177197 -2.019127 -0.573901 7 1 0 -3.737033 0.224956 -1.407460 8 1 0 -2.349704 2.201196 -0.781400 9 6 0 -0.936607 1.079206 0.453382 10 6 0 -0.189184 2.162746 0.727272 11 1 0 0.706634 2.141757 1.333606 12 1 0 -0.405767 3.147308 0.337009 13 6 0 -0.608232 -0.274293 0.972116 14 6 0 0.440382 -0.508503 1.784431 15 1 0 1.076248 0.268605 2.183697 16 1 0 0.684038 -1.489873 2.164147 17 16 0 2.160895 -0.332835 -0.409330 18 8 0 2.103524 1.072766 -0.528452 19 8 0 1.827333 -1.450057 -1.200754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347250 0.000000 3 C 2.439550 1.457618 0.000000 4 C 2.832551 2.436307 1.346983 0.000000 5 H 1.090131 2.130036 3.442541 3.922603 0.000000 6 H 2.133634 1.089505 2.183819 3.392692 2.491765 7 H 3.394770 2.184008 1.088521 2.134215 4.305882 8 H 3.922960 3.440777 2.130513 1.090508 5.012947 9 C 2.524394 2.871114 2.467813 1.471875 3.497310 10 C 3.778286 4.214590 3.673592 2.440140 4.656821 11 H 4.221494 4.919088 4.602352 3.453506 4.926452 12 H 4.661749 4.873839 4.041946 2.700056 5.612212 13 C 1.472325 2.467530 2.875400 2.526001 2.187857 14 C 2.443833 3.677031 4.221876 3.782516 2.640842 15 H 3.453701 4.601636 4.922361 4.222617 3.720188 16 H 2.700385 4.042832 4.878186 4.663221 2.437064 17 S 3.903088 4.777930 5.063084 4.544434 4.160728 18 O 4.471783 5.171246 5.064873 4.224146 4.997837 19 O 3.735337 4.470697 4.975891 4.816224 3.818265 6 7 8 9 10 6 H 0.000000 7 H 2.458484 0.000000 8 H 4.305685 2.494426 0.000000 9 C 3.959194 3.469130 2.186411 0.000000 10 C 5.301823 4.571580 2.635415 1.344513 0.000000 11 H 6.002972 5.561812 3.717255 2.145705 1.081930 12 H 5.933181 4.762421 2.434103 2.138313 1.081007 13 C 3.469034 3.962453 3.497941 1.486228 2.484896 14 C 4.574996 5.308195 4.659457 2.487692 2.941006 15 H 5.561462 6.005497 4.925836 2.775365 2.703750 16 H 4.762998 5.936572 5.612827 3.486169 4.021039 17 S 5.600525 6.007741 5.187028 3.511787 3.611462 18 O 6.119467 5.966871 4.600932 3.194751 2.832209 19 O 5.075638 5.814685 5.563735 4.095448 4.564644 11 12 13 14 15 11 H 0.000000 12 H 1.800493 0.000000 13 C 2.774318 3.485930 0.000000 14 C 2.701483 4.021934 1.346960 0.000000 15 H 2.089968 3.727407 2.144793 1.080572 0.000000 16 H 3.725459 5.101917 2.137413 1.080111 1.801793 17 S 3.358020 4.388185 3.095138 2.793495 2.874366 18 O 2.561503 3.368870 3.379332 3.258202 3.009605 19 O 4.536526 5.337342 3.469259 3.423666 3.869424 16 17 18 19 16 H 0.000000 17 S 3.184749 0.000000 18 O 3.978963 1.411806 0.000000 19 O 3.554049 1.409184 2.625435 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5102118 0.7235488 0.6271707 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8373185049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000531 0.000282 0.000217 Rot= 1.000000 -0.000011 0.000015 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.119606177531E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057530 0.000050602 -0.000098453 2 6 0.000039953 -0.000052495 -0.000118530 3 6 -0.000223424 -0.000054572 0.000098740 4 6 -0.000451088 0.000034614 0.000226571 5 1 0.000020338 0.000012328 -0.000021157 6 1 0.000024935 -0.000003198 -0.000020338 7 1 -0.000020961 -0.000012189 0.000012833 8 1 -0.000054451 -0.000007011 0.000036782 9 6 -0.000373696 0.000142518 0.000142692 10 6 -0.000481786 0.000228322 0.000156790 11 1 -0.000038967 0.000026249 0.000006664 12 1 -0.000054623 0.000013047 0.000026335 13 6 -0.000193778 0.000158931 0.000072784 14 6 -0.000266127 0.000292703 0.000199614 15 1 -0.000033650 0.000030195 0.000020900 16 1 -0.000014681 0.000028821 0.000018510 17 16 0.000824120 -0.000492050 -0.000418830 18 8 0.001088630 -0.000288173 -0.000062269 19 8 0.000151727 -0.000108645 -0.000279638 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088630 RMS 0.000251492 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 45 Maximum DWI gradient std dev = 0.008564004 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 5.58030 # 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 -1.473067 -1.384448 0.542159 2 6 0 -2.535300 -1.196613 -0.264903 3 6 0 -2.874461 0.133613 -0.755107 4 6 0 -2.128263 1.201059 -0.411536 5 1 0 -1.206094 -2.375216 0.910271 6 1 0 -3.171562 -2.022870 -0.580287 7 1 0 -3.744115 0.221685 -1.403839 8 1 0 -2.366232 2.202532 -0.771549 9 6 0 -0.945574 1.082904 0.456788 10 6 0 -0.201070 2.168242 0.730930 11 1 0 0.696556 2.148605 1.334616 12 1 0 -0.422003 3.153001 0.343725 13 6 0 -0.612682 -0.270293 0.973843 14 6 0 0.433982 -0.501318 1.789240 15 1 0 1.067373 0.277698 2.188668 16 1 0 0.680148 -1.481899 2.169239 17 16 0 2.168498 -0.337713 -0.412976 18 8 0 2.123515 1.068171 -0.529383 19 8 0 1.830118 -1.452075 -1.205976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347209 0.000000 3 C 2.439531 1.457680 0.000000 4 C 2.832607 2.436393 1.346956 0.000000 5 H 1.090139 2.130007 3.442551 3.922667 0.000000 6 H 2.133624 1.089493 2.183861 3.392737 2.491782 7 H 3.394736 2.184028 1.088535 2.134201 4.305874 8 H 3.923009 3.440852 2.130491 1.090498 5.013005 9 C 2.524552 2.871283 2.467883 1.471972 3.497444 10 C 3.778256 4.214566 3.673559 2.440235 4.656742 11 H 4.221104 4.918724 4.602097 3.453476 4.925962 12 H 4.661819 4.873972 4.042114 2.700338 5.612216 13 C 1.472398 2.467594 2.875421 2.526091 2.187894 14 C 2.443760 3.676898 4.221686 3.782407 2.640820 15 H 3.453630 4.601398 4.921852 4.222055 3.720337 16 H 2.700596 4.042962 4.878208 4.663243 2.437401 17 S 3.907549 4.783864 5.076479 4.563988 4.158158 18 O 4.483185 5.186883 5.089608 4.255486 5.001581 19 O 3.737858 4.473003 4.985053 4.831050 3.814351 6 7 8 9 10 6 H 0.000000 7 H 2.458471 0.000000 8 H 4.305712 2.494415 0.000000 9 C 3.959340 3.469216 2.186469 0.000000 10 C 5.301747 4.571596 2.635630 1.344395 0.000000 11 H 6.002532 5.561629 3.717460 2.145435 1.081922 12 H 5.933255 4.762670 2.434595 2.138274 1.080967 13 C 3.469108 3.962484 3.498027 1.486372 2.484931 14 C 4.574901 5.308011 4.659360 2.487641 2.941064 15 H 5.561321 6.004970 4.925192 2.774837 2.703351 16 H 4.763214 5.936597 5.612815 3.486211 4.021045 17 S 5.602141 6.021107 5.210106 3.531584 3.633619 18 O 6.131473 5.992519 4.637159 3.223671 2.863955 19 O 5.072878 5.823461 5.581598 4.110398 4.580833 11 12 13 14 15 11 H 0.000000 12 H 1.800515 0.000000 13 C 2.774046 3.486022 0.000000 14 C 2.701429 4.021974 1.346756 0.000000 15 H 2.089786 3.726852 2.144454 1.080552 0.000000 16 H 3.725241 5.101915 2.137375 1.080063 1.801805 17 S 3.376754 4.412299 3.108501 2.808037 2.891325 18 O 2.584190 3.404188 3.396756 3.270142 3.021272 19 O 4.550216 5.355404 3.480732 3.438671 3.885550 16 17 18 19 16 H 0.000000 17 S 3.192519 0.000000 18 O 3.983557 1.411412 0.000000 19 O 3.565865 1.408955 2.625929 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5071101 0.7192897 0.6236060 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4933703495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000533 0.000283 0.000201 Rot= 1.000000 -0.000009 0.000010 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.120821872329E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059737 0.000047668 -0.000100764 2 6 0.000030815 -0.000043685 -0.000103475 3 6 -0.000218843 -0.000050293 0.000106521 4 6 -0.000422614 0.000030816 0.000212869 5 1 0.000019623 0.000013102 -0.000021633 6 1 0.000022301 -0.000001788 -0.000017714 7 1 -0.000020891 -0.000011454 0.000014570 8 1 -0.000050547 -0.000008080 0.000035047 9 6 -0.000342122 0.000129971 0.000121168 10 6 -0.000434611 0.000206756 0.000122258 11 1 -0.000035337 0.000024062 0.000003567 12 1 -0.000049182 0.000011216 0.000021934 13 6 -0.000171727 0.000145215 0.000053528 14 6 -0.000233671 0.000268069 0.000162715 15 1 -0.000030970 0.000027259 0.000018065 16 1 -0.000012010 0.000026577 0.000014477 17 16 0.000755385 -0.000452855 -0.000351907 18 8 0.000993955 -0.000275437 -0.000032734 19 8 0.000140710 -0.000087120 -0.000258491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993955 RMS 0.000229064 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009511912 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 5.84603 # 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 -1.471536 -1.383328 0.539208 2 6 0 -2.534459 -1.198109 -0.267489 3 6 0 -2.880854 0.132305 -0.752266 4 6 0 -2.139591 1.202180 -0.405673 5 1 0 -1.199441 -2.374042 0.903722 6 1 0 -3.166111 -2.026525 -0.586415 7 1 0 -3.751894 0.218453 -1.399419 8 1 0 -2.383213 2.203823 -0.761376 9 6 0 -0.954565 1.086589 0.459957 10 6 0 -0.212802 2.173697 0.734006 11 1 0 0.686699 2.155490 1.334931 12 1 0 -0.438076 3.158581 0.349732 13 6 0 -0.617007 -0.266271 0.975224 14 6 0 0.427832 -0.494114 1.793548 15 1 0 1.058521 0.286839 2.193427 16 1 0 0.676665 -1.473939 2.173633 17 16 0 2.176148 -0.342665 -0.416318 18 8 0 2.143521 1.063442 -0.529822 19 8 0 1.832949 -1.453890 -1.211280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347172 0.000000 3 C 2.439514 1.457737 0.000000 4 C 2.832658 2.436473 1.346934 0.000000 5 H 1.090147 2.129983 3.442560 3.922724 0.000000 6 H 2.133616 1.089482 2.183901 3.392779 2.491800 7 H 3.394703 2.184046 1.088548 2.134190 4.305868 8 H 3.923051 3.440921 2.130474 1.090488 5.013054 9 C 2.524684 2.871426 2.467941 1.472061 3.497551 10 C 3.778199 4.214517 3.673526 2.440334 4.656629 11 H 4.220709 4.918357 4.601859 3.453465 4.925457 12 H 4.661853 4.874066 4.042265 2.700610 5.612174 13 C 1.472462 2.467646 2.875428 2.526161 2.187931 14 C 2.443700 3.676772 4.221490 3.782281 2.640822 15 H 3.453561 4.601161 4.921348 4.221504 3.720487 16 H 2.700800 4.043077 4.878201 4.663232 2.437752 17 S 3.911727 4.789964 5.090356 4.583913 4.154949 18 O 4.494235 5.202589 5.114768 4.287157 5.004673 19 O 3.740161 4.475536 4.994662 4.846110 3.809896 6 7 8 9 10 6 H 0.000000 7 H 2.458463 0.000000 8 H 4.305739 2.494410 0.000000 9 C 3.959458 3.469292 2.186527 0.000000 10 C 5.301642 4.571614 2.635860 1.344291 0.000000 11 H 6.002080 5.561464 3.717687 2.145198 1.081917 12 H 5.933284 4.762905 2.435093 2.138237 1.080931 13 C 3.469170 3.962499 3.498089 1.486498 2.484957 14 C 4.574815 5.307814 4.659235 2.487591 2.941132 15 H 5.561177 6.004440 4.924553 2.774353 2.703037 16 H 4.763417 5.936583 5.612759 3.486244 4.021060 17 S 5.603932 6.035148 5.233683 3.551336 3.655462 18 O 6.143557 6.018814 4.673907 3.252435 2.895200 19 O 5.070402 5.832889 5.599759 4.125203 4.596588 11 12 13 14 15 11 H 0.000000 12 H 1.800535 0.000000 13 C 2.773800 3.486096 0.000000 14 C 2.701434 4.022012 1.346572 0.000000 15 H 2.089767 3.726382 2.144142 1.080536 0.000000 16 H 3.725087 5.101912 2.137343 1.080018 1.801817 17 S 3.395012 4.436183 3.121528 2.821888 2.907943 18 O 2.606185 3.439166 3.413769 3.281405 3.032560 19 O 4.563409 5.373006 3.491922 3.453188 3.901525 16 17 18 19 16 H 0.000000 17 S 3.199387 0.000000 18 O 3.987310 1.411058 0.000000 19 O 3.577014 1.408748 2.626367 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5044432 0.7150615 0.6200140 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1573895506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000534 0.000284 0.000184 Rot= 1.000000 -0.000008 0.000005 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.121930307730E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.24D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060264 0.000044872 -0.000101877 2 6 0.000022659 -0.000035646 -0.000090285 3 6 -0.000213283 -0.000046627 0.000112444 4 6 -0.000395517 0.000027438 0.000200584 5 1 0.000018677 0.000013927 -0.000021935 6 1 0.000019881 -0.000000506 -0.000015442 7 1 -0.000020523 -0.000010833 0.000016040 8 1 -0.000046789 -0.000009125 0.000033549 9 6 -0.000312844 0.000118170 0.000101987 10 6 -0.000390386 0.000186512 0.000091158 11 1 -0.000031904 0.000021911 0.000000502 12 1 -0.000044105 0.000009517 0.000018080 13 6 -0.000152233 0.000132267 0.000037180 14 6 -0.000205421 0.000244918 0.000131366 15 1 -0.000028516 0.000024450 0.000015481 16 1 -0.000009811 0.000024521 0.000011108 17 16 0.000692945 -0.000415191 -0.000295099 18 8 0.000905736 -0.000262364 -0.000006849 19 8 0.000131169 -0.000068211 -0.000237994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905736 RMS 0.000208692 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010650615 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 6.11177 # 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 -1.469848 -1.382179 0.535961 2 6 0 -2.533778 -1.199542 -0.269943 3 6 0 -2.887677 0.131028 -0.748995 4 6 0 -2.151224 1.203290 -0.399609 5 1 0 -1.192392 -2.372833 0.896595 6 1 0 -3.160864 -2.030084 -0.592300 7 1 0 -3.760371 0.215266 -1.394187 8 1 0 -2.400645 2.205073 -0.750839 9 6 0 -0.963561 1.090252 0.462879 10 6 0 -0.224325 2.179086 0.736447 11 1 0 0.677164 2.162359 1.334423 12 1 0 -0.453934 3.164029 0.354996 13 6 0 -0.621209 -0.262241 0.976261 14 6 0 0.421916 -0.486913 1.797371 15 1 0 1.049702 0.295998 2.197958 16 1 0 0.673551 -1.466010 2.177367 17 16 0 2.183849 -0.347672 -0.419370 18 8 0 2.163501 1.058595 -0.529743 19 8 0 1.835840 -1.455496 -1.216651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347139 0.000000 3 C 2.439497 1.457790 0.000000 4 C 2.832705 2.436548 1.346914 0.000000 5 H 1.090154 2.129962 3.442569 3.922775 0.000000 6 H 2.133609 1.089472 2.183939 3.392817 2.491820 7 H 3.394672 2.184064 1.088561 2.134182 4.305863 8 H 3.923087 3.440987 2.130461 1.090478 5.013097 9 C 2.524793 2.871544 2.467989 1.472143 3.497633 10 C 3.778112 4.214442 3.673489 2.440439 4.656477 11 H 4.220303 4.917979 4.601633 3.453471 4.924927 12 H 4.661849 4.874120 4.042399 2.700873 5.612085 13 C 1.472520 2.467687 2.875421 2.526212 2.187967 14 C 2.443650 3.676650 4.221283 3.782137 2.640849 15 H 3.453497 4.600924 4.920843 4.220955 3.720644 16 H 2.701000 4.043178 4.878162 4.663188 2.438124 17 S 3.915656 4.796250 5.104721 4.604208 4.151150 18 O 4.504922 5.218343 5.140315 4.319111 5.007111 19 O 3.742272 4.478318 5.004735 4.861418 3.804932 6 7 8 9 10 6 H 0.000000 7 H 2.458460 0.000000 8 H 4.305766 2.494411 0.000000 9 C 3.959550 3.469358 2.186583 0.000000 10 C 5.301504 4.571632 2.636108 1.344198 0.000000 11 H 6.001608 5.561313 3.717936 2.144990 1.081914 12 H 5.933266 4.763126 2.435601 2.138202 1.080897 13 C 3.469222 3.962497 3.498129 1.486608 2.484976 14 C 4.574736 5.307601 4.659079 2.487542 2.941214 15 H 5.561030 6.003901 4.923907 2.773908 2.702809 16 H 4.763609 5.936527 5.612657 3.486270 4.021089 17 S 5.605922 6.049870 5.257753 3.571019 3.676917 18 O 6.155705 6.045720 4.711127 3.280978 2.925825 19 O 5.068236 5.842992 5.618234 4.139843 4.611840 11 12 13 14 15 11 H 0.000000 12 H 1.800556 0.000000 13 C 2.773578 3.486155 0.000000 14 C 2.701503 4.022056 1.346406 0.000000 15 H 2.089924 3.725994 2.143855 1.080525 0.000000 16 H 3.725001 5.101913 2.137316 1.079976 1.801828 17 S 3.412645 4.459774 3.134236 2.835089 2.924210 18 O 2.627281 3.473698 3.430344 3.291985 3.043428 19 O 4.575958 5.390098 3.502830 3.467227 3.917308 16 17 18 19 16 H 0.000000 17 S 3.205420 0.000000 18 O 3.990241 1.410738 0.000000 19 O 3.587532 1.408560 2.626759 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5022174 0.7108643 0.6163995 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8296422224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000535 0.000284 0.000166 Rot= 1.000000 -0.000005 -0.000001 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.122941057930E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059398 0.000042171 -0.000102079 2 6 0.000015364 -0.000028281 -0.000078706 3 6 -0.000207026 -0.000043481 0.000116918 4 6 -0.000369744 0.000024448 0.000189631 5 1 0.000017545 0.000014789 -0.000022108 6 1 0.000017656 0.000000667 -0.000013473 7 1 -0.000019896 -0.000010317 0.000017309 8 1 -0.000043163 -0.000010174 0.000032275 9 6 -0.000285687 0.000107099 0.000084810 10 6 -0.000348808 0.000167443 0.000062908 11 1 -0.000028703 0.000019806 -0.000002533 12 1 -0.000039347 0.000007948 0.000014670 13 6 -0.000135020 0.000120035 0.000023343 14 6 -0.000180905 0.000223159 0.000104848 15 1 -0.000026282 0.000021777 0.000013154 16 1 -0.000008018 0.000022628 0.000008307 17 16 0.000636207 -0.000379235 -0.000246710 18 8 0.000823478 -0.000249015 0.000015802 19 8 0.000122952 -0.000051466 -0.000218367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823478 RMS 0.000190148 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012012985 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 6.37750 # 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 -1.468025 -1.381003 0.532419 2 6 0 -2.533271 -1.200911 -0.272270 3 6 0 -2.894933 0.129788 -0.745280 4 6 0 -2.163162 1.204390 -0.393318 5 1 0 -1.184981 -2.371590 0.888892 6 1 0 -3.155841 -2.033537 -0.597954 7 1 0 -3.769556 0.212132 -1.388121 8 1 0 -2.418529 2.206285 -0.739891 9 6 0 -0.972543 1.093879 0.465543 10 6 0 -0.235580 2.184381 0.738193 11 1 0 0.668061 2.169157 1.332952 12 1 0 -0.469512 3.169324 0.359470 13 6 0 -0.625292 -0.258215 0.976958 14 6 0 0.416214 -0.479736 1.800727 15 1 0 1.040919 0.305145 2.202253 16 1 0 0.670766 -1.458130 2.180477 17 16 0 2.191608 -0.352716 -0.422141 18 8 0 2.183407 1.053647 -0.529117 19 8 0 1.838808 -1.456888 -1.222077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347110 0.000000 3 C 2.439482 1.457841 0.000000 4 C 2.832748 2.436617 1.346898 0.000000 5 H 1.090160 2.129946 3.442579 3.922822 0.000000 6 H 2.133604 1.089463 2.183976 3.392853 2.491843 7 H 3.394643 2.184082 1.088573 2.134177 4.305861 8 H 3.923119 3.441049 2.130453 1.090467 5.013134 9 C 2.524880 2.871637 2.468025 1.472220 3.497689 10 C 3.777993 4.214335 3.673446 2.440548 4.656280 11 H 4.219876 4.917583 4.601413 3.453493 4.924361 12 H 4.661804 4.874131 4.042514 2.701131 5.611943 13 C 1.472572 2.467717 2.875400 2.526245 2.188003 14 C 2.443613 3.676530 4.221062 3.781970 2.640905 15 H 3.453439 4.600685 4.920329 4.220399 3.720813 16 H 2.701198 4.043264 4.878089 4.663109 2.438524 17 S 3.919372 4.802747 5.119583 4.624871 4.146807 18 O 4.515234 5.234123 5.166215 4.351302 5.008894 19 O 3.744217 4.481375 5.015295 4.876987 3.799495 6 7 8 9 10 6 H 0.000000 7 H 2.458462 0.000000 8 H 4.305794 2.494419 0.000000 9 C 3.959614 3.469414 2.186640 0.000000 10 C 5.301325 4.571648 2.636376 1.344116 0.000000 11 H 6.001105 5.561172 3.718211 2.144808 1.081913 12 H 5.933194 4.763335 2.436125 2.138168 1.080865 13 C 3.469264 3.962477 3.498147 1.486704 2.484987 14 C 4.574663 5.307363 4.658885 2.487494 2.941315 15 H 5.560880 6.003342 4.923243 2.773498 2.702675 16 H 4.763790 5.936424 5.612506 3.486289 4.021136 17 S 5.608144 6.065283 5.282312 3.590609 3.697902 18 O 6.167901 6.073204 4.748770 3.309227 2.955695 19 O 5.066415 5.853797 5.637043 4.154295 4.626509 11 12 13 14 15 11 H 0.000000 12 H 1.800576 0.000000 13 C 2.773379 3.486199 0.000000 14 C 2.701643 4.022110 1.346254 0.000000 15 H 2.090275 3.725691 2.143591 1.080517 0.000000 16 H 3.724985 5.101924 2.137293 1.079936 1.801839 17 S 3.429488 4.482995 3.146639 2.847684 2.940121 18 O 2.647250 3.507657 3.446452 3.301879 3.053836 19 O 4.587703 5.406613 3.513454 3.480797 3.932864 16 17 18 19 16 H 0.000000 17 S 3.210688 0.000000 18 O 3.992368 1.410449 0.000000 19 O 3.597457 1.408390 2.627114 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004419 0.7066981 0.6127672 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5104269620 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000535 0.000282 0.000147 Rot= 1.000000 -0.000003 -0.000007 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.123862767755E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.15D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057397 0.000039529 -0.000101643 2 6 0.000008802 -0.000021501 -0.000068487 3 6 -0.000200344 -0.000040809 0.000120296 4 6 -0.000345236 0.000021836 0.000179919 5 1 0.000016264 0.000015684 -0.000022197 6 1 0.000015609 0.000001739 -0.000011773 7 1 -0.000019052 -0.000009895 0.000018451 8 1 -0.000039656 -0.000011240 0.000031217 9 6 -0.000260468 0.000096779 0.000069330 10 6 -0.000309681 0.000149401 0.000037041 11 1 -0.000025789 0.000017756 -0.000005537 12 1 -0.000034873 0.000006504 0.000011624 13 6 -0.000119830 0.000108471 0.000011668 14 6 -0.000159699 0.000202724 0.000082494 15 1 -0.000024251 0.000019246 0.000011073 16 1 -0.000006580 0.000020874 0.000006000 17 16 0.000584625 -0.000345148 -0.000205337 18 8 0.000746830 -0.000235437 0.000035608 19 8 0.000115932 -0.000036513 -0.000199746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746830 RMS 0.000173259 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013633016 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 6.64323 # 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 -1.466089 -1.379805 0.528580 2 6 0 -2.532956 -1.202211 -0.274471 3 6 0 -2.902634 0.128590 -0.741101 4 6 0 -2.175406 1.205478 -0.386776 5 1 0 -1.177240 -2.370313 0.880603 6 1 0 -3.151068 -2.036872 -0.603390 7 1 0 -3.779464 0.209063 -1.381186 8 1 0 -2.436864 2.207463 -0.728479 9 6 0 -0.981486 1.097456 0.467933 10 6 0 -0.246497 2.189550 0.739169 11 1 0 0.659507 2.175823 1.330363 12 1 0 -0.484731 3.174440 0.363086 13 6 0 -0.629260 -0.254211 0.977313 14 6 0 0.410703 -0.472607 1.803635 15 1 0 1.032174 0.314243 2.206308 16 1 0 0.668265 -1.450320 2.183002 17 16 0 2.199432 -0.357778 -0.424637 18 8 0 2.203188 1.048617 -0.527912 19 8 0 1.841870 -1.458053 -1.227548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347084 0.000000 3 C 2.439469 1.457888 0.000000 4 C 2.832789 2.436682 1.346883 0.000000 5 H 1.090165 2.129935 3.442590 3.922864 0.000000 6 H 2.133600 1.089454 2.184012 3.392885 2.491870 7 H 3.394615 2.184100 1.088584 2.134173 4.305861 8 H 3.923148 3.441110 2.130449 1.090456 5.013165 9 C 2.524944 2.871705 2.468051 1.472291 3.497719 10 C 3.777836 4.214191 3.673393 2.440663 4.656032 11 H 4.219420 4.917157 4.601193 3.453530 4.923746 12 H 4.661717 4.874093 4.042609 2.701386 5.611745 13 C 1.472619 2.467737 2.875363 2.526261 2.188041 14 C 2.443588 3.676408 4.220821 3.781776 2.640992 15 H 3.453388 4.600440 4.919797 4.219828 3.721000 16 H 2.701398 4.043334 4.877977 4.662991 2.438959 17 S 3.922908 4.809482 5.134957 4.645903 4.141964 18 O 4.525153 5.249907 5.192430 4.383675 5.010019 19 O 3.746024 4.484742 5.026369 4.892831 3.793618 6 7 8 9 10 6 H 0.000000 7 H 2.458469 0.000000 8 H 4.305823 2.494434 0.000000 9 C 3.959650 3.469461 2.186696 0.000000 10 C 5.301098 4.571661 2.636668 1.344041 0.000000 11 H 6.000557 5.561035 3.718514 2.144649 1.081917 12 H 5.933061 4.763529 2.436674 2.138135 1.080835 13 C 3.469297 3.962439 3.498142 1.486787 2.484992 14 C 4.574594 5.307095 4.658649 2.487447 2.941442 15 H 5.560725 6.002752 4.922548 2.773120 2.702641 16 H 4.763962 5.936268 5.612301 3.486302 4.021206 17 S 5.610630 6.081405 5.307356 3.610074 3.718319 18 O 6.180130 6.101234 4.786777 3.337101 2.984657 19 O 5.064981 5.865344 5.656203 4.168527 4.640502 11 12 13 14 15 11 H 0.000000 12 H 1.800595 0.000000 13 C 2.773199 3.486232 0.000000 14 C 2.701864 4.022181 1.346116 0.000000 15 H 2.090846 3.725479 2.143346 1.080511 0.000000 16 H 3.725048 5.101951 2.137272 1.079898 1.801848 17 S 3.445364 4.505753 3.158749 2.859709 2.955669 18 O 2.665845 3.540891 3.462055 3.311078 3.063746 19 O 4.598472 5.422470 3.523795 3.493911 3.948165 16 17 18 19 16 H 0.000000 17 S 3.215261 0.000000 18 O 3.993711 1.410187 0.000000 19 O 3.606835 1.408233 2.627439 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4991295 0.7025630 0.6091224 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2001121621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000534 0.000279 0.000127 Rot= 1.000000 -0.000001 -0.000012 -0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.124703400557E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054478 0.000036908 -0.000100811 2 6 0.000002858 -0.000015225 -0.000059405 3 6 -0.000193475 -0.000038584 0.000122884 4 6 -0.000321924 0.000019604 0.000171388 5 1 0.000014866 0.000016618 -0.000022242 6 1 0.000013707 0.000002721 -0.000010293 7 1 -0.000018013 -0.000009568 0.000019524 8 1 -0.000036246 -0.000012335 0.000030363 9 6 -0.000237045 0.000087276 0.000055277 10 6 -0.000272898 0.000132251 0.000013208 11 1 -0.000023217 0.000015759 -0.000008530 12 1 -0.000030659 0.000005182 0.000008878 13 6 -0.000106400 0.000097528 0.000001795 14 6 -0.000141442 0.000183558 0.000063742 15 1 -0.000022420 0.000016864 0.000009229 16 1 -0.000005439 0.000019237 0.000004112 17 16 0.000537710 -0.000313038 -0.000169804 18 8 0.000675559 -0.000221693 0.000052916 19 8 0.000110002 -0.000023064 -0.000182228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675559 RMS 0.000157896 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015560888 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 6.90896 # 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 -1.464061 -1.378591 0.524439 2 6 0 -2.532856 -1.203439 -0.276543 3 6 0 -2.910792 0.127440 -0.736432 4 6 0 -2.187951 1.206554 -0.379955 5 1 0 -1.169204 -2.369009 0.871715 6 1 0 -3.146580 -2.040077 -0.608613 7 1 0 -3.790115 0.206074 -1.373333 8 1 0 -2.455643 2.208609 -0.716550 9 6 0 -0.990363 1.100965 0.470028 10 6 0 -0.256997 2.194555 0.739288 11 1 0 0.651628 2.182292 1.326490 12 1 0 -0.499500 3.179346 0.365763 13 6 0 -0.633116 -0.250248 0.977323 14 6 0 0.405362 -0.465556 1.806113 15 1 0 1.023464 0.323256 2.210122 16 1 0 0.666000 -1.442607 2.184979 17 16 0 2.207326 -0.362837 -0.426861 18 8 0 2.222788 1.043531 -0.526093 19 8 0 1.845047 -1.458976 -1.233053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347061 0.000000 3 C 2.439458 1.457934 0.000000 4 C 2.832829 2.436744 1.346871 0.000000 5 H 1.090169 2.129929 3.442604 3.922903 0.000000 6 H 2.133598 1.089445 2.184047 3.392914 2.491903 7 H 3.394588 2.184119 1.088594 2.134172 4.305864 8 H 3.923174 3.441168 2.130451 1.090445 5.013192 9 C 2.524985 2.871747 2.468064 1.472357 3.497722 10 C 3.777636 4.214001 3.673328 2.440785 4.655724 11 H 4.218923 4.916689 4.600967 3.453582 4.923067 12 H 4.661581 4.874002 4.042683 2.701642 5.611482 13 C 1.472661 2.467745 2.875311 2.526260 2.188079 14 C 2.443576 3.676283 4.220552 3.781549 2.641116 15 H 3.453345 4.600186 4.919237 4.219230 3.721211 16 H 2.701602 4.043387 4.877820 4.662829 2.439438 17 S 3.926297 4.816486 5.150858 4.667296 4.136663 18 O 4.534661 5.265672 5.218918 4.416169 5.010480 19 O 3.747724 4.488457 5.037991 4.908961 3.787337 6 7 8 9 10 6 H 0.000000 7 H 2.458481 0.000000 8 H 4.305853 2.494459 0.000000 9 C 3.959656 3.469498 2.186753 0.000000 10 C 5.300813 4.571667 2.636988 1.343973 0.000000 11 H 5.999950 5.560896 3.718850 2.144512 1.081923 12 H 5.932858 4.763711 2.437258 2.138103 1.080806 13 C 3.469320 3.962381 3.498113 1.486860 2.484992 14 C 4.574528 5.306788 4.658362 2.487401 2.941602 15 H 5.560564 6.002118 4.921804 2.772771 2.702720 16 H 4.764125 5.936051 5.612033 3.486310 4.021305 17 S 5.613419 6.098260 5.332874 3.629373 3.738054 18 O 6.192379 6.129776 4.825080 3.364506 3.012537 19 O 5.063985 5.877680 5.675728 4.182504 4.653709 11 12 13 14 15 11 H 0.000000 12 H 1.800614 0.000000 13 C 2.773037 3.486255 0.000000 14 C 2.702180 4.022274 1.345989 0.000000 15 H 2.091670 3.725363 2.143118 1.080507 0.000000 16 H 3.725198 5.101999 2.137254 1.079862 1.801856 17 S 3.460075 4.527938 3.170571 2.871202 2.970848 18 O 2.682794 3.573229 3.477113 3.319573 3.073118 19 O 4.608073 5.437568 3.533847 3.506581 3.963181 16 17 18 19 16 H 0.000000 17 S 3.219208 0.000000 18 O 3.994294 1.409950 0.000000 19 O 3.615711 1.408088 2.627741 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982971 0.6984603 0.6054713 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8991717553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000532 0.000275 0.000105 Rot= 1.000000 0.000002 -0.000018 -0.000095 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.125470440680E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050815 0.000034304 -0.000099783 2 6 -0.000002564 -0.000009394 -0.000051263 3 6 -0.000186649 -0.000036787 0.000124953 4 6 -0.000299719 0.000017750 0.000163968 5 1 0.000013376 0.000017590 -0.000022281 6 1 0.000011933 0.000003610 -0.000009011 7 1 -0.000016794 -0.000009327 0.000020584 8 1 -0.000032923 -0.000013464 0.000029707 9 6 -0.000215283 0.000078681 0.000042444 10 6 -0.000238403 0.000115840 -0.000008894 11 1 -0.000021058 0.000013809 -0.000011533 12 1 -0.000026693 0.000003979 0.000006386 13 6 -0.000094541 0.000087190 -0.000006557 14 6 -0.000125787 0.000165618 0.000048068 15 1 -0.000020773 0.000014631 0.000007600 16 1 -0.000004555 0.000017697 0.000002585 17 16 0.000495072 -0.000282984 -0.000139142 18 8 0.000609490 -0.000207841 0.000068045 19 8 0.000105056 -0.000010903 -0.000165874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609490 RMS 0.000143963 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017857908 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 7.17467 # 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 -1.461964 -1.377369 0.519987 2 6 0 -2.532997 -1.204588 -0.278482 3 6 0 -2.919419 0.126348 -0.731241 4 6 0 -2.200790 1.207618 -0.372828 5 1 0 -1.160909 -2.367686 0.862207 6 1 0 -3.142417 -2.043134 -0.613623 7 1 0 -3.801537 0.203186 -1.364503 8 1 0 -2.474852 2.209728 -0.704052 9 6 0 -0.999139 1.104386 0.471801 10 6 0 -0.266990 2.199353 0.738451 11 1 0 0.644558 2.188490 1.321156 12 1 0 -0.513712 3.184003 0.367403 13 6 0 -0.636860 -0.246349 0.976982 14 6 0 0.400169 -0.458616 1.808176 15 1 0 1.014786 0.332136 2.213698 16 1 0 0.663921 -1.435024 2.186446 17 16 0 2.215292 -0.367868 -0.428809 18 8 0 2.242140 1.038418 -0.523624 19 8 0 1.848361 -1.459637 -1.238584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347040 0.000000 3 C 2.439449 1.457980 0.000000 4 C 2.832868 2.436802 1.346861 0.000000 5 H 1.090172 2.129928 3.442621 3.922940 0.000000 6 H 2.133597 1.089436 2.184082 3.392938 2.491943 7 H 3.394563 2.184139 1.088603 2.134173 4.305872 8 H 3.923197 3.441227 2.130458 1.090433 5.013215 9 C 2.525003 2.871761 2.468065 1.472420 3.497695 10 C 3.777384 4.213758 3.673245 2.440914 4.655347 11 H 4.218372 4.916165 4.600728 3.453650 4.922305 12 H 4.661392 4.873850 4.042734 2.701901 5.611145 13 C 1.472701 2.467742 2.875240 2.526239 2.188120 14 C 2.443579 3.676150 4.220248 3.781283 2.641282 15 H 3.453311 4.599918 4.918637 4.218591 3.721453 16 H 2.701814 4.043421 4.877613 4.662618 2.439973 17 S 3.929569 4.823790 5.167298 4.689037 4.130948 18 O 4.543735 5.281392 5.245633 4.448706 5.010270 19 O 3.749346 4.492566 5.050196 4.925384 3.780686 6 7 8 9 10 6 H 0.000000 7 H 2.458498 0.000000 8 H 4.305885 2.494493 0.000000 9 C 3.959630 3.469526 2.186810 0.000000 10 C 5.300460 4.571665 2.637343 1.343911 0.000000 11 H 5.999266 5.560752 3.719226 2.144394 1.081935 12 H 5.932576 4.763880 2.437888 2.138070 1.080779 13 C 3.469333 3.962299 3.498057 1.486923 2.484987 14 C 4.574464 5.306431 4.658014 2.487355 2.941805 15 H 5.560394 6.001426 4.920995 2.772448 2.702925 16 H 4.764283 5.935763 5.611693 3.486313 4.021441 17 S 5.616557 6.115869 5.358844 3.648451 3.756973 18 O 6.204636 6.158792 4.863593 3.391328 3.039135 19 O 5.063488 5.890856 5.695625 4.196176 4.666004 11 12 13 14 15 11 H 0.000000 12 H 1.800634 0.000000 13 C 2.772892 3.486269 0.000000 14 C 2.702607 4.022398 1.345871 0.000000 15 H 2.092785 3.725354 2.142906 1.080505 0.000000 16 H 3.725448 5.102073 2.137237 1.079827 1.801861 17 S 3.473406 4.549418 3.182104 2.882188 2.985643 18 O 2.697804 3.604468 3.491573 3.327350 3.081909 19 O 4.616302 5.451787 3.543604 3.518814 3.977883 16 17 18 19 16 H 0.000000 17 S 3.222597 0.000000 18 O 3.994142 1.409734 0.000000 19 O 3.624133 1.407954 2.628024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4979655 0.6943927 0.6018213 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6082241858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000529 0.000268 0.000082 Rot= 1.000000 0.000005 -0.000025 -0.000093 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.126171050313E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046528 0.000031684 -0.000098752 2 6 -0.000007527 -0.000003953 -0.000043885 3 6 -0.000180029 -0.000035415 0.000126691 4 6 -0.000278568 0.000016310 0.000157652 5 1 0.000011806 0.000018605 -0.000022335 6 1 0.000010261 0.000004406 -0.000007891 7 1 -0.000015392 -0.000009180 0.000021684 8 1 -0.000029666 -0.000014626 0.000029236 9 6 -0.000195062 0.000071132 0.000030649 10 6 -0.000206194 0.000099994 -0.000029497 11 1 -0.000019390 0.000011890 -0.000014578 12 1 -0.000022972 0.000002893 0.000004105 13 6 -0.000084042 0.000077451 -0.000013639 14 6 -0.000112436 0.000148873 0.000035011 15 1 -0.000019300 0.000012552 0.000006169 16 1 -0.000003885 0.000016237 0.000001365 17 16 0.000456357 -0.000255053 -0.000112585 18 8 0.000548492 -0.000193979 0.000081289 19 8 0.000101017 0.000000179 -0.000150691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548492 RMS 0.000131395 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020604342 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 7.44038 # 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 -1.459825 -1.376150 0.515217 2 6 0 -2.533410 -1.205652 -0.280278 3 6 0 -2.928530 0.125325 -0.725494 4 6 0 -2.213905 1.208669 -0.365370 5 1 0 -1.152397 -2.366355 0.852060 6 1 0 -3.138630 -2.046023 -0.618414 7 1 0 -3.813754 0.200423 -1.354630 8 1 0 -2.494462 2.210822 -0.690933 9 6 0 -1.007770 1.107695 0.473221 10 6 0 -0.276376 2.203898 0.736554 11 1 0 0.638437 2.194339 1.314175 12 1 0 -0.527245 3.188369 0.367896 13 6 0 -0.640491 -0.242542 0.976281 14 6 0 0.395103 -0.451830 1.809839 15 1 0 1.006140 0.340832 2.217036 16 1 0 0.661975 -1.427612 2.187438 17 16 0 2.223326 -0.372844 -0.430475 18 8 0 2.261166 1.033310 -0.520465 19 8 0 1.851834 -1.460015 -1.244130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347022 0.000000 3 C 2.439444 1.458025 0.000000 4 C 2.832907 2.436856 1.346852 0.000000 5 H 1.090174 2.129934 3.442643 3.922975 0.000000 6 H 2.133597 1.089427 2.184116 3.392958 2.491992 7 H 3.394538 2.184160 1.088611 2.134176 4.305884 8 H 3.923219 3.441286 2.130471 1.090420 5.013234 9 C 2.524996 2.871744 2.468053 1.472479 3.497635 10 C 3.777074 4.213452 3.673141 2.441053 4.654886 11 H 4.217751 4.915570 4.600469 3.453733 4.921439 12 H 4.661142 4.873628 4.042760 2.702169 5.610721 13 C 1.472737 2.467725 2.875149 2.526198 2.188163 14 C 2.443598 3.676007 4.219899 3.780967 2.641496 15 H 3.453288 4.599631 4.917982 4.217897 3.721734 16 H 2.702038 4.043437 4.877347 4.662349 2.440578 17 S 3.932754 4.831425 5.184286 4.711098 4.124862 18 O 4.552352 5.297037 5.272515 4.481190 5.009387 19 O 3.750922 4.497119 5.063020 4.942098 3.773707 6 7 8 9 10 6 H 0.000000 7 H 2.458520 0.000000 8 H 4.305920 2.494540 0.000000 9 C 3.959566 3.469542 2.186870 0.000000 10 C 5.300025 4.571652 2.637740 1.343854 0.000000 11 H 5.998483 5.560595 3.719649 2.144294 1.081952 12 H 5.932201 4.764038 2.438578 2.138038 1.080753 13 C 3.469336 3.962191 3.497972 1.486978 2.484978 14 C 4.574400 5.306012 4.657592 2.487311 2.942059 15 H 5.560213 6.000657 4.920098 2.772148 2.703274 16 H 4.764435 5.935393 5.611268 3.486312 4.021620 17 S 5.620091 6.134250 5.385229 3.667239 3.774925 18 O 6.216887 6.188229 4.902203 3.417439 3.064227 19 O 5.063562 5.904926 5.715888 4.209485 4.677247 11 12 13 14 15 11 H 0.000000 12 H 1.800654 0.000000 13 C 2.772763 3.486275 0.000000 14 C 2.703165 4.022558 1.345762 0.000000 15 H 2.094243 3.725461 2.142707 1.080504 0.000000 16 H 3.725811 5.102182 2.137220 1.079793 1.801865 17 S 3.485126 4.570041 3.193335 2.892688 3.000032 18 O 2.710561 3.634377 3.505376 3.334388 3.090070 19 O 4.622938 5.464991 3.553048 3.530613 3.992232 16 17 18 19 16 H 0.000000 17 S 3.225495 0.000000 18 O 3.993280 1.409538 0.000000 19 O 3.632144 1.407829 2.628291 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4981584 0.6903647 0.5981819 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3280605339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000525 0.000260 0.000057 Rot= 1.000000 0.000009 -0.000031 -0.000090 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.126812182091E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.05D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041686 0.000029055 -0.000097842 2 6 -0.000012067 0.000001118 -0.000037119 3 6 -0.000173761 -0.000034434 0.000128264 4 6 -0.000258387 0.000015294 0.000152421 5 1 0.000010175 0.000019652 -0.000022424 6 1 0.000008679 0.000005098 -0.000006918 7 1 -0.000013799 -0.000009123 0.000022866 8 1 -0.000026460 -0.000015810 0.000028941 9 6 -0.000176279 0.000064795 0.000019757 10 6 -0.000176309 0.000084520 -0.000048803 11 1 -0.000018292 0.000009980 -0.000017699 12 1 -0.000019494 0.000001919 0.000002007 13 6 -0.000074749 0.000068327 -0.000019662 14 6 -0.000101102 0.000133290 0.000024149 15 1 -0.000017988 0.000010633 0.000004912 16 1 -0.000003387 0.000014842 0.000000407 17 16 0.000421306 -0.000229262 -0.000089499 18 8 0.000492423 -0.000180212 0.000092937 19 8 0.000097804 0.000010317 -0.000136695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492423 RMS 0.000120146 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023892706 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 7.70608 # 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 -1.457672 -1.374948 0.510125 2 6 0 -2.534128 -1.206623 -0.281919 3 6 0 -2.938129 0.124385 -0.719153 4 6 0 -2.227270 1.209705 -0.357562 5 1 0 -1.143718 -2.365030 0.841256 6 1 0 -3.135278 -2.048722 -0.622974 7 1 0 -3.826783 0.197811 -1.343647 8 1 0 -2.514425 2.211896 -0.677154 9 6 0 -1.016207 1.110863 0.474254 10 6 0 -0.285047 2.208133 0.733484 11 1 0 0.633405 2.199749 1.305363 12 1 0 -0.539961 3.192396 0.367124 13 6 0 -0.644005 -0.238859 0.975211 14 6 0 0.390146 -0.445244 1.811114 15 1 0 0.997528 0.349283 2.220138 16 1 0 0.660111 -1.420418 2.187991 17 16 0 2.231420 -0.377732 -0.431850 18 8 0 2.279775 1.028249 -0.516580 19 8 0 1.855487 -1.460085 -1.249674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347006 0.000000 3 C 2.439442 1.458071 0.000000 4 C 2.832948 2.436909 1.346844 0.000000 5 H 1.090174 2.129947 3.442670 3.923007 0.000000 6 H 2.133599 1.089417 2.184150 3.392974 2.492054 7 H 3.394514 2.184183 1.088618 2.134182 4.305902 8 H 3.923240 3.441347 2.130492 1.090405 5.013249 9 C 2.524962 2.871693 2.468024 1.472536 3.497540 10 C 3.776692 4.213071 3.673011 2.441203 4.654326 11 H 4.217044 4.914886 4.600181 3.453834 4.920444 12 H 4.660823 4.873328 4.042759 2.702451 5.610197 13 C 1.472772 2.467693 2.875034 2.526134 2.188209 14 C 2.443635 3.675849 4.219496 3.780593 2.641769 15 H 3.453277 4.599319 4.917257 4.217131 3.722062 16 H 2.702278 4.043431 4.877011 4.662013 2.441267 17 S 3.935880 4.839420 5.201817 4.733433 4.118459 18 O 4.560481 5.312568 5.299484 4.513499 5.007830 19 O 3.752488 4.502168 5.076490 4.959087 3.766450 6 7 8 9 10 6 H 0.000000 7 H 2.458549 0.000000 8 H 4.305957 2.494601 0.000000 9 C 3.959463 3.469548 2.186932 0.000000 10 C 5.299491 4.571626 2.638189 1.343800 0.000000 11 H 5.997580 5.560422 3.720129 2.144210 1.081975 12 H 5.931718 4.764186 2.439345 2.138005 1.080729 13 C 3.469328 3.962052 3.497854 1.487025 2.484965 14 C 4.574335 5.305518 4.657081 2.487266 2.942376 15 H 5.560018 5.999790 4.919090 2.771867 2.703786 16 H 4.764584 5.934926 5.610744 3.486305 4.021852 17 S 5.624071 6.153409 5.411967 3.685650 3.791741 18 O 6.229114 6.218016 4.940765 3.442684 3.087571 19 O 5.064285 5.919936 5.736493 4.222361 4.687283 11 12 13 14 15 11 H 0.000000 12 H 1.800675 0.000000 13 C 2.772650 3.486274 0.000000 14 C 2.703876 4.022763 1.345658 0.000000 15 H 2.096097 3.725698 2.142519 1.080503 0.000000 16 H 3.726306 5.102331 2.137203 1.079761 1.801867 17 S 3.494991 4.589632 3.204243 2.902711 3.013980 18 O 2.720739 3.662701 3.518450 3.340664 3.097544 19 O 4.627751 5.477023 3.562158 3.541970 4.006183 16 17 18 19 16 H 0.000000 17 S 3.227967 0.000000 18 O 3.991740 1.409361 0.000000 19 O 3.639786 1.407711 2.628545 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4989013 0.6863837 0.5945652 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0596680608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000520 0.000249 0.000030 Rot= 1.000000 0.000013 -0.000038 -0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.127400649849E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036378 0.000026433 -0.000097160 2 6 -0.000016235 0.000005836 -0.000030822 3 6 -0.000167929 -0.000033802 0.000129771 4 6 -0.000239113 0.000014709 0.000148263 5 1 0.000008493 0.000020715 -0.000022557 6 1 0.000007173 0.000005677 -0.000006068 7 1 -0.000012007 -0.000009143 0.000024156 8 1 -0.000023310 -0.000016989 0.000028813 9 6 -0.000158783 0.000059850 0.000009684 10 6 -0.000148837 0.000069198 -0.000066987 11 1 -0.000017838 0.000008059 -0.000020926 12 1 -0.000016266 0.000001044 0.000000058 13 6 -0.000066550 0.000059820 -0.000024821 14 6 -0.000091510 0.000118848 0.000015117 15 1 -0.000016813 0.000008879 0.000003805 16 1 -0.000003035 0.000013499 -0.000000333 17 16 0.000389719 -0.000205644 -0.000069328 18 8 0.000441133 -0.000166590 0.000103246 19 8 0.000095332 0.000019600 -0.000123910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441133 RMS 0.000110184 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027818290 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 7.97176 # 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 -1.455539 -1.373776 0.504710 2 6 0 -2.535186 -1.207491 -0.283389 3 6 0 -2.948215 0.123541 -0.712190 4 6 0 -2.240840 1.210726 -0.349392 5 1 0 -1.134933 -2.363729 0.829791 6 1 0 -3.132425 -2.051205 -0.627281 7 1 0 -3.840628 0.195384 -1.331495 8 1 0 -2.534668 2.212953 -0.662687 9 6 0 -1.024392 1.113861 0.474862 10 6 0 -0.292890 2.212000 0.729134 11 1 0 0.629601 2.204626 1.294549 12 1 0 -0.551717 3.196029 0.364968 13 6 0 -0.647396 -0.235336 0.973764 14 6 0 0.385285 -0.438912 1.812012 15 1 0 0.988963 0.357421 2.222999 16 1 0 0.658277 -1.413499 2.188139 17 16 0 2.239558 -0.382496 -0.432921 18 8 0 2.297862 1.023280 -0.511935 19 8 0 1.859338 -1.459820 -1.255202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346993 0.000000 3 C 2.439444 1.458118 0.000000 4 C 2.832991 2.436959 1.346838 0.000000 5 H 1.090171 2.129968 3.442704 3.923039 0.000000 6 H 2.133603 1.089408 2.184184 3.392984 2.492129 7 H 3.394490 2.184208 1.088624 2.134190 4.305927 8 H 3.923259 3.441411 2.130521 1.090389 5.013260 9 C 2.524899 2.871606 2.467979 1.472590 3.497403 10 C 3.776229 4.212602 3.672850 2.441368 4.653650 11 H 4.216232 4.914093 4.599857 3.453955 4.919293 12 H 4.660423 4.872937 4.042729 2.702754 5.609556 13 C 1.472804 2.467645 2.874892 2.526044 2.188259 14 C 2.443694 3.675673 4.219025 3.780146 2.642109 15 H 3.453281 4.598974 4.916443 4.216272 3.722448 16 H 2.702540 4.043401 4.876595 4.661598 2.442058 17 S 3.938976 4.847799 5.219871 4.755975 4.111802 18 O 4.568092 5.327938 5.326439 4.545478 5.005611 19 O 3.754078 4.507763 5.090624 4.976320 3.758976 6 7 8 9 10 6 H 0.000000 7 H 2.458583 0.000000 8 H 4.305997 2.494679 0.000000 9 C 3.959314 3.469541 2.186996 0.000000 10 C 5.298843 4.571584 2.638700 1.343748 0.000000 11 H 5.996530 5.560226 3.720677 2.144143 1.082006 12 H 5.931111 4.764326 2.440207 2.137972 1.080705 13 C 3.469308 3.961877 3.497698 1.487065 2.484948 14 C 4.574267 5.304933 4.656463 2.487221 2.942767 15 H 5.559804 5.998803 4.917943 2.771603 2.704485 16 H 4.764733 5.934347 5.610103 3.486294 4.022145 17 S 5.628550 6.173334 5.438969 3.703583 3.807240 18 O 6.241297 6.248052 4.979096 3.466893 3.108907 19 O 5.065740 5.935919 5.757397 4.234720 4.695949 11 12 13 14 15 11 H 0.000000 12 H 1.800698 0.000000 13 C 2.772551 3.486266 0.000000 14 C 2.704765 4.023022 1.345560 0.000000 15 H 2.098410 3.726080 2.142340 1.080502 0.000000 16 H 3.726950 5.102528 2.137184 1.079729 1.801868 17 S 3.502759 4.608002 3.214797 2.912256 3.027438 18 O 2.728014 3.689160 3.530716 3.346145 3.104263 19 O 4.630513 5.487720 3.570905 3.552870 4.019677 16 17 18 19 16 H 0.000000 17 S 3.230074 0.000000 18 O 3.989553 1.409201 0.000000 19 O 3.647093 1.407601 2.628789 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5002186 0.6824601 0.5909860 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8042222513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000512 0.000236 0.000002 Rot= 1.000000 0.000017 -0.000045 -0.000082 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.127943156990E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.27D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030637 0.000023824 -0.000096776 2 6 -0.000020033 0.000010193 -0.000024886 3 6 -0.000162615 -0.000033442 0.000131310 4 6 -0.000220684 0.000014549 0.000145136 5 1 0.000006778 0.000021758 -0.000022728 6 1 0.000005733 0.000006128 -0.000005320 7 1 -0.000010012 -0.000009227 0.000025574 8 1 -0.000020213 -0.000018126 0.000028825 9 6 -0.000142455 0.000056479 0.000000367 10 6 -0.000123873 0.000053813 -0.000084194 11 1 -0.000018085 0.000006092 -0.000024280 12 1 -0.000013293 0.000000258 -0.000001766 13 6 -0.000059313 0.000051974 -0.000029265 14 6 -0.000083411 0.000105518 0.000007564 15 1 -0.000015756 0.000007299 0.000002830 16 1 -0.000002792 0.000012196 -0.000000894 17 16 0.000361423 -0.000184176 -0.000051649 18 8 0.000394428 -0.000153230 0.000112478 19 8 0.000093537 0.000028118 -0.000112325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394428 RMS 0.000101483 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032473970 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 8.23743 # 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 -1.453462 -1.372651 0.498982 2 6 0 -2.536616 -1.208249 -0.284668 3 6 0 -2.958769 0.122809 -0.704582 4 6 0 -2.254553 1.211729 -0.340859 5 1 0 -1.126116 -2.362470 0.817675 6 1 0 -3.130142 -2.053443 -0.631308 7 1 0 -3.855272 0.193174 -1.318132 8 1 0 -2.555089 2.213997 -0.647529 9 6 0 -1.032262 1.116658 0.475011 10 6 0 -0.299796 2.215437 0.723410 11 1 0 0.627141 2.208873 1.281589 12 1 0 -0.562366 3.199216 0.361320 13 6 0 -0.650653 -0.232011 0.971933 14 6 0 0.380514 -0.432895 1.812540 15 1 0 0.980468 0.365174 2.225608 16 1 0 0.656427 -1.406916 2.187912 17 16 0 2.247718 -0.387098 -0.433680 18 8 0 2.315307 1.018453 -0.506508 19 8 0 1.863401 -1.459198 -1.260690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346981 0.000000 3 C 2.439450 1.458168 0.000000 4 C 2.833037 2.437008 1.346834 0.000000 5 H 1.090166 2.129999 3.442745 3.923069 0.000000 6 H 2.133610 1.089397 2.184219 3.392988 2.492222 7 H 3.394466 2.184236 1.088629 2.134202 4.305958 8 H 3.923278 3.441479 2.130559 1.090371 5.013266 9 C 2.524805 2.871477 2.467915 1.472643 3.497221 10 C 3.775670 4.212031 3.672654 2.441551 4.652840 11 H 4.215293 4.913170 4.599488 3.454098 4.917957 12 H 4.659932 4.872444 4.042669 2.703083 5.608781 13 C 1.472835 2.467578 2.874717 2.525926 2.188313 14 C 2.443776 3.675473 4.218473 3.779616 2.642527 15 H 3.453301 4.598589 4.915520 4.215302 3.722904 16 H 2.702830 4.043346 4.876087 4.661093 2.442968 17 S 3.942069 4.856577 5.238406 4.778630 4.104965 18 O 4.575152 5.343087 5.353251 4.576944 5.002749 19 O 3.755732 4.513950 5.105421 4.993745 3.751362 6 7 8 9 10 6 H 0.000000 7 H 2.458624 0.000000 8 H 4.306042 2.494777 0.000000 9 C 3.959114 3.469520 2.187065 0.000000 10 C 5.298062 4.571526 2.639284 1.343698 0.000000 11 H 5.995306 5.560001 3.721305 2.144090 1.082044 12 H 5.930364 4.764459 2.441183 2.137938 1.080682 13 C 3.469274 3.961661 3.497497 1.487099 2.484928 14 C 4.574197 5.304239 4.655721 2.487174 2.943244 15 H 5.559568 5.997671 4.916627 2.771353 2.705392 16 H 4.764883 5.933638 5.609329 3.486277 4.022508 17 S 5.633573 6.193985 5.466111 3.720923 3.821239 18 O 6.253403 6.278206 5.016968 3.489878 3.127976 19 O 5.068009 5.952886 5.778527 4.246476 4.703086 11 12 13 14 15 11 H 0.000000 12 H 1.800723 0.000000 13 C 2.772464 3.486253 0.000000 14 C 2.705858 4.023344 1.345466 0.000000 15 H 2.101246 3.726621 2.142169 1.080502 0.000000 16 H 3.727761 5.102778 2.137163 1.079699 1.801867 17 S 3.508201 4.624958 3.224958 2.921309 3.040336 18 O 2.732086 3.713469 3.542086 3.350794 3.110149 19 O 4.631011 5.496916 3.579255 3.563284 4.032639 16 17 18 19 16 H 0.000000 17 S 3.231869 0.000000 18 O 3.986753 1.409059 0.000000 19 O 3.654091 1.407496 2.629024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021311 0.6786075 0.5874620 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5630501238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000502 0.000220 -0.000029 Rot= 1.000000 0.000022 -0.000052 -0.000077 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.128446281077E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024507 0.000021256 -0.000096719 2 6 -0.000023484 0.000014141 -0.000019186 3 6 -0.000157856 -0.000033221 0.000132919 4 6 -0.000203056 0.000014788 0.000142990 5 1 0.000005053 0.000022722 -0.000022923 6 1 0.000004361 0.000006439 -0.000004657 7 1 -0.000007821 -0.000009346 0.000027117 8 1 -0.000017191 -0.000019165 0.000028943 9 6 -0.000127139 0.000054795 -0.000008262 10 6 -0.000101515 0.000038185 -0.000100530 11 1 -0.000019055 0.000004059 -0.000027749 12 1 -0.000010592 -0.000000460 -0.000003484 13 6 -0.000052943 0.000044824 -0.000033147 14 6 -0.000076549 0.000093260 0.000001180 15 1 -0.000014791 0.000005905 0.000001967 16 1 -0.000002638 0.000010930 -0.000001310 17 16 0.000336278 -0.000164805 -0.000036083 18 8 0.000352083 -0.000140245 0.000120870 19 8 0.000092349 0.000035938 -0.000101935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352083 RMS 0.000094021 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037903933 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 8.50308 # 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 -1.451484 -1.371588 0.492962 2 6 0 -2.538448 -1.208885 -0.285734 3 6 0 -2.969754 0.122206 -0.696322 4 6 0 -2.268329 1.212714 -0.331978 5 1 0 -1.117358 -2.361271 0.804945 6 1 0 -3.128497 -2.055410 -0.635021 7 1 0 -3.870665 0.191216 -1.303542 8 1 0 -2.575557 2.215032 -0.631703 9 6 0 -1.039750 1.119221 0.474671 10 6 0 -0.305671 2.218386 0.716243 11 1 0 0.626116 2.212394 1.266389 12 1 0 -0.571776 3.201904 0.356097 13 6 0 -0.653767 -0.228924 0.969719 14 6 0 0.375836 -0.427252 1.812701 15 1 0 0.972079 0.372466 2.227945 16 1 0 0.654524 -1.400732 2.187340 17 16 0 2.255868 -0.391496 -0.434116 18 8 0 2.331983 1.013822 -0.500288 19 8 0 1.867683 -1.458199 -1.266116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346972 0.000000 3 C 2.439460 1.458221 0.000000 4 C 2.833087 2.437056 1.346830 0.000000 5 H 1.090158 2.130041 3.442794 3.923098 0.000000 6 H 2.133619 1.089387 2.184255 3.392987 2.492335 7 H 3.394440 2.184266 1.088632 2.134216 4.305997 8 H 3.923297 3.441552 2.130608 1.090351 5.013267 9 C 2.524677 2.871304 2.467829 1.472695 3.496988 10 C 3.775004 4.211346 3.672417 2.441755 4.651877 11 H 4.214207 4.912098 4.599066 3.454266 4.916405 12 H 4.659340 4.871838 4.042576 2.703445 5.607855 13 C 1.472865 2.467491 2.874505 2.525776 2.188372 14 C 2.443886 3.675246 4.217828 3.778987 2.643034 15 H 3.453339 4.598158 4.914470 4.214198 3.723438 16 H 2.703154 4.043264 4.875474 4.660487 2.444017 17 S 3.945188 4.865759 5.257354 4.801279 4.098040 18 O 4.581632 5.357944 5.379761 4.607685 4.999284 19 O 3.757490 4.520763 5.120854 5.011286 3.743702 6 7 8 9 10 6 H 0.000000 7 H 2.458671 0.000000 8 H 4.306092 2.494896 0.000000 9 C 3.958859 3.469484 2.187137 0.000000 10 C 5.297130 4.571448 2.639953 1.343649 0.000000 11 H 5.993883 5.559744 3.722025 2.144051 1.082093 12 H 5.929459 4.764590 2.442294 2.137903 1.080660 13 C 3.469226 3.961397 3.497248 1.487128 2.484903 14 C 4.574121 5.303418 4.654836 2.487124 2.943819 15 H 5.559305 5.996368 4.915115 2.771113 2.706530 16 H 4.765037 5.932782 5.608403 3.486254 4.022949 17 S 5.639180 6.215293 5.493241 3.737547 3.833574 18 O 6.265395 6.308307 5.054119 3.511444 3.144541 19 O 5.071169 5.970813 5.799784 4.257535 4.708555 11 12 13 14 15 11 H 0.000000 12 H 1.800752 0.000000 13 C 2.772390 3.486235 0.000000 14 C 2.707181 4.023734 1.345376 0.000000 15 H 2.104665 3.727334 2.142003 1.080501 0.000000 16 H 3.728758 5.103090 2.137139 1.079669 1.801866 17 S 3.511132 4.640316 3.234680 2.929844 3.052592 18 O 2.732710 3.735360 3.552469 3.354568 3.115113 19 O 4.629074 5.504462 3.587170 3.573174 4.044985 16 17 18 19 16 H 0.000000 17 S 3.233402 0.000000 18 O 3.983376 1.408932 0.000000 19 O 3.660794 1.407397 2.629250 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5046517 0.6748420 0.5840132 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3375354003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000490 0.000201 -0.000060 Rot= 1.000000 0.000026 -0.000059 -0.000071 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.128916410353E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018041 0.000018739 -0.000096967 2 6 -0.000026616 0.000017640 -0.000013646 3 6 -0.000153647 -0.000032988 0.000134618 4 6 -0.000186242 0.000015368 0.000141692 5 1 0.000003350 0.000023535 -0.000023111 6 1 0.000003053 0.000006598 -0.000004048 7 1 -0.000005471 -0.000009467 0.000028756 8 1 -0.000014279 -0.000020038 0.000029121 9 6 -0.000112689 0.000054830 -0.000016227 10 6 -0.000081845 0.000022213 -0.000116049 11 1 -0.000020705 0.000001952 -0.000031289 12 1 -0.000008172 -0.000001134 -0.000005111 13 6 -0.000047335 0.000038398 -0.000036600 14 6 -0.000070691 0.000082032 -0.000004317 15 1 -0.000013889 0.000004707 0.000001204 16 1 -0.000002544 0.000009697 -0.000001624 17 16 0.000314135 -0.000147419 -0.000022312 18 8 0.000313837 -0.000127766 0.000128636 19 8 0.000091709 0.000043104 -0.000092726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314135 RMS 0.000087766 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044268178 at pt 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 8.76872 # 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 -1.449647 -1.370605 0.486684 2 6 0 -2.540705 -1.209391 -0.286565 3 6 0 -2.981116 0.121746 -0.687422 4 6 0 -2.282072 1.213680 -0.322780 5 1 0 -1.108757 -2.360150 0.791664 6 1 0 -3.127553 -2.057079 -0.638378 7 1 0 -3.886729 0.189541 -1.287748 8 1 0 -2.595916 2.216063 -0.615264 9 6 0 -1.046794 1.121524 0.473821 10 6 0 -0.310445 2.220794 0.707603 11 1 0 0.626568 2.215106 1.248921 12 1 0 -0.579842 3.204049 0.349256 13 6 0 -0.656725 -0.226110 0.967126 14 6 0 0.371261 -0.422041 1.812498 15 1 0 0.963847 0.379228 2.229981 16 1 0 0.652544 -1.395009 2.186446 17 16 0 2.263973 -0.395654 -0.434225 18 8 0 2.347762 1.009435 -0.493282 19 8 0 1.872185 -1.456813 -1.271452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346964 0.000000 3 C 2.439474 1.458278 0.000000 4 C 2.833141 2.437104 1.346828 0.000000 5 H 1.090146 2.130094 3.442852 3.923126 0.000000 6 H 2.133631 1.089375 2.184291 3.392979 2.492471 7 H 3.394412 2.184298 1.088634 2.134233 4.306043 8 H 3.923315 3.441631 2.130668 1.090328 5.013263 9 C 2.524512 2.871084 2.467720 1.472745 3.496701 10 C 3.774219 4.210534 3.672135 2.441983 4.650743 11 H 4.212956 4.910857 4.598583 3.454459 4.914612 12 H 4.658637 4.871109 4.042451 2.703847 5.606763 13 C 1.472895 2.467380 2.874253 2.525590 2.188435 14 C 2.444026 3.674988 4.217077 3.778250 2.643639 15 H 3.453397 4.597673 4.913274 4.212942 3.724062 16 H 2.703515 4.043152 4.874746 4.659768 2.445219 17 S 3.948364 4.875336 5.276625 4.823785 4.091132 18 O 4.587509 5.372432 5.405795 4.637472 4.995269 19 O 3.759394 4.528225 5.136874 5.028853 3.736105 6 7 8 9 10 6 H 0.000000 7 H 2.458725 0.000000 8 H 4.306148 2.495040 0.000000 9 C 3.958543 3.469431 2.187213 0.000000 10 C 5.296032 4.571349 2.640715 1.343599 0.000000 11 H 5.992236 5.559448 3.722847 2.144025 1.082151 12 H 5.928382 4.764719 2.443557 2.137866 1.080638 13 C 3.469162 3.961080 3.496945 1.487152 2.484874 14 C 4.574040 5.302456 4.653789 2.487072 2.944501 15 H 5.559013 5.994872 4.913378 2.770879 2.707917 16 H 4.765197 5.931764 5.607308 3.486226 4.023475 17 S 5.645402 6.237154 5.520177 3.753339 3.844112 18 O 6.277231 6.338161 5.090263 3.531411 3.158414 19 O 5.075282 5.989645 5.821041 4.267814 4.712252 11 12 13 14 15 11 H 0.000000 12 H 1.800786 0.000000 13 C 2.772325 3.486210 0.000000 14 C 2.708754 4.024202 1.345287 0.000000 15 H 2.108716 3.728231 2.141842 1.080501 0.000000 16 H 3.729954 5.103467 2.137113 1.079640 1.801866 17 S 3.511430 4.653921 3.243918 2.937826 3.064109 18 O 2.729729 3.754606 3.561783 3.357424 3.119061 19 O 4.624590 5.510241 3.594614 3.582495 4.056619 16 17 18 19 16 H 0.000000 17 S 3.234707 0.000000 18 O 3.979454 1.408823 0.000000 19 O 3.667206 1.407304 2.629467 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5077823 0.6711812 0.5806603 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1289735179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000475 0.000180 -0.000092 Rot= 1.000000 0.000031 -0.000065 -0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.129359632447E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.23D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011332 0.000016323 -0.000097449 2 6 -0.000029474 0.000020623 -0.000008188 3 6 -0.000149979 -0.000032548 0.000136414 4 6 -0.000170277 0.000016190 0.000141065 5 1 0.000001707 0.000024115 -0.000023257 6 1 0.000001815 0.000006605 -0.000003479 7 1 -0.000003024 -0.000009547 0.000030431 8 1 -0.000011517 -0.000020670 0.000029293 9 6 -0.000099007 0.000056426 -0.000023558 10 6 -0.000064878 0.000005952 -0.000130755 11 1 -0.000022926 -0.000000215 -0.000034798 12 1 -0.000006035 -0.000001789 -0.000006662 13 6 -0.000042435 0.000032702 -0.000039733 14 6 -0.000065583 0.000071760 -0.000009206 15 1 -0.000013012 0.000003709 0.000000516 16 1 -0.000002497 0.000008506 -0.000001858 17 16 0.000294847 -0.000131837 -0.000010078 18 8 0.000279391 -0.000115984 0.000135948 19 8 0.000091554 0.000049680 -0.000084647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294847 RMS 0.000082672 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051076370 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 9.03435 # 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 -1.447996 -1.369712 0.480195 2 6 0 -2.543401 -1.209760 -0.287137 3 6 0 -2.992780 0.121443 -0.677917 4 6 0 -2.295675 1.214628 -0.313314 5 1 0 -1.100421 -2.359124 0.777923 6 1 0 -3.127364 -2.058429 -0.641337 7 1 0 -3.903355 0.188174 -1.270811 8 1 0 -2.615993 2.217093 -0.598303 9 6 0 -1.053341 1.123544 0.472453 10 6 0 -0.314085 2.222622 0.697508 11 1 0 0.628482 2.216947 1.229237 12 1 0 -0.586500 3.205619 0.340802 13 6 0 -0.659515 -0.223599 0.964169 14 6 0 0.366812 -0.417308 1.811926 15 1 0 0.955835 0.385402 2.231672 16 1 0 0.650477 -1.389796 2.185245 17 16 0 2.271997 -0.399538 -0.434011 18 8 0 2.362531 1.005335 -0.485517 19 8 0 1.876900 -1.455036 -1.276674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346958 0.000000 3 C 2.439492 1.458338 0.000000 4 C 2.833201 2.437151 1.346827 0.000000 5 H 1.090131 2.130159 3.442920 3.923153 0.000000 6 H 2.133645 1.089363 2.184329 3.392964 2.492631 7 H 3.394381 2.184333 1.088634 2.134254 4.306097 8 H 3.923333 3.441716 2.130741 1.090302 5.013254 9 C 2.524309 2.870812 2.467587 1.472794 3.496356 10 C 3.773306 4.209586 3.671806 2.442236 4.649428 11 H 4.211525 4.909435 4.598034 3.454679 4.912557 12 H 4.657817 4.870250 4.042291 2.704292 5.605493 13 C 1.472924 2.467246 2.873956 2.525367 2.188504 14 C 2.444198 3.674695 4.216210 3.777393 2.644349 15 H 3.453476 4.597129 4.911919 4.211519 3.724782 16 H 2.703920 4.043011 4.873895 4.658930 2.446589 17 S 3.951627 4.885293 5.296111 4.846002 4.084356 18 O 4.592772 5.386479 5.431173 4.666084 4.990781 19 O 3.761489 4.536342 5.153405 5.046340 3.728697 6 7 8 9 10 6 H 0.000000 7 H 2.458786 0.000000 8 H 4.306210 2.495211 0.000000 9 C 3.958163 3.469362 2.187293 0.000000 10 C 5.294756 4.571227 2.641579 1.343548 0.000000 11 H 5.990348 5.559110 3.723778 2.144010 1.082220 12 H 5.927123 4.764850 2.444983 2.137828 1.080617 13 C 3.469081 3.960706 3.496584 1.487171 2.484840 14 C 4.573952 5.301340 4.652569 2.487016 2.945298 15 H 5.558687 5.993164 4.911395 2.770648 2.709563 16 H 4.765366 5.930573 5.606033 3.486191 4.024090 17 S 5.652256 6.259442 5.546729 3.768200 3.852776 18 O 6.288869 6.367555 5.125112 3.549628 3.169481 19 O 5.080393 6.009286 5.842158 4.277246 4.714126 11 12 13 14 15 11 H 0.000000 12 H 1.800825 0.000000 13 C 2.772267 3.486181 0.000000 14 C 2.710590 4.024750 1.345200 0.000000 15 H 2.113431 3.729318 2.141683 1.080500 0.000000 16 H 3.731358 5.103912 2.137082 1.079613 1.801868 17 S 3.509064 4.665673 3.252634 2.945213 3.074782 18 O 2.723106 3.771053 3.569962 3.359322 3.121894 19 O 4.617531 5.514189 3.601557 3.591196 4.067440 16 17 18 19 16 H 0.000000 17 S 3.235806 0.000000 18 O 3.975015 1.408729 0.000000 19 O 3.673316 1.407216 2.629675 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5115117 0.6676416 0.5774227 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9383988747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 -0.000072 -0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.129781583634E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004457 0.000014033 -0.000098037 2 6 -0.000032125 0.000023037 -0.000002755 3 6 -0.000146783 -0.000031717 0.000138260 4 6 -0.000155244 0.000017124 0.000140847 5 1 0.000000165 0.000024388 -0.000023322 6 1 0.000000657 0.000006466 -0.000002921 7 1 -0.000000572 -0.000009543 0.000032070 8 1 -0.000008971 -0.000020998 0.000029396 9 6 -0.000086051 0.000059253 -0.000030279 10 6 -0.000050543 -0.000010372 -0.000144575 11 1 -0.000025524 -0.000002400 -0.000038139 12 1 -0.000004189 -0.000002441 -0.000008127 13 6 -0.000038170 0.000027733 -0.000042667 14 6 -0.000060996 0.000062364 -0.000013716 15 1 -0.000012134 0.000002913 -0.000000102 16 1 -0.000002473 0.000007368 -0.000002055 17 16 0.000278235 -0.000117840 0.000000896 18 8 0.000248446 -0.000105029 0.000142898 19 8 0.000091816 0.000055660 -0.000077672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278235 RMS 0.000078661 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058102557 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 9.29997 # 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 -1.446572 -1.368919 0.473555 2 6 0 -2.546539 -1.209987 -0.287429 3 6 0 -3.004663 0.121303 -0.667858 4 6 0 -2.309033 1.215558 -0.303645 5 1 0 -1.092457 -2.358202 0.763836 6 1 0 -3.127968 -2.059449 -0.643851 7 1 0 -3.920411 0.187134 -1.252829 8 1 0 -2.635617 2.218128 -0.580939 9 6 0 -1.059354 1.125270 0.470574 10 6 0 -0.316604 2.223850 0.686027 11 1 0 0.631781 2.217881 1.207472 12 1 0 -0.591744 3.206601 0.330798 13 6 0 -0.662131 -0.221412 0.960866 14 6 0 0.362519 -0.413089 1.810975 15 1 0 0.948118 0.390948 2.232966 16 1 0 0.648330 -1.385130 2.183742 17 16 0 2.279907 -0.403128 -0.433483 18 8 0 2.376205 1.001553 -0.477038 19 8 0 1.881816 -1.452878 -1.281760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.439515 1.458403 0.000000 4 C 2.833266 2.437200 1.346828 0.000000 5 H 1.090111 2.130237 3.442997 3.923179 0.000000 6 H 2.133664 1.089349 2.184368 3.392944 2.492817 7 H 3.394345 2.184369 1.088632 2.134278 4.306158 8 H 3.923351 3.441810 2.130827 1.090273 5.013238 9 C 2.524069 2.870490 2.467428 1.472842 3.495952 10 C 3.772262 4.208499 3.671426 2.442514 4.647925 11 H 4.209906 4.907823 4.597415 3.454926 4.910228 12 H 4.656876 4.869259 4.042098 2.704783 5.604041 13 C 1.472953 2.467086 2.873613 2.525106 2.188578 14 C 2.444404 3.674366 4.215223 3.776413 2.645169 15 H 3.453578 4.596522 4.910394 4.209918 3.725603 16 H 2.704370 4.042840 4.872918 4.657968 2.448131 17 S 3.955011 4.895604 5.315698 4.867789 4.077834 18 O 4.597432 5.400025 5.455730 4.693327 4.985914 19 O 3.763820 4.545109 5.170357 5.063642 3.721609 6 7 8 9 10 6 H 0.000000 7 H 2.458853 0.000000 8 H 4.306278 2.495409 0.000000 9 C 3.957719 3.469274 2.187377 0.000000 10 C 5.293297 4.571083 2.642547 1.343494 0.000000 11 H 5.988210 5.558728 3.724822 2.144004 1.082301 12 H 5.925678 4.764985 2.446581 2.137787 1.080597 13 C 3.468984 3.960271 3.496164 1.487187 2.484801 14 C 4.573857 5.300061 4.651168 2.486955 2.946212 15 H 5.558327 5.991234 4.909155 2.770415 2.711471 16 H 4.765545 5.929202 5.604572 3.486150 4.024796 17 S 5.659749 6.282013 5.572710 3.782061 3.859558 18 O 6.300276 6.396288 5.158411 3.565998 3.177727 19 O 5.086530 6.029620 5.862988 4.285790 4.714188 11 12 13 14 15 11 H 0.000000 12 H 1.800872 0.000000 13 C 2.772214 3.486146 0.000000 14 C 2.712695 4.025381 1.345114 0.000000 15 H 2.118818 3.730593 2.141524 1.080499 0.000000 16 H 3.732969 5.104427 2.137048 1.079587 1.801873 17 S 3.504103 4.675538 3.260800 2.951960 3.084505 18 O 2.712940 3.784648 3.576967 3.360230 3.123522 19 O 4.607964 5.516302 3.607983 3.599226 4.077350 16 17 18 19 16 H 0.000000 17 S 3.236701 0.000000 18 O 3.970082 1.408652 0.000000 19 O 3.679100 1.407134 2.629872 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5158155 0.6642367 0.5743159 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7663925409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000439 0.000133 -0.000153 Rot= 1.000000 0.000041 -0.000078 -0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.130187277559E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002479 0.000011905 -0.000098566 2 6 -0.000034645 0.000024852 0.000002668 3 6 -0.000143968 -0.000030356 0.000140085 4 6 -0.000141246 0.000018032 0.000140743 5 1 -0.000001242 0.000024306 -0.000023266 6 1 -0.000000417 0.000006203 -0.000002350 7 1 0.000001780 -0.000009418 0.000033589 8 1 -0.000006696 -0.000020979 0.000029375 9 6 -0.000073853 0.000062821 -0.000036431 10 6 -0.000038693 -0.000026353 -0.000157342 11 1 -0.000028263 -0.000004529 -0.000041142 12 1 -0.000002621 -0.000003101 -0.000009499 13 6 -0.000034500 0.000023440 -0.000045483 14 6 -0.000056703 0.000053754 -0.000018061 15 1 -0.000011225 0.000002312 -0.000000668 16 1 -0.000002452 0.000006291 -0.000002246 17 16 0.000264061 -0.000105168 0.000010765 18 8 0.000220711 -0.000095121 0.000149505 19 8 0.000092453 0.000061111 -0.000071677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264061 RMS 0.000075620 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064818394 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 9.56560 # 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 -1.445414 -1.368229 0.466828 2 6 0 -2.550119 -1.210073 -0.287421 3 6 0 -3.016679 0.121333 -0.657313 4 6 0 -2.322051 1.216473 -0.293843 5 1 0 -1.084965 -2.357393 0.749533 6 1 0 -3.129388 -2.060136 -0.645876 7 1 0 -3.937758 0.186429 -1.233928 8 1 0 -2.654630 2.219172 -0.563307 9 6 0 -1.064821 1.126699 0.468202 10 6 0 -0.318063 2.224479 0.673276 11 1 0 0.636324 2.217905 1.183839 12 1 0 -0.595626 3.207001 0.319360 13 6 0 -0.664568 -0.219557 0.957242 14 6 0 0.358416 -0.409397 1.809630 15 1 0 0.940774 0.395847 2.233800 16 1 0 0.646131 -1.381027 2.181931 17 16 0 2.287677 -0.406412 -0.432656 18 8 0 2.388741 0.998106 -0.467908 19 8 0 1.886918 -1.450356 -1.286694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.439541 1.458471 0.000000 4 C 2.833337 2.437248 1.346830 0.000000 5 H 1.090087 2.130327 3.443082 3.923205 0.000000 6 H 2.133685 1.089335 2.184408 3.392917 2.493030 7 H 3.394305 2.184407 1.088627 2.134306 4.306226 8 H 3.923369 3.441911 2.130926 1.090240 5.013216 9 C 2.523791 2.870118 2.467245 1.472889 3.495490 10 C 3.771087 4.207274 3.670997 2.442819 4.646235 11 H 4.208100 4.906022 4.596726 3.455198 4.907627 12 H 4.655816 4.868137 4.041873 2.705321 5.602408 13 C 1.472982 2.466902 2.873224 2.524806 2.188657 14 C 2.444643 3.674000 4.214113 3.775309 2.646099 15 H 3.453701 4.595852 4.908699 4.208139 3.726525 16 H 2.704867 4.042640 4.871814 4.656884 2.449846 17 S 3.958552 4.906244 5.335276 4.889030 4.071683 18 O 4.601524 5.413036 5.479340 4.719061 4.980779 19 O 3.766434 4.554512 5.187638 5.080664 3.714973 6 7 8 9 10 6 H 0.000000 7 H 2.458926 0.000000 8 H 4.306354 2.495635 0.000000 9 C 3.957212 3.469168 2.187464 0.000000 10 C 5.291657 4.570916 2.643617 1.343437 0.000000 11 H 5.985824 5.558302 3.725977 2.144006 1.082393 12 H 5.924049 4.765124 2.448348 2.137745 1.080576 13 C 3.468870 3.959775 3.495684 1.487201 2.484756 14 C 4.573754 5.298619 4.649586 2.486890 2.947241 15 H 5.557932 5.989079 4.906653 2.770178 2.713632 16 H 4.765735 5.927652 5.602927 3.486103 4.025592 17 S 5.667879 6.304723 5.597960 3.794893 3.864525 18 O 6.311439 6.424188 5.189960 3.580492 3.183250 19 O 5.093703 6.050513 5.883399 4.293441 4.712519 11 12 13 14 15 11 H 0.000000 12 H 1.800926 0.000000 13 C 2.772163 3.486107 0.000000 14 C 2.715062 4.026094 1.345029 0.000000 15 H 2.124853 3.732048 2.141365 1.080499 0.000000 16 H 3.734782 5.105010 2.137010 1.079562 1.801884 17 S 3.496721 4.683558 3.268407 2.958023 3.093178 18 O 2.699470 3.795451 3.582799 3.360128 3.123868 19 O 4.596048 5.516648 3.613890 3.606541 4.086262 16 17 18 19 16 H 0.000000 17 S 3.237378 0.000000 18 O 3.964671 1.408591 0.000000 19 O 3.684525 1.407056 2.630057 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206578 0.6609743 0.5713495 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6129479563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\hda14\3rd Year Labs\IRC_exo3.chk" B after Tr= -0.000419 0.000108 -0.000182 Rot= 1.000000 0.000046 -0.000083 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.130580932224E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.85D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009388 0.000009978 -0.000098857 2 6 -0.000037110 0.000026081 0.000008101 3 6 -0.000141432 -0.000028385 0.000141819 4 6 -0.000128378 0.000018772 0.000140444 5 1 -0.000002488 0.000023855 -0.000023068 6 1 -0.000001398 0.000005847 -0.000001752 7 1 0.000003945 -0.000009153 0.000034898 8 1 -0.000004721 -0.000020608 0.000029168 9 6 -0.000062540 0.000066524 -0.000042048 10 6 -0.000029116 -0.000041457 -0.000168823 11 1 -0.000030878 -0.000006522 -0.000043630 12 1 -0.000001324 -0.000003756 -0.000010753 13 6 -0.000031397 0.000019744 -0.000048254 14 6 -0.000052496 0.000045840 -0.000022414 15 1 -0.000010269 0.000001876 -0.000001200 16 1 -0.000002424 0.000005300 -0.000002450 17 16 0.000252075 -0.000093580 0.000019685 18 8 0.000195937 -0.000086390 0.000155689 19 8 0.000093403 0.000066035 -0.000066556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252075 RMS 0.000073393 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070746056 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 9.83125 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001463 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00765 -9.83125 2 -0.00761 -9.56560 3 -0.00757 -9.29997 4 -0.00753 -9.03435 5 -0.00748 -8.76872 6 -0.00744 -8.50308 7 -0.00739 -8.23743 8 -0.00733 -7.97176 9 -0.00727 -7.70608 10 -0.00721 -7.44038 11 -0.00714 -7.17467 12 -0.00706 -6.90896 13 -0.00698 -6.64323 14 -0.00689 -6.37750 15 -0.00678 -6.11177 16 -0.00667 -5.84603 17 -0.00655 -5.58030 18 -0.00642 -5.31456 19 -0.00627 -5.04883 20 -0.00611 -4.78309 21 -0.00593 -4.51736 22 -0.00574 -4.25163 23 -0.00553 -3.98589 24 -0.00529 -3.72016 25 -0.00503 -3.45442 26 -0.00474 -3.18868 27 -0.00442 -2.92295 28 -0.00407 -2.65721 29 -0.00369 -2.39148 30 -0.00327 -2.12574 31 -0.00282 -1.86001 32 -0.00234 -1.59428 33 -0.00185 -1.32854 34 -0.00135 -1.06281 35 -0.00087 -0.79709 36 -0.00044 -0.53138 37 -0.00013 -0.26570 38 0.00000 0.00000 39 -0.00017 0.26571 40 -0.00080 0.53135 41 -0.00207 0.79703 42 -0.00416 1.06274 43 -0.00721 1.32847 44 -0.01127 1.59421 45 -0.01622 1.85995 46 -0.02186 2.12570 47 -0.02793 2.39145 48 -0.03413 2.65719 49 -0.04016 2.92292 50 -0.04572 3.18860 51 -0.05054 3.45415 52 -0.05444 3.71933 53 -0.05741 3.98387 54 -0.05963 4.24821 55 -0.06131 4.51272 56 -0.06262 4.77727 57 -0.06370 5.04221 58 -0.06462 5.30752 59 -0.06542 5.57299 60 -0.06613 5.83853 61 -0.06676 6.10410 62 -0.06733 6.36968 63 -0.06783 6.63528 64 -0.06829 6.90090 65 -0.06870 7.16654 66 -0.06907 7.43221 67 -0.06941 7.69790 68 -0.06971 7.96361 69 -0.06999 8.22933 70 -0.07024 8.49507 71 -0.07047 8.76081 72 -0.07067 9.02656 73 -0.07085 9.29231 74 -0.07101 9.55807 75 -0.07115 9.82383 76 -0.07127 10.08959 77 -0.07138 10.35535 78 -0.07147 10.62110 79 -0.07155 10.88685 80 -0.07161 11.15259 81 -0.07167 11.41833 82 -0.07172 11.68407 83 -0.07176 11.94982 84 -0.07180 12.21556 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.445414 -1.368229 0.466828 2 6 0 -2.550119 -1.210073 -0.287421 3 6 0 -3.016679 0.121333 -0.657313 4 6 0 -2.322051 1.216473 -0.293843 5 1 0 -1.084965 -2.357393 0.749533 6 1 0 -3.129388 -2.060136 -0.645876 7 1 0 -3.937758 0.186429 -1.233928 8 1 0 -2.654630 2.219172 -0.563307 9 6 0 -1.064821 1.126699 0.468202 10 6 0 -0.318063 2.224479 0.673276 11 1 0 0.636324 2.217905 1.183839 12 1 0 -0.595626 3.207001 0.319360 13 6 0 -0.664568 -0.219557 0.957242 14 6 0 0.358416 -0.409397 1.809630 15 1 0 0.940774 0.395847 2.233800 16 1 0 0.646131 -1.381027 2.181931 17 16 0 2.287677 -0.406412 -0.432656 18 8 0 2.388741 0.998106 -0.467908 19 8 0 1.886918 -1.450356 -1.286694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.439541 1.458471 0.000000 4 C 2.833337 2.437248 1.346830 0.000000 5 H 1.090087 2.130327 3.443082 3.923205 0.000000 6 H 2.133685 1.089335 2.184408 3.392917 2.493030 7 H 3.394305 2.184407 1.088627 2.134306 4.306226 8 H 3.923369 3.441911 2.130926 1.090240 5.013216 9 C 2.523791 2.870118 2.467245 1.472889 3.495490 10 C 3.771087 4.207274 3.670997 2.442819 4.646235 11 H 4.208100 4.906022 4.596726 3.455198 4.907627 12 H 4.655816 4.868137 4.041873 2.705321 5.602408 13 C 1.472982 2.466902 2.873224 2.524806 2.188657 14 C 2.444643 3.674000 4.214113 3.775309 2.646099 15 H 3.453701 4.595852 4.908699 4.208139 3.726525 16 H 2.704867 4.042640 4.871814 4.656884 2.449846 17 S 3.958552 4.906244 5.335276 4.889030 4.071683 18 O 4.601524 5.413036 5.479340 4.719061 4.980779 19 O 3.766434 4.554512 5.187638 5.080664 3.714973 6 7 8 9 10 6 H 0.000000 7 H 2.458926 0.000000 8 H 4.306354 2.495635 0.000000 9 C 3.957212 3.469168 2.187464 0.000000 10 C 5.291657 4.570916 2.643617 1.343437 0.000000 11 H 5.985824 5.558302 3.725977 2.144006 1.082393 12 H 5.924049 4.765124 2.448348 2.137745 1.080576 13 C 3.468870 3.959775 3.495684 1.487201 2.484756 14 C 4.573754 5.298619 4.649586 2.486890 2.947241 15 H 5.557932 5.989079 4.906653 2.770178 2.713632 16 H 4.765735 5.927652 5.602927 3.486103 4.025592 17 S 5.667879 6.304723 5.597960 3.794893 3.864525 18 O 6.311439 6.424188 5.189960 3.580492 3.183250 19 O 5.093703 6.050513 5.883399 4.293441 4.712519 11 12 13 14 15 11 H 0.000000 12 H 1.800926 0.000000 13 C 2.772163 3.486107 0.000000 14 C 2.715062 4.026094 1.345029 0.000000 15 H 2.124853 3.732048 2.141365 1.080499 0.000000 16 H 3.734782 5.105010 2.137010 1.079562 1.801884 17 S 3.496721 4.683558 3.268407 2.958023 3.093178 18 O 2.699470 3.795451 3.582799 3.360128 3.123868 19 O 4.596048 5.516648 3.613890 3.606541 4.086262 16 17 18 19 16 H 0.000000 17 S 3.237378 0.000000 18 O 3.964671 1.408591 0.000000 19 O 3.684525 1.407056 2.630057 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206578 0.6609743 0.5713495 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18658 -1.11843 -1.09018 -1.01278 -0.99030 Alpha occ. eigenvalues -- -0.90303 -0.83589 -0.76733 -0.73671 -0.71991 Alpha occ. eigenvalues -- -0.62809 -0.60558 -0.59299 -0.56112 -0.54510 Alpha occ. eigenvalues -- -0.54124 -0.52735 -0.52364 -0.50841 -0.49100 Alpha occ. eigenvalues -- -0.48655 -0.44860 -0.44032 -0.43998 -0.42682 Alpha occ. eigenvalues -- -0.40058 -0.39697 -0.35204 -0.31919 Alpha virt. eigenvalues -- -0.02976 -0.01290 0.01531 0.03718 0.03972 Alpha virt. eigenvalues -- 0.09352 0.11225 0.13954 0.14317 0.15385 Alpha virt. eigenvalues -- 0.16796 0.18938 0.19573 0.19906 0.21106 Alpha virt. eigenvalues -- 0.21447 0.21705 0.22045 0.22288 0.22488 Alpha virt. eigenvalues -- 0.22668 0.22791 0.23884 0.30516 0.31330 Alpha virt. eigenvalues -- 0.31678 0.32812 0.35404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.194933 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.110233 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.155991 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148146 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.843952 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853629 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850885 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849569 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.984099 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.317292 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.834800 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843924 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 3.901484 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.428340 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834479 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839113 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.855093 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.582265 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.571775 Mulliken charges: 1 1 C -0.194933 2 C -0.110233 3 C -0.155991 4 C -0.148146 5 H 0.156048 6 H 0.146371 7 H 0.149115 8 H 0.150431 9 C 0.015901 10 C -0.317292 11 H 0.165200 12 H 0.156076 13 C 0.098516 14 C -0.428340 15 H 0.165521 16 H 0.160887 17 S 1.144907 18 O -0.582265 19 O -0.571775 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038884 2 C 0.036137 3 C -0.006876 4 C 0.002286 9 C 0.015901 10 C 0.003984 13 C 0.098516 14 C -0.101931 17 S 1.144907 18 O -0.582265 19 O -0.571775 APT charges: 1 1 C -0.194933 2 C -0.110233 3 C -0.155991 4 C -0.148146 5 H 0.156048 6 H 0.146371 7 H 0.149115 8 H 0.150431 9 C 0.015901 10 C -0.317292 11 H 0.165200 12 H 0.156076 13 C 0.098516 14 C -0.428340 15 H 0.165521 16 H 0.160887 17 S 1.144907 18 O -0.582265 19 O -0.571775 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.038884 2 C 0.036137 3 C -0.006876 4 C 0.002286 9 C 0.015901 10 C 0.003984 13 C 0.098516 14 C -0.101931 17 S 1.144907 18 O -0.582265 19 O -0.571775 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.2630 Z= 1.4870 Tot= 1.5155 N-N= 3.286129479563D+02 E-N=-5.858661730709D+02 KE=-3.419245477629D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.542 17.861 120.047 34.990 10.024 44.918 This type of calculation cannot be archived. THOSE WHO ARE UNABLE TO LEARN FROM PAST MEETINGS ARE CONDEMNED TO REPEAT THEM. Job cpu time: 0 days 0 hours 6 minutes 52.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 24 16:17:14 2017.