Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1672. 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 11-Jun-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.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 S -0.64903 0.8215 0.0085 O -0.94737 2.2334 -0.15089 O -0.89752 -0.2808 -0.86119 C -5.23011 -0.06942 0.06674 C -4.14245 -0.30072 0.83934 C -3.20397 0.76575 1.17872 C -3.4767 2.09958 0.6505 C -4.64961 2.275 -0.20042 C -5.49265 1.25064 -0.46902 H -5.93437 -0.86449 -0.17868 H -3.9298 -1.29271 1.23678 H -4.82333 3.27321 -0.6033 H -6.37558 1.38105 -1.09094 C -2.58445 3.1227 0.82313 C -2.03588 0.47998 1.84402 H -1.82743 3.14259 1.59951 H -2.65528 4.05046 0.26843 H -1.46908 1.2298 2.38346 H -1.8045 -0.52662 2.16879 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 16 0 -0.649032 0.821501 0.008496 2 8 0 -0.947369 2.233397 -0.150894 3 8 0 -0.897522 -0.280795 -0.861188 4 6 0 -5.230111 -0.069420 0.066744 5 6 0 -4.142454 -0.300720 0.839337 6 6 0 -3.203975 0.765749 1.178721 7 6 0 -3.476701 2.099578 0.650496 8 6 0 -4.649612 2.275004 -0.200421 9 6 0 -5.492654 1.250638 -0.469021 10 1 0 -5.934369 -0.864489 -0.178684 11 1 0 -3.929798 -1.292712 1.236775 12 1 0 -4.823326 3.273214 -0.603297 13 1 0 -6.375577 1.381046 -1.090944 14 6 0 -2.584454 3.122696 0.823129 15 6 0 -2.035880 0.479983 1.844022 16 1 0 -1.827431 3.142589 1.599508 17 1 0 -2.655282 4.050464 0.268428 18 1 0 -1.469078 1.229797 2.383457 19 1 0 -1.804502 -0.526618 2.168792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.451847 0.000000 3 O 1.425887 2.613076 0.000000 4 C 4.667271 4.867465 4.435884 0.000000 5 C 3.762137 4.196531 3.663573 1.354030 0.000000 6 C 2.810742 3.002355 3.252108 2.457484 1.460575 7 C 3.168810 2.656625 3.821456 2.849520 2.498063 8 C 4.261568 3.702808 4.587690 2.429955 2.823590 9 C 4.885986 4.661184 4.859457 1.448629 2.437530 10 H 5.550891 5.870932 5.116282 1.090114 2.136624 11 H 4.091698 4.822235 3.823627 2.134533 1.089600 12 H 4.879541 4.038432 5.301832 3.433312 3.913794 13 H 5.857916 5.574553 5.729188 2.180868 3.397228 14 C 3.115282 2.102289 4.155288 4.214407 3.761303 15 C 2.325755 2.870367 3.031964 3.696441 2.461004 16 H 3.050802 2.159872 4.317327 4.923880 4.218242 17 H 3.810355 2.528741 4.808904 4.862496 4.633618 18 H 2.545510 2.775307 3.624401 4.604399 3.445828 19 H 2.796322 3.705847 3.172353 4.045050 2.698981 6 7 8 9 10 6 C 0.000000 7 C 1.460309 0.000000 8 C 2.503947 1.459642 0.000000 9 C 2.861507 2.457251 1.353585 0.000000 10 H 3.457640 3.938701 3.392269 2.180177 0.000000 11 H 2.183449 3.472269 3.913089 3.438152 2.491025 12 H 3.476387 2.182388 1.090371 2.134676 4.305264 13 H 3.948294 3.457222 2.138024 1.087818 2.463597 14 C 2.462814 1.368458 2.455833 3.692138 5.303132 15 C 1.374312 2.474582 3.772723 4.230055 4.593165 16 H 2.778723 2.169928 3.457912 4.614342 6.007127 17 H 3.452398 2.150968 2.710983 4.053830 5.925292 18 H 2.162544 2.791097 4.229028 4.932163 5.557825 19 H 2.146853 3.463867 4.642942 4.870232 4.762416 11 12 13 14 15 11 H 0.000000 12 H 5.003193 0.000000 13 H 4.306866 2.495512 0.000000 14 C 4.634316 2.658927 4.590167 0.000000 15 C 2.664230 4.643422 5.315911 2.885669 0.000000 16 H 4.921729 3.720860 5.570206 1.084548 2.681923 17 H 5.577779 2.462608 4.776430 1.083265 3.951517 18 H 3.705816 4.934291 6.013990 2.694764 1.083732 19 H 2.443857 5.588962 5.929569 3.966942 1.082708 16 17 18 19 16 H 0.000000 17 H 1.811449 0.000000 18 H 2.098039 3.719757 0.000000 19 H 3.713178 5.028408 1.800995 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6575477 0.8108499 0.6889822 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0706794355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.540825846753E-02 A.U. after 22 cycles NFock= 21 Conv=0.98D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.67D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.81D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84633 -0.77303 -0.74641 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56412 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43962 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37825 -0.34186 -0.31061 Alpha virt. eigenvalues -- -0.03545 -0.00814 0.02267 0.03184 0.04514 Alpha virt. eigenvalues -- 0.09322 0.10419 0.14093 0.14312 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21435 0.21470 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22677 0.23313 0.28455 0.29399 Alpha virt. eigenvalues -- 0.30003 0.30518 0.33596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.808461 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.645434 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.621917 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.058260 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243055 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.808380 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.142082 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.079201 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.209111 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857459 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.838216 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856491 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846395 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.101264 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.529711 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848901 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852580 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826681 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.826401 Mulliken charges: 1 1 S 1.191539 2 O -0.645434 3 O -0.621917 4 C -0.058260 5 C -0.243055 6 C 0.191620 7 C -0.142082 8 C -0.079201 9 C -0.209111 10 H 0.142541 11 H 0.161784 12 H 0.143509 13 H 0.153605 14 C -0.101264 15 C -0.529711 16 H 0.151099 17 H 0.147420 18 H 0.173319 19 H 0.173599 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.191539 2 O -0.645434 3 O -0.621917 4 C 0.084281 5 C -0.081271 6 C 0.191620 7 C -0.142082 8 C 0.064308 9 C -0.055506 14 C 0.197255 15 C -0.182793 APT charges: 1 1 S 1.191539 2 O -0.645434 3 O -0.621917 4 C -0.058260 5 C -0.243055 6 C 0.191620 7 C -0.142082 8 C -0.079201 9 C -0.209111 10 H 0.142541 11 H 0.161784 12 H 0.143509 13 H 0.153605 14 C -0.101264 15 C -0.529711 16 H 0.151099 17 H 0.147420 18 H 0.173319 19 H 0.173599 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.191539 2 O -0.645434 3 O -0.621917 4 C 0.084281 5 C -0.081271 6 C 0.191620 7 C -0.142082 8 C 0.064308 9 C -0.055506 14 C 0.197255 15 C -0.182793 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4324 Y= 1.3991 Z= 2.4963 Tot= 2.8942 N-N= 3.410706794355D+02 E-N=-6.107213555193D+02 KE=-3.438872771696D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.501 5.262 124.262 19.009 1.585 50.928 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002291 -0.000051478 0.000015850 2 8 -0.000017188 0.000051239 0.000012718 3 8 -0.000000430 0.000000550 0.000001168 4 6 -0.000006195 0.000007407 -0.000008329 5 6 0.000010298 0.000001864 0.000005394 6 6 -0.000021011 0.000006241 -0.000026907 7 6 -0.000046453 -0.000039649 0.000011507 8 6 0.000012510 0.000005633 0.000012529 9 6 -0.000004694 -0.000013169 0.000001095 10 1 0.000000085 0.000000616 0.000000466 11 1 -0.000001469 0.000000771 0.000002550 12 1 -0.000000177 0.000000013 0.000000420 13 1 0.000001075 -0.000000415 -0.000000236 14 6 0.000074767 0.000013031 -0.000023150 15 6 0.000028216 0.000012385 -0.000005917 16 1 -0.000006052 -0.000000803 0.000010032 17 1 -0.000016603 0.000007000 -0.000005247 18 1 -0.000004944 -0.000002250 0.000002431 19 1 0.000000556 0.000001016 -0.000006375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074767 RMS 0.000018619 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 0.2659 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.019141 -0.269612 -0.262668 2 8 0 1.709572 1.146755 -0.421170 3 8 0 1.773449 -1.369992 -1.138218 4 6 0 -2.557795 -1.159971 -0.210968 5 6 0 -1.468972 -1.391495 0.562229 6 6 0 -0.531096 -0.325891 0.897390 7 6 0 -0.802214 1.003808 0.370153 8 6 0 -1.974131 1.182904 -0.477651 9 6 0 -2.819645 0.158629 -0.745947 10 1 0 -3.261775 -1.955667 -0.455384 11 1 0 -1.257008 -2.383509 0.959766 12 1 0 -2.147890 2.181195 -0.880139 13 1 0 -3.702865 0.291140 -1.366886 14 6 0 0.105294 2.021958 0.533413 15 6 0 0.648455 -0.612226 1.552251 16 1 0 0.842792 2.050878 1.329168 17 1 0 0.040716 2.945021 -0.030610 18 1 0 1.202066 0.135791 2.108507 19 1 0 0.876412 -1.619618 1.877756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.458441 0.000000 3 O 1.427512 2.617681 0.000000 4 C 4.663020 4.855470 4.434363 0.000000 5 C 3.755796 4.184845 3.661321 1.355350 0.000000 6 C 2.802251 2.987956 3.247272 2.455943 1.458580 7 C 3.159447 2.637366 3.813680 2.846349 2.493779 8 C 4.254673 3.684314 4.582356 2.429165 2.822067 9 C 4.881680 4.647116 4.856653 1.446884 2.436909 10 H 5.546891 5.860075 5.114954 1.090165 2.137281 11 H 4.086081 4.813559 3.822620 2.135348 1.089522 12 H 4.873589 4.020042 5.296644 3.432084 3.912220 13 H 5.854493 5.560659 5.727274 2.180150 3.397502 14 C 3.089959 2.061775 4.133088 4.215544 3.759096 15 C 2.300021 2.848574 3.013046 3.699866 2.463920 16 H 3.049986 2.152309 4.319314 4.923978 4.216916 17 H 3.781782 2.484226 4.780010 4.861661 4.629901 18 H 2.540557 2.771078 3.624235 4.603858 3.443547 19 H 2.776646 3.692159 3.156436 4.045716 2.698791 6 7 8 9 10 6 C 0.000000 7 C 1.455879 0.000000 8 C 2.499910 1.457476 0.000000 9 C 2.858806 2.455613 1.354997 0.000000 10 H 3.455832 3.935663 3.392513 2.179484 0.000000 11 H 2.182804 3.468199 3.911488 3.437115 2.490941 12 H 3.472623 2.181814 1.090309 2.135424 4.305204 13 H 3.945604 3.455282 2.138808 1.087750 2.464455 14 C 2.459647 1.373628 2.459730 3.696489 5.304373 15 C 1.379193 2.472522 3.771068 4.231271 4.596230 16 H 2.779034 2.173042 3.457316 4.615210 6.007037 17 H 3.447755 2.153938 2.713764 4.056767 5.924831 18 H 2.164210 2.791499 4.227634 4.931794 5.556402 19 H 2.148471 3.460205 4.639792 4.868965 4.762463 11 12 13 14 15 11 H 0.000000 12 H 5.001545 0.000000 13 H 4.306887 2.495432 0.000000 14 C 4.630959 2.664643 4.594447 0.000000 15 C 2.668197 4.641042 5.317087 2.876105 0.000000 16 H 4.920306 3.720511 5.570313 1.085342 2.679488 17 H 5.572986 2.468831 4.779448 1.083669 3.940660 18 H 3.703178 4.933344 6.013388 2.690995 1.084174 19 H 2.444937 5.585568 5.928615 3.957645 1.082939 16 17 18 19 16 H 0.000000 17 H 1.814336 0.000000 18 H 2.098572 3.717032 0.000000 19 H 3.711418 5.017587 1.800211 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663652 0.8142131 0.6910839 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4364052131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= 5.050956 -2.063874 -0.525575 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) = -0.558506380065E-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=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.84D-05 Max=8.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.37D-06 Max=9.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.28D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.97D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001207501 -0.000281044 0.001965594 2 8 -0.002438375 0.001333281 0.001156981 3 8 -0.000262528 0.000302435 0.000126229 4 6 -0.000154157 0.000244109 -0.000070559 5 6 0.000212327 0.000175419 0.000195872 6 6 -0.000374108 0.000154474 -0.000592622 7 6 -0.000207011 -0.000815291 -0.000275817 8 6 0.000420978 0.000049328 0.000213329 9 6 -0.000031428 -0.000204692 0.000127906 10 1 0.000001761 0.000006139 0.000008081 11 1 0.000000592 0.000009068 0.000007530 12 1 0.000022773 -0.000003744 0.000007785 13 1 0.000004345 0.000014039 0.000013579 14 6 0.002492820 -0.000861570 -0.001311754 15 6 0.001633855 0.000026937 -0.001430143 16 1 -0.000194083 0.000063308 0.000016925 17 1 0.000140848 -0.000113086 -0.000125207 18 1 -0.000102555 -0.000091696 0.000045935 19 1 0.000041447 -0.000007415 -0.000079643 ------------------------------------------------------------------- Cartesian Forces: Max 0.002492820 RMS 0.000724724 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 = 0.000003112 at pt 43 Maximum DWI gradient std dev = 0.071137428 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 0.26579 # 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 16 0 2.015070 -0.269490 -0.256278 2 8 0 1.694000 1.153433 -0.413246 3 8 0 1.771723 -1.368126 -1.137509 4 6 0 -2.558449 -1.158619 -0.211047 5 6 0 -1.468214 -1.390208 0.563264 6 6 0 -0.531964 -0.325288 0.893805 7 6 0 -0.801486 0.999398 0.368050 8 6 0 -1.971702 1.182721 -0.476316 9 6 0 -2.819616 0.157977 -0.744974 10 1 0 -3.261604 -1.955370 -0.454629 11 1 0 -1.256810 -2.382346 0.960526 12 1 0 -2.145738 2.180915 -0.878711 13 1 0 -3.702677 0.292769 -1.365524 14 6 0 0.123333 2.012822 0.521608 15 6 0 0.660186 -0.611939 1.538812 16 1 0 0.837691 2.052951 1.338506 17 1 0 0.061180 2.932377 -0.049198 18 1 0 1.198182 0.133643 2.113822 19 1 0 0.882625 -1.619953 1.867050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.467117 0.000000 3 O 1.429261 2.624663 0.000000 4 C 4.659364 4.844563 4.433126 0.000000 5 C 3.749791 4.174120 3.659277 1.357131 0.000000 6 C 2.795208 2.974880 3.243566 2.453932 1.455980 7 C 3.151642 2.619466 3.807004 2.842412 2.488544 8 C 4.248727 3.666362 4.577906 2.428273 2.820317 9 C 4.878088 4.633973 4.854221 1.444544 2.436114 10 H 5.542998 5.850161 5.113273 1.090216 2.138168 11 H 4.080437 4.805856 3.821309 2.136436 1.089424 12 H 4.868699 4.001995 5.292369 3.430538 3.910403 13 H 5.851426 5.547224 5.725348 2.179128 3.397861 14 C 3.064755 2.019777 4.111043 4.217437 3.757043 15 C 2.274935 2.827691 2.995000 3.704116 2.467282 16 H 3.053405 2.147331 4.325139 4.924333 4.215868 17 H 3.756663 2.441982 4.754440 4.860544 4.625894 18 H 2.539133 2.769815 3.627039 4.602959 3.440352 19 H 2.759476 3.680998 3.143451 4.046271 2.697978 6 7 8 9 10 6 C 0.000000 7 C 1.450466 0.000000 8 C 2.494828 1.454636 0.000000 9 C 2.855257 2.453499 1.356921 0.000000 10 H 3.453459 3.931874 3.392924 2.178506 0.000000 11 H 2.182049 3.463312 3.909640 3.435743 2.490817 12 H 3.468016 2.181149 1.090230 2.136417 4.305097 13 H 3.942078 3.452754 2.139855 1.087680 2.465442 14 C 2.456563 1.380543 2.464567 3.702111 5.306353 15 C 1.385432 2.470541 3.769400 4.232903 4.599896 16 H 2.780240 2.176847 3.455947 4.616028 6.007178 17 H 3.442885 2.157475 2.715941 4.059604 5.924131 18 H 2.166209 2.792118 4.225819 4.931126 5.554332 19 H 2.150448 3.456042 4.636111 4.867267 4.762072 11 12 13 14 15 11 H 0.000000 12 H 4.999633 0.000000 13 H 4.306856 2.495224 0.000000 14 C 4.627628 2.671672 4.599804 0.000000 15 C 2.672756 4.638712 5.318668 2.865708 0.000000 16 H 4.919518 3.719311 5.570005 1.085928 2.678295 17 H 5.568026 2.474525 4.781930 1.084096 3.929727 18 H 3.699631 4.932380 6.012452 2.687333 1.084421 19 H 2.445447 5.581826 5.927312 3.947631 1.083196 16 17 18 19 16 H 0.000000 17 H 1.817164 0.000000 18 H 2.101145 3.715420 0.000000 19 H 3.711010 5.007044 1.798769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6746083 0.8173105 0.6929619 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7681984870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= 0.000214 -0.000115 -0.000107 Rot= 1.000000 0.000021 -0.000001 0.000033 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.621774504236E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.48D-04 Max=5.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.10D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.27D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.39D-08 Max=3.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.79D-09 Max=5.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002951661 -0.000339677 0.004795096 2 8 -0.006034049 0.003036457 0.002994450 3 8 -0.000650263 0.000672747 0.000281978 4 6 -0.000294704 0.000488886 -0.000114831 5 6 0.000362820 0.000413330 0.000400944 6 6 -0.000614926 0.000244150 -0.001211085 7 6 -0.000149252 -0.001589232 -0.000681044 8 6 0.000835373 0.000044256 0.000478658 9 6 -0.000046920 -0.000363820 0.000294483 10 1 0.000007292 0.000008513 0.000014554 11 1 0.000005951 0.000024111 0.000013782 12 1 0.000051333 -0.000007532 0.000028494 13 1 0.000005767 0.000036434 0.000029614 14 6 0.005712850 -0.002447060 -0.003291579 15 6 0.003680397 0.000095136 -0.003656457 16 1 -0.000309288 0.000102469 0.000107310 17 1 0.000439865 -0.000274800 -0.000378765 18 1 -0.000173249 -0.000136386 0.000110433 19 1 0.000122664 -0.000007982 -0.000216034 ------------------------------------------------------------------- Cartesian Forces: Max 0.006034049 RMS 0.001733487 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 = 0.000004469 at pt 68 Maximum DWI gradient std dev = 0.038891230 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 0.53152 # 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 16 0 2.011338 -0.269738 -0.250144 2 8 0 1.678513 1.161096 -0.405385 3 8 0 1.770036 -1.366643 -1.136913 4 6 0 -2.559248 -1.157160 -0.211293 5 6 0 -1.467366 -1.388831 0.564428 6 6 0 -0.533414 -0.324575 0.890087 7 6 0 -0.801288 0.994677 0.365897 8 6 0 -1.969286 1.182640 -0.474772 9 6 0 -2.819690 0.157038 -0.744005 10 1 0 -3.261258 -1.955217 -0.454124 11 1 0 -1.256497 -2.381226 0.961046 12 1 0 -2.143715 2.180574 -0.877395 13 1 0 -3.702389 0.294274 -1.364433 14 6 0 0.141969 2.003765 0.509895 15 6 0 0.671995 -0.611522 1.525861 16 1 0 0.830931 2.056335 1.348425 17 1 0 0.079860 2.920813 -0.065901 18 1 0 1.193186 0.131164 2.120206 19 1 0 0.887626 -1.620055 1.857975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.477212 0.000000 3 O 1.431008 2.633054 0.000000 4 C 4.656102 4.834316 4.432083 0.000000 5 C 3.743966 4.164039 3.657297 1.359272 0.000000 6 C 2.789067 2.962783 3.240450 2.451579 1.452915 7 C 3.144696 2.602304 3.800786 2.837953 2.482778 8 C 4.243256 3.648523 4.573817 2.427373 2.818568 9 C 4.874922 4.621324 4.851965 1.441780 2.435260 10 H 5.539198 5.840816 5.111413 1.090266 2.139226 11 H 4.074814 4.798902 3.819779 2.137727 1.089321 12 H 4.864353 3.983912 5.288434 3.428823 3.908574 13 H 5.848625 5.534010 5.723447 2.177881 3.398334 14 C 3.039904 1.977068 4.089282 4.219968 3.755348 15 C 2.250522 2.808018 2.977627 3.708956 2.470916 16 H 3.059313 2.143758 4.333082 4.924692 4.214972 17 H 3.734189 2.401572 4.731389 4.859619 4.622149 18 H 2.539420 2.770363 3.631116 4.601786 3.436476 19 H 2.744131 3.671934 3.132446 4.046861 2.696797 6 7 8 9 10 6 C 0.000000 7 C 1.444630 0.000000 8 C 2.489230 1.451301 0.000000 9 C 2.851187 2.451015 1.359240 0.000000 10 H 3.450657 3.927565 3.393489 2.177300 0.000000 11 H 2.181215 3.458054 3.907785 3.434175 2.490634 12 H 3.463067 2.180421 1.090139 2.137624 4.304977 13 H 3.938050 3.449782 2.141106 1.087622 2.466469 14 C 2.453946 1.388786 2.470063 3.708651 5.308938 15 C 1.392680 2.468998 3.768012 4.234955 4.603948 16 H 2.782129 2.180967 3.453782 4.616561 6.007308 17 H 3.438395 2.161682 2.717981 4.062718 5.923636 18 H 2.168419 2.793060 4.223831 4.930270 5.551778 19 H 2.152773 3.451891 4.632360 4.865445 4.761447 11 12 13 14 15 11 H 0.000000 12 H 4.997703 0.000000 13 H 4.306802 2.494955 0.000000 14 C 4.624650 2.679586 4.605926 0.000000 15 C 2.677675 4.636772 5.320667 2.855318 0.000000 16 H 4.919285 3.717288 5.569152 1.086539 2.678471 17 H 5.563460 2.480073 4.784381 1.084609 3.919403 18 H 3.695497 4.931592 6.011320 2.684175 1.084652 19 H 2.445634 5.578177 5.925943 3.937689 1.083483 16 17 18 19 16 H 0.000000 17 H 1.819821 0.000000 18 H 2.105506 3.714930 0.000000 19 H 3.711966 4.997326 1.796914 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6823214 0.8202357 0.6946880 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0751830190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= 0.000156 -0.000094 -0.000060 Rot= 1.000000 0.000016 0.000009 0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.748999511586E-02 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=6.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.03D-07 Max=7.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.63D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.57D-09 Max=7.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.004977291 -0.000795297 0.008411446 2 8 -0.010864710 0.005859647 0.005485860 3 8 -0.001164412 0.000966852 0.000421503 4 6 -0.000532353 0.000847286 -0.000228895 5 6 0.000581552 0.000766155 0.000711358 6 6 -0.001091552 0.000375358 -0.002088774 7 6 -0.000254543 -0.002697186 -0.001206712 8 6 0.001373317 0.000059483 0.000929318 9 6 -0.000099474 -0.000671763 0.000514683 10 1 0.000019935 0.000007737 0.000017148 11 1 0.000014285 0.000045478 0.000019393 12 1 0.000086776 -0.000015573 0.000054649 13 1 0.000014103 0.000062479 0.000040346 14 6 0.010299640 -0.004610648 -0.006021176 15 6 0.006418589 0.000271465 -0.006553485 16 1 -0.000490531 0.000191099 0.000280925 17 1 0.000763993 -0.000471002 -0.000666193 18 1 -0.000295499 -0.000190167 0.000245385 19 1 0.000198174 -0.000001403 -0.000366777 ------------------------------------------------------------------- Cartesian Forces: Max 0.010864710 RMS 0.003110120 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004747 at pt 68 Maximum DWI gradient std dev = 0.017226392 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 0.79730 # 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 16 0 2.007932 -0.270336 -0.244252 2 8 0 1.663151 1.169646 -0.397569 3 8 0 1.768383 -1.365480 -1.136408 4 6 0 -2.560193 -1.155616 -0.211694 5 6 0 -1.466430 -1.387397 0.565707 6 6 0 -0.535360 -0.323868 0.886264 7 6 0 -0.801597 0.989778 0.363696 8 6 0 -1.966902 1.182679 -0.473009 9 6 0 -2.819858 0.155830 -0.743046 10 1 0 -3.260774 -1.955191 -0.453828 11 1 0 -1.256145 -2.380168 0.961405 12 1 0 -2.141847 2.180200 -0.876157 13 1 0 -3.701984 0.295658 -1.363639 14 6 0 0.161128 1.994808 0.498244 15 6 0 0.683791 -0.610982 1.513411 16 1 0 0.822762 2.060826 1.358445 17 1 0 0.096734 2.910323 -0.080879 18 1 0 1.187329 0.128441 2.127231 19 1 0 0.891760 -1.619978 1.850074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.488600 0.000000 3 O 1.432713 2.642693 0.000000 4 C 4.653230 4.824732 4.431220 0.000000 5 C 3.738321 4.154594 3.655364 1.361761 0.000000 6 C 2.783751 2.951655 3.237807 2.448931 1.449393 7 C 3.138621 2.585897 3.795044 2.833099 2.476645 8 C 4.238264 3.630860 4.570073 2.426501 2.816858 9 C 4.872162 4.609181 4.849853 1.438628 2.434368 10 H 5.535515 5.832051 5.109413 1.090304 2.140447 11 H 4.069300 4.792733 3.818139 2.139212 1.089216 12 H 4.860565 3.965889 5.284835 3.426980 3.906776 13 H 5.846069 5.521035 5.721532 2.176433 3.398934 14 C 3.015438 1.933765 4.067787 4.223124 3.754038 15 C 2.226829 2.789557 2.960937 3.714303 2.474755 16 H 3.067178 2.141038 4.342588 4.924959 4.214151 17 H 3.714291 2.363030 4.710737 4.858831 4.618653 18 H 2.540934 2.772207 3.636038 4.600358 3.431990 19 H 2.730123 3.664553 3.122869 4.047530 2.695321 6 7 8 9 10 6 C 0.000000 7 C 1.438620 0.000000 8 C 2.483268 1.447488 0.000000 9 C 2.846698 2.448208 1.361937 0.000000 10 H 3.447454 3.922848 3.394216 2.175882 0.000000 11 H 2.180262 3.452594 3.905969 3.432438 2.490387 12 H 3.457930 2.179589 1.090037 2.139040 4.304859 13 H 3.933622 3.446409 2.142554 1.087582 2.467538 14 C 2.451921 1.398223 2.476165 3.716035 5.312094 15 C 1.400742 2.467925 3.766863 4.237352 4.608310 16 H 2.784640 2.185226 3.450737 4.616704 6.007328 17 H 3.434371 2.166366 2.719764 4.065982 5.923275 18 H 2.170770 2.794241 4.221592 4.929177 5.548784 19 H 2.155343 3.447841 4.628558 4.863525 4.760659 11 12 13 14 15 11 H 0.000000 12 H 4.995803 0.000000 13 H 4.306739 2.494627 0.000000 14 C 4.622077 2.688315 4.612738 0.000000 15 C 2.682924 4.635187 5.323010 2.844975 0.000000 16 H 4.919545 3.714378 5.567664 1.087228 2.679904 17 H 5.559310 2.485316 4.786670 1.085218 3.909729 18 H 3.690912 4.930868 6.009951 2.681420 1.084930 19 H 2.445633 5.574626 5.924534 3.927842 1.083820 16 17 18 19 16 H 0.000000 17 H 1.822200 0.000000 18 H 2.111410 3.715375 0.000000 19 H 3.714132 4.988414 1.794755 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6895169 0.8229931 0.6962602 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3596499322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.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) = -0.959108411985E-02 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.78D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=8.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.71D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.28D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.71D-09 Max=9.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.007125732 -0.001762686 0.012673946 2 8 -0.016794525 0.009890443 0.008525089 3 8 -0.001796431 0.001166973 0.000541404 4 6 -0.000883212 0.001320837 -0.000415600 5 6 0.000872726 0.001209025 0.001137122 6 6 -0.001815651 0.000464507 -0.003186470 7 6 -0.000529868 -0.004053189 -0.001903711 8 6 0.002013032 0.000128935 0.001561306 9 6 -0.000193539 -0.001145866 0.000790767 10 1 0.000039924 0.000002598 0.000014410 11 1 0.000024763 0.000068654 0.000020504 12 1 0.000126593 -0.000026937 0.000082321 13 1 0.000029204 0.000091391 0.000043604 14 6 0.016148811 -0.007277409 -0.009405377 15 6 0.009745992 0.000514641 -0.009940480 16 1 -0.000754186 0.000342541 0.000499631 17 1 0.001095645 -0.000679575 -0.000954520 18 1 -0.000468231 -0.000263012 0.000432732 19 1 0.000264687 0.000008129 -0.000516679 ------------------------------------------------------------------- Cartesian Forces: Max 0.016794525 RMS 0.004814590 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 = 0.000003842 at pt 69 Maximum DWI gradient std dev = 0.009246344 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 1.06311 # 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 16 0 2.004804 -0.271228 -0.238544 2 8 0 1.647880 1.178965 -0.389803 3 8 0 1.766744 -1.364558 -1.135970 4 6 0 -2.561269 -1.154013 -0.212207 5 6 0 -1.465427 -1.385939 0.567083 6 6 0 -0.537622 -0.323311 0.882408 7 6 0 -0.802262 0.984880 0.361389 8 6 0 -1.964553 1.182837 -0.471073 9 6 0 -2.820099 0.154413 -0.742085 10 1 0 -3.260181 -1.955266 -0.453695 11 1 0 -1.255799 -2.379198 0.961633 12 1 0 -2.140105 2.179812 -0.875009 13 1 0 -3.701480 0.296952 -1.363097 14 6 0 0.180683 1.985898 0.486634 15 6 0 0.695468 -0.610374 1.501420 16 1 0 0.813443 2.066190 1.368097 17 1 0 0.112039 2.900784 -0.094337 18 1 0 1.180943 0.125491 2.134442 19 1 0 0.895320 -1.619821 1.842964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.501111 0.000000 3 O 1.434369 2.653375 0.000000 4 C 4.650701 4.815730 4.430503 0.000000 5 C 3.732843 4.145726 3.653461 1.364534 0.000000 6 C 2.779060 2.941390 3.235452 2.446097 1.445486 7 C 3.133264 2.570049 3.789687 2.828070 2.470401 8 C 4.233694 3.613349 4.566605 2.425685 2.815228 9 C 4.869745 4.597461 4.847840 1.435180 2.433464 10 H 5.531938 5.823791 5.107290 1.090322 2.141790 11 H 4.063926 4.787301 3.816438 2.140848 1.089117 12 H 4.857258 3.947905 5.281490 3.425066 3.905049 13 H 5.843724 5.508257 5.719587 2.174840 3.399655 14 C 2.991307 1.889960 4.046478 4.226786 3.753057 15 C 2.203827 2.772282 2.944868 3.719999 2.478700 16 H 3.076387 2.138613 4.353063 4.925012 4.213320 17 H 3.696622 2.326106 4.692141 4.858173 4.615395 18 H 2.543068 2.774825 3.641291 4.598700 3.426997 19 H 2.717045 3.658524 3.114256 4.048297 2.693640 6 7 8 9 10 6 C 0.000000 7 C 1.432780 0.000000 8 C 2.477201 1.443295 0.000000 9 C 2.841989 2.445199 1.364941 0.000000 10 H 3.443947 3.917931 3.395091 2.174301 0.000000 11 H 2.179157 3.447174 3.904237 3.430579 2.490064 12 H 3.452838 2.178616 1.089928 2.140631 4.304759 13 H 3.928996 3.442755 2.144158 1.087568 2.468652 14 C 2.450520 1.408512 2.482770 3.724082 5.315688 15 C 1.409288 2.467327 3.765906 4.239980 4.612848 16 H 2.787649 2.189337 3.446755 4.616318 6.007116 17 H 3.430871 2.171248 2.721305 4.069344 5.923025 18 H 2.173127 2.795598 4.219103 4.927838 5.545411 19 H 2.157992 3.444026 4.624774 4.861556 4.759764 11 12 13 14 15 11 H 0.000000 12 H 4.993979 0.000000 13 H 4.306681 2.494250 0.000000 14 C 4.619867 2.697728 4.620090 0.000000 15 C 2.688410 4.633900 5.325584 2.834682 0.000000 16 H 4.920208 3.710510 5.565443 1.088030 2.682478 17 H 5.555561 2.490261 4.788801 1.085935 3.900649 18 H 3.686009 4.930152 6.008347 2.678975 1.085311 19 H 2.445549 5.571212 5.923125 3.918105 1.084240 16 17 18 19 16 H 0.000000 17 H 1.824069 0.000000 18 H 2.118644 3.716485 0.000000 19 H 3.717375 4.980214 1.792388 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962454 0.8256110 0.6976965 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6264850124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.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) = -0.126591679401E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.49D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.54D-07 Max=7.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.95D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.99D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.009208571 -0.003148930 0.017242042 2 8 -0.023304084 0.014781899 0.011829813 3 8 -0.002505947 0.001310785 0.000657428 4 6 -0.001323486 0.001854636 -0.000642049 5 6 0.001204084 0.001675649 0.001642749 6 6 -0.002637338 0.000382124 -0.004368272 7 6 -0.000888400 -0.005416017 -0.002778285 8 6 0.002687543 0.000268417 0.002309288 9 6 -0.000320155 -0.001726573 0.001107529 10 1 0.000064622 -0.000006570 0.000007358 11 1 0.000032773 0.000088565 0.000017726 12 1 0.000166519 -0.000038802 0.000107760 13 1 0.000050051 0.000121652 0.000039593 14 6 0.022706900 -0.010242129 -0.013150765 15 6 0.013276304 0.000768011 -0.013471217 16 1 -0.001073155 0.000537784 0.000706445 17 1 0.001401659 -0.000874818 -0.001213084 18 1 -0.000659701 -0.000351122 0.000624140 19 1 0.000330385 0.000015439 -0.000668198 ------------------------------------------------------------------- Cartesian Forces: Max 0.023304084 RMS 0.006695079 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 = 0.000001528 at pt 71 Maximum DWI gradient std dev = 0.005917162 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 1.32893 # 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 16 0 2.001883 -0.272342 -0.232945 2 8 0 1.632646 1.188910 -0.382075 3 8 0 1.765096 -1.363779 -1.135566 4 6 0 -2.562447 -1.152385 -0.212778 5 6 0 -1.464394 -1.384495 0.568532 6 6 0 -0.539980 -0.323029 0.878589 7 6 0 -0.803079 0.980170 0.358920 8 6 0 -1.962255 1.183104 -0.469016 9 6 0 -2.820392 0.152869 -0.741110 10 1 0 -3.259510 -1.955417 -0.453673 11 1 0 -1.255501 -2.378333 0.961768 12 1 0 -2.138459 2.179434 -0.873945 13 1 0 -3.700894 0.298195 -1.362750 14 6 0 0.200502 1.976932 0.475018 15 6 0 0.706929 -0.609745 1.489787 16 1 0 0.803287 2.072154 1.376948 17 1 0 0.126077 2.892000 -0.106539 18 1 0 1.174382 0.122343 2.141395 19 1 0 0.898621 -1.619668 1.836238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.514540 0.000000 3 O 1.435976 2.664865 0.000000 4 C 4.648440 4.807196 4.429882 0.000000 5 C 3.727509 4.137357 3.651573 1.367495 0.000000 6 C 2.774733 2.931815 3.233165 2.443213 1.441314 7 C 3.128402 2.554487 3.784588 2.823119 2.464328 8 C 4.229473 3.595958 4.563337 2.424953 2.813705 9 C 4.867584 4.586048 4.845876 1.431558 2.432567 10 H 5.528446 5.815936 5.105064 1.090315 2.143198 11 H 4.058705 4.782523 3.814726 2.142572 1.089029 12 H 4.854329 3.929925 5.278308 3.423145 3.903421 13 H 5.841544 5.495611 5.717588 2.173172 3.400475 14 C 2.967392 1.845704 4.025206 4.230789 3.752308 15 C 2.181411 2.756081 2.929294 3.725857 2.482658 16 H 3.086268 2.135912 4.363879 4.924739 4.212403 17 H 3.680719 2.290456 4.675140 4.857623 4.612346 18 H 2.545197 2.777674 3.646365 4.596843 3.421637 19 H 2.704439 3.653466 3.106103 4.049175 2.691881 6 7 8 9 10 6 C 0.000000 7 C 1.427447 0.000000 8 C 2.471304 1.438871 0.000000 9 C 2.837285 2.442139 1.368143 0.000000 10 H 3.440270 3.913058 3.396088 2.172628 0.000000 11 H 2.177880 3.442041 3.902624 3.428653 2.489656 12 H 3.448019 2.177482 1.089811 2.142345 4.304692 13 H 3.924398 3.438977 2.145853 1.087584 2.469819 14 C 2.449695 1.419222 2.489756 3.732556 5.319541 15 C 1.417939 2.467148 3.765072 4.242697 4.617414 16 H 2.790991 2.192995 3.441834 4.615287 6.006565 17 H 3.427904 2.176024 2.722655 4.072738 5.922850 18 H 2.175333 2.797041 4.216392 4.926255 5.541739 19 H 2.160540 3.440553 4.621075 4.859596 4.758831 11 12 13 14 15 11 H 0.000000 12 H 4.992263 0.000000 13 H 4.306638 2.493831 0.000000 14 C 4.617922 2.707664 4.627789 0.000000 15 C 2.694037 4.632816 5.328248 2.824381 0.000000 16 H 4.921160 3.705658 5.562420 1.088988 2.686001 17 H 5.552157 2.494952 4.790782 1.086783 3.892026 18 H 3.680928 4.929383 6.006519 2.676706 1.085845 19 H 2.445508 5.567955 5.921761 3.908429 1.084766 16 17 18 19 16 H 0.000000 17 H 1.825238 0.000000 18 H 2.126936 3.717950 0.000000 19 H 3.721503 4.972560 1.789907 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7026057 0.8281294 0.6990246 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8823969841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= 0.000040 -0.000047 -0.000011 Rot= 1.000000 0.000008 0.000023 0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.167239160792E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.97D-05 Max=9.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.60D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.25D-07 Max=5.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.011064585 -0.004681346 0.021685000 2 8 -0.029602496 0.019845013 0.014991917 3 8 -0.003232954 0.001465281 0.000787252 4 6 -0.001787157 0.002350225 -0.000842980 5 6 0.001502828 0.002074297 0.002152265 6 6 -0.003289168 0.000031465 -0.005439164 7 6 -0.001131765 -0.006467457 -0.003779501 8 6 0.003287678 0.000463507 0.003055114 9 6 -0.000454796 -0.002284152 0.001435558 10 1 0.000089235 -0.000018197 -0.000001426 11 1 0.000033269 0.000100570 0.000013568 12 1 0.000201384 -0.000047443 0.000128579 13 1 0.000073785 0.000151485 0.000031147 14 6 0.029063803 -0.013228910 -0.016818063 15 6 0.016472946 0.000973743 -0.016751889 16 1 -0.001393253 0.000736443 0.000834751 17 1 0.001650342 -0.001035941 -0.001416312 18 1 -0.000824956 -0.000444575 0.000760283 19 1 0.000405861 0.000015991 -0.000826100 ------------------------------------------------------------------- Cartesian Forces: Max 0.029602496 RMS 0.008518126 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 = 0.000003347 at pt 27 Maximum DWI gradient std dev = 0.004612115 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 1.59476 # 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 16 0 1.999093 -0.273607 -0.227369 2 8 0 1.617410 1.199339 -0.374372 3 8 0 1.763412 -1.363050 -1.135166 4 6 0 -2.563700 -1.150770 -0.213355 5 6 0 -1.463375 -1.383101 0.570027 6 6 0 -0.542230 -0.323104 0.874855 7 6 0 -0.803847 0.975788 0.356247 8 6 0 -1.960031 1.183462 -0.466888 9 6 0 -2.820716 0.151283 -0.740109 10 1 0 -3.258792 -1.955623 -0.453720 11 1 0 -1.255293 -2.377581 0.961854 12 1 0 -2.136886 2.179085 -0.872943 13 1 0 -3.700243 0.299426 -1.362536 14 6 0 0.220452 1.967802 0.463347 15 6 0 0.718111 -0.609129 1.478383 16 1 0 0.792615 2.078448 1.384647 17 1 0 0.139121 2.883779 -0.117752 18 1 0 1.167949 0.119027 2.147727 19 1 0 0.901943 -1.619580 1.829531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.528680 0.000000 3 O 1.437541 2.676932 0.000000 4 C 4.646363 4.799023 4.429300 0.000000 5 C 3.722298 4.129421 3.649690 1.370540 0.000000 6 C 2.770500 2.922746 3.230736 2.440405 1.437018 7 C 3.123791 2.538949 3.779589 2.818471 2.458665 8 C 4.225527 3.578672 4.560192 2.424322 2.812313 9 C 4.865593 4.574839 4.843914 1.427890 2.431700 10 H 5.525013 5.808394 5.102749 1.090283 2.144613 11 H 4.053639 4.778314 3.813050 2.144321 1.088953 12 H 4.851679 3.911932 5.275207 3.421281 3.901916 13 H 5.839470 5.483042 5.715510 2.171501 3.401364 14 C 2.943564 1.801055 4.003816 4.234964 3.751693 15 C 2.159417 2.740803 2.914051 3.731707 2.486569 16 H 3.096184 2.132433 4.374451 4.924055 4.211344 17 H 3.666142 2.255777 4.659292 4.857156 4.609478 18 H 2.546772 2.780301 3.650824 4.594812 3.416049 19 H 2.691881 3.649026 3.097962 4.050167 2.690168 6 7 8 9 10 6 C 0.000000 7 C 1.422856 0.000000 8 C 2.465801 1.434378 0.000000 9 C 2.832782 2.439173 1.371431 0.000000 10 H 3.436560 3.908450 3.397177 2.170941 0.000000 11 H 2.176443 3.437390 3.901152 3.426716 2.489158 12 H 3.443643 2.176194 1.089690 2.144120 4.304676 13 H 3.920014 3.435228 2.147567 1.087626 2.471047 14 C 2.449341 1.429948 2.497005 3.741223 5.323478 15 C 1.426365 2.467288 3.764294 4.245378 4.621886 16 H 2.794486 2.195941 3.436021 4.613536 6.005600 17 H 3.425435 2.180434 2.723859 4.076088 5.922711 18 H 2.177245 2.798468 4.213489 4.924438 5.537846 19 H 2.162843 3.437473 4.617519 4.857695 4.757928 11 12 13 14 15 11 H 0.000000 12 H 4.990680 0.000000 13 H 4.306616 2.493373 0.000000 14 C 4.616133 2.717968 4.635642 0.000000 15 C 2.699731 4.631834 5.330868 2.813990 0.000000 16 H 4.922283 3.699840 5.558571 1.090141 2.690243 17 H 5.549040 2.499422 4.792607 1.087798 3.883720 18 H 3.675792 4.928511 6.004481 2.674483 1.086548 19 H 2.445628 5.564863 5.920473 3.898743 1.085407 16 17 18 19 16 H 0.000000 17 H 1.825600 0.000000 18 H 2.136000 3.719508 0.000000 19 H 3.726296 4.965284 1.787390 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7087156 0.8305896 0.7002740 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1342775192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= 0.000025 -0.000042 -0.000022 Rot= 1.000000 0.000007 0.000022 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.216850523765E-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=5.75D-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=6.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.15D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.012603833 -0.006054086 0.025632793 2 8 -0.034890060 0.024324405 0.017604366 3 8 -0.003919262 0.001699005 0.000945998 4 6 -0.002198459 0.002716170 -0.000954243 5 6 0.001695195 0.002326436 0.002585264 6 6 -0.003545363 -0.000580051 -0.006253487 7 6 -0.001072981 -0.007001747 -0.004814754 8 6 0.003717577 0.000679675 0.003679856 9 6 -0.000570191 -0.002685318 0.001744734 10 1 0.000108619 -0.000029902 -0.000008767 11 1 0.000023040 0.000102343 0.000011406 12 1 0.000226967 -0.000049911 0.000144620 13 1 0.000096692 0.000179250 0.000022628 14 6 0.034301983 -0.015935851 -0.019967902 15 6 0.018898923 0.001087102 -0.019477148 16 1 -0.001656321 0.000896327 0.000842271 17 1 0.001817177 -0.001149734 -0.001549286 18 1 -0.000926558 -0.000531379 0.000801800 19 1 0.000496854 0.000007263 -0.000990149 ------------------------------------------------------------------- Cartesian Forces: Max 0.034890060 RMS 0.010055896 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 = 0.000005476 at pt 28 Maximum DWI gradient std dev = 0.003855023 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 1.86060 # 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 16 0 1.996363 -0.274969 -0.221732 2 8 0 1.602161 1.210128 -0.366697 3 8 0 1.761667 -1.362288 -1.134741 4 6 0 -2.565003 -1.149197 -0.213892 5 6 0 -1.462407 -1.381785 0.571547 6 6 0 -0.544216 -0.323567 0.871213 7 6 0 -0.804393 0.971804 0.353338 8 6 0 -1.957894 1.183897 -0.464724 9 6 0 -2.821055 0.149728 -0.739070 10 1 0 -3.258060 -1.955869 -0.453797 11 1 0 -1.255214 -2.376946 0.961932 12 1 0 -2.135372 2.178787 -0.871970 13 1 0 -3.699542 0.300678 -1.362398 14 6 0 0.240405 1.958437 0.451588 15 6 0 0.728999 -0.608555 1.467071 16 1 0 0.781715 2.084837 1.390952 17 1 0 0.151351 2.875977 -0.128197 18 1 0 1.161874 0.115558 2.153181 19 1 0 0.905505 -1.619600 1.822562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.543347 0.000000 3 O 1.439073 2.689360 0.000000 4 C 4.644394 4.791140 4.428707 0.000000 5 C 3.717179 4.121879 3.647801 1.373582 0.000000 6 C 2.766122 2.914031 3.227985 2.437765 1.432725 7 C 3.119196 2.523242 3.774524 2.814275 2.453565 8 C 4.221786 3.561501 4.557095 2.423804 2.811065 9 C 4.863694 4.563765 4.841910 1.424283 2.430879 10 H 5.521616 5.801109 5.100361 1.090230 2.145990 11 H 4.048718 4.774615 3.811448 2.146037 1.088887 12 H 4.849222 3.893938 5.272113 3.419522 3.900551 13 H 5.837449 5.470518 5.713325 2.169881 3.402293 14 C 2.919734 1.756114 3.982197 4.239171 3.751139 15 C 2.137650 2.726303 2.898955 3.737429 2.490403 16 H 3.105608 2.127810 4.384302 4.922908 4.210104 17 H 3.652571 2.221888 4.644259 4.856743 4.606777 18 H 2.547370 2.782394 3.654341 4.592630 3.410345 19 H 2.679019 3.644933 3.089476 4.051278 2.688606 6 7 8 9 10 6 C 0.000000 7 C 1.419110 0.000000 8 C 2.460825 1.429956 0.000000 9 C 2.828607 2.436410 1.374707 0.000000 10 H 3.432931 3.904257 3.398335 2.169307 0.000000 11 H 2.174882 3.433330 3.899834 3.424814 2.488571 12 H 3.439803 2.174786 1.089566 2.145904 4.304727 13 H 3.915965 3.431624 2.149240 1.087686 2.472340 14 C 2.449339 1.440383 2.504408 3.749885 5.327361 15 C 1.434343 2.467636 3.763524 4.247934 4.626190 16 H 2.797969 2.198005 3.429386 4.611030 6.004181 17 H 3.423407 2.184307 2.724940 4.079314 5.922570 18 H 2.178764 2.799785 4.210430 4.922399 5.533802 19 H 2.164822 3.434784 4.614144 4.855897 4.757117 11 12 13 14 15 11 H 0.000000 12 H 4.989246 0.000000 13 H 4.306613 2.492878 0.000000 14 C 4.614420 2.728494 4.643479 0.000000 15 C 2.705452 4.630876 5.333345 2.803459 0.000000 16 H 4.923479 3.693107 5.553902 1.091512 2.694983 17 H 5.546170 2.503672 4.794246 1.089018 3.875632 18 H 3.670690 4.927502 6.002243 2.672213 1.087413 19 H 2.446010 5.561940 5.919281 3.888994 1.086158 16 17 18 19 16 H 0.000000 17 H 1.825123 0.000000 18 H 2.145593 3.720988 0.000000 19 H 3.731549 4.958267 1.784883 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146896 0.8330281 0.7014701 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3880423412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= 0.000019 -0.000039 -0.000043 Rot= 1.000000 0.000007 0.000020 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.273367404175E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.05D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.04D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.22D-09 Max=7.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.013797460 -0.007059376 0.028863677 2 8 -0.038562209 0.027642885 0.019356422 3 8 -0.004526190 0.002054063 0.001140754 4 6 -0.002504998 0.002906491 -0.000940373 5 6 0.001742828 0.002394730 0.002890122 6 6 -0.003328533 -0.001348466 -0.006773183 7 6 -0.000638566 -0.007013865 -0.005787156 8 6 0.003935430 0.000881660 0.004108856 9 6 -0.000648518 -0.002852264 0.002015702 10 1 0.000119001 -0.000039146 -0.000012060 11 1 0.000001595 0.000094229 0.000014097 12 1 0.000241152 -0.000045183 0.000157439 13 1 0.000115383 0.000203787 0.000018127 14 6 0.037769851 -0.018069733 -0.022268238 15 6 0.020364007 0.001082335 -0.021492169 16 1 -0.001822134 0.000990398 0.000727340 17 1 0.001887133 -0.001208656 -0.001609146 18 1 -0.000948553 -0.000602358 0.000742788 19 1 0.000600781 -0.000011532 -0.001152999 ------------------------------------------------------------------- Cartesian Forces: Max 0.038562209 RMS 0.011151566 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 = 0.000006622 at pt 28 Maximum DWI gradient std dev = 0.003237834 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 2.12644 # 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 16 0 1.993627 -0.276386 -0.215943 2 8 0 1.586927 1.221166 -0.359077 3 8 0 1.759829 -1.361416 -1.134263 4 6 0 -2.566341 -1.147683 -0.214350 5 6 0 -1.461519 -1.380572 0.573080 6 6 0 -0.545833 -0.324416 0.867633 7 6 0 -0.804587 0.968214 0.350163 8 6 0 -1.955847 1.184396 -0.462547 9 6 0 -2.821400 0.148259 -0.737976 10 1 0 -3.257345 -1.956136 -0.453872 11 1 0 -1.255299 -2.376431 0.962041 12 1 0 -2.133909 2.178558 -0.870989 13 1 0 -3.698799 0.301981 -1.362281 14 6 0 0.260227 1.948823 0.439733 15 6 0 0.739628 -0.608053 1.455706 16 1 0 0.770821 2.091139 1.395724 17 1 0 0.162846 2.868517 -0.138043 18 1 0 1.156313 0.111933 2.157598 19 1 0 0.909476 -1.619766 1.815106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.558382 0.000000 3 O 1.440577 2.701951 0.000000 4 C 4.642464 4.783517 4.428055 0.000000 5 C 3.712117 4.114727 3.645883 1.376560 0.000000 6 C 2.761394 2.905565 3.224753 2.435346 1.428533 7 C 3.114403 2.507259 3.769208 2.810600 2.449091 8 C 4.218179 3.544476 4.553966 2.423406 2.809972 9 C 4.861823 4.552806 4.839816 1.420812 2.430118 10 H 5.518231 5.794067 5.097907 1.090162 2.147300 11 H 4.043928 4.771405 3.809953 2.147685 1.088830 12 H 4.846894 3.875987 5.268958 3.417901 3.899339 13 H 5.835436 5.458043 5.710998 2.168348 3.403239 14 C 2.895884 1.711057 3.960297 4.243308 3.750608 15 C 2.115875 2.712452 2.883801 3.742957 2.494165 16 H 3.114146 2.121841 4.393076 4.921276 4.208665 17 H 3.639813 2.188750 4.629810 4.856351 4.604238 18 H 2.546681 2.783788 3.656684 4.590307 3.404601 19 H 2.665561 3.641003 3.080361 4.052513 2.687277 6 7 8 9 10 6 C 0.000000 7 C 1.416200 0.000000 8 C 2.456427 1.425703 0.000000 9 C 2.824820 2.433907 1.377905 0.000000 10 H 3.429458 3.900553 3.399546 2.167774 0.000000 11 H 2.173251 3.429896 3.898680 3.422980 2.487900 12 H 3.436520 2.173301 1.089444 2.147661 4.304856 13 H 3.912299 3.428235 2.150828 1.087758 2.473698 14 C 2.449581 1.450326 2.511860 3.758384 5.331092 15 C 1.441766 2.468086 3.762732 4.250314 4.630293 16 H 2.801315 2.199107 3.421998 4.607766 6.002296 17 H 3.421758 2.187561 2.725880 4.082333 5.922392 18 H 2.179842 2.800923 4.207241 4.920149 5.529653 19 H 2.166463 3.432450 4.610977 4.854233 4.756449 11 12 13 14 15 11 H 0.000000 12 H 4.987973 0.000000 13 H 4.306629 2.492346 0.000000 14 C 4.612748 2.739097 4.651154 0.000000 15 C 2.711199 4.629895 5.335621 2.792785 0.000000 16 H 4.924675 3.685524 5.548440 1.093106 2.700039 17 H 5.543536 2.507656 4.795641 1.090479 3.867719 18 H 3.665676 4.926341 5.999815 2.669868 1.088420 19 H 2.446736 5.559187 5.918201 3.879176 1.087005 16 17 18 19 16 H 0.000000 17 H 1.823840 0.000000 18 H 2.155531 3.722324 0.000000 19 H 3.737101 4.951457 1.782416 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206316 0.8354758 0.7026325 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6483500787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= 0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 0.000017 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) = -0.334109569307E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=4.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=8.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-07 Max=6.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.70D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.49D-09 Max=6.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.014636625 -0.007620780 0.031288669 2 8 -0.040240493 0.029462782 0.020044810 3 8 -0.005037869 0.002539316 0.001369112 4 6 -0.002686411 0.002922408 -0.000797246 5 6 0.001648003 0.002282820 0.003050222 6 6 -0.002694919 -0.002138988 -0.007044661 7 6 0.000121920 -0.006641498 -0.006623137 8 6 0.003951859 0.001044132 0.004318812 9 6 -0.000684554 -0.002772241 0.002241613 10 1 0.000118347 -0.000043795 -0.000009669 11 1 -0.000029335 0.000078485 0.000023361 12 1 0.000243734 -0.000033903 0.000169234 13 1 0.000127536 0.000224282 0.000020600 14 6 0.039116669 -0.019362290 -0.023507323 15 6 0.020890361 0.000949726 -0.022763245 16 1 -0.001875678 0.001011154 0.000520609 17 1 0.001853786 -0.001208545 -0.001601015 18 1 -0.000894900 -0.000653383 0.000602623 19 1 0.000708568 -0.000039681 -0.001303371 ------------------------------------------------------------------- Cartesian Forces: Max 0.040240493 RMS 0.011724230 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 = 0.000007114 at pt 19 Maximum DWI gradient std dev = 0.002856336 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 2.39228 # 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 16 0 1.990823 -0.277839 -0.209894 2 8 0 1.571779 1.232357 -0.351571 3 8 0 1.757853 -1.360357 -1.133704 4 6 0 -2.567711 -1.146233 -0.214697 5 6 0 -1.460728 -1.379480 0.574626 6 6 0 -0.547008 -0.325637 0.864043 7 6 0 -0.804333 0.964962 0.346676 8 6 0 -1.953880 1.184952 -0.460365 9 6 0 -2.821745 0.146920 -0.736803 10 1 0 -3.256682 -1.956403 -0.453910 11 1 0 -1.255587 -2.376036 0.962227 12 1 0 -2.132490 2.178414 -0.869954 13 1 0 -3.698028 0.303366 -1.362130 14 6 0 0.279760 1.939006 0.427791 15 6 0 0.750084 -0.607657 1.444120 16 1 0 0.760093 2.097235 1.398914 17 1 0 0.173598 2.861371 -0.147433 18 1 0 1.151369 0.108118 2.160888 19 1 0 0.913996 -1.620123 1.806965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.573646 0.000000 3 O 1.442063 2.714502 0.000000 4 C 4.640514 4.776171 4.427294 0.000000 5 C 3.707059 4.107996 3.643902 1.379438 0.000000 6 C 2.756123 2.897296 3.220873 2.433166 1.424511 7 C 3.109215 2.490975 3.763433 2.807452 2.445245 8 C 4.214639 3.527656 4.550709 2.423131 2.809042 9 C 4.859924 4.541985 4.837575 1.417523 2.429426 10 H 5.514837 5.787288 5.095385 1.090082 2.148529 11 H 4.039242 4.768707 3.808589 2.149241 1.088779 12 H 4.844644 3.858155 5.265666 3.416439 3.898293 13 H 5.833393 5.445651 5.708484 2.166923 3.404190 14 C 2.872069 1.666155 3.938124 4.247302 3.750094 15 C 2.093795 2.699137 2.868333 3.748267 2.497883 16 H 3.121528 2.114485 4.400525 4.919157 4.207023 17 H 3.627789 2.156449 4.615797 4.855944 4.601870 18 H 2.544455 2.784440 3.657673 4.587849 3.398857 19 H 2.651227 3.637115 3.070359 4.053884 2.686239 6 7 8 9 10 6 C 0.000000 7 C 1.414047 0.000000 8 C 2.452595 1.421678 0.000000 9 C 2.821426 2.431680 1.380984 0.000000 10 H 3.426183 3.897349 3.400802 2.166372 0.000000 11 H 2.171603 3.427068 3.897694 3.421236 2.487150 12 H 3.433769 2.171787 1.089326 2.149364 4.305069 13 H 3.909017 3.425083 2.152307 1.087834 2.475118 14 C 2.449993 1.459657 2.519238 3.766587 5.334607 15 C 1.448611 2.468547 3.761905 4.252502 4.634200 16 H 2.804444 2.199244 3.413916 4.603756 5.999951 17 H 3.420435 2.190174 2.726622 4.085055 5.922136 18 H 2.180467 2.801842 4.203940 4.917698 5.525426 19 H 2.167794 3.430417 4.608030 4.852726 4.755963 11 12 13 14 15 11 H 0.000000 12 H 4.986869 0.000000 13 H 4.306663 2.491776 0.000000 14 C 4.611127 2.749619 4.658532 0.000000 15 C 2.717002 4.628862 5.337668 2.782017 0.000000 16 H 4.925831 3.677144 5.542217 1.094914 2.705288 17 H 5.541150 2.511276 4.796703 1.092205 3.859992 18 H 3.660771 4.925024 5.997202 2.667485 1.089550 19 H 2.447871 5.556605 5.917240 3.869338 1.087939 16 17 18 19 16 H 0.000000 17 H 1.821832 0.000000 18 H 2.165707 3.723545 0.000000 19 H 3.742852 4.944862 1.780007 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266391 0.8379608 0.7037752 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9188291149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= 0.000022 -0.000042 -0.000099 Rot= 1.000000 0.000006 0.000012 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.396122512296E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.25D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.84D-04 Max=4.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.16D-07 Max=5.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.43D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.25D-08 Max=3.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.73D-09 Max=6.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.015097253 -0.007757799 0.032889002 2 8 -0.039704532 0.029625365 0.019539755 3 8 -0.005455034 0.003139034 0.001620702 4 6 -0.002744975 0.002792986 -0.000539452 5 6 0.001437782 0.002018874 0.003071072 6 6 -0.001763878 -0.002840574 -0.007146781 7 6 0.001083779 -0.006064023 -0.007276574 8 6 0.003803169 0.001150987 0.004318898 9 6 -0.000681236 -0.002474709 0.002423643 10 1 0.000105901 -0.000042263 -0.000000596 11 1 -0.000066795 0.000057948 0.000040052 12 1 0.000235565 -0.000017525 0.000182079 13 1 0.000131604 0.000240211 0.000031822 14 6 0.038192568 -0.019576347 -0.023555092 15 6 0.020601107 0.000690626 -0.023314588 16 1 -0.001822362 0.000965789 0.000267623 17 1 0.001717350 -0.001147308 -0.001533102 18 1 -0.000781073 -0.000684879 0.000410926 19 1 0.000808311 -0.000076391 -0.001429388 ------------------------------------------------------------------- Cartesian Forces: Max 0.039704532 RMS 0.011742475 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= -0.0023311455 Current lowest Hessian eigenvalue = 0.0002839651 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007326 at pt 19 Maximum DWI gradient std dev = 0.002620212 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 2.65811 # 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 16 0 1.987890 -0.279324 -0.203439 2 8 0 1.556841 1.243610 -0.344284 3 8 0 1.755676 -1.359016 -1.133029 4 6 0 -2.569122 -1.144839 -0.214894 5 6 0 -1.460046 -1.378525 0.576192 6 6 0 -0.547678 -0.327226 0.860330 7 6 0 -0.803546 0.961947 0.342802 8 6 0 -1.951971 1.185563 -0.458171 9 6 0 -2.822088 0.145745 -0.735512 10 1 0 -3.256111 -1.956645 -0.453869 11 1 0 -1.256124 -2.375762 0.962546 12 1 0 -2.131108 2.178377 -0.868800 13 1 0 -3.697240 0.304875 -1.361878 14 6 0 0.298795 1.929101 0.415800 15 6 0 0.760506 -0.607412 1.432092 16 1 0 0.749617 2.103061 1.400538 17 1 0 0.183519 2.854563 -0.156496 18 1 0 1.147115 0.104038 2.162991 19 1 0 0.919205 -1.620739 1.797907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.589014 0.000000 3 O 1.443536 2.726778 0.000000 4 C 4.638491 4.769172 4.426366 0.000000 5 C 3.701936 4.101766 3.641797 1.382200 0.000000 6 C 2.750092 2.889225 3.216133 2.431220 1.420697 7 C 3.103425 2.474440 3.756936 2.804787 2.441982 8 C 4.211091 3.511140 4.547192 2.422979 2.808281 9 C 4.857950 4.531379 4.835106 1.414440 2.428812 10 H 5.511412 5.780843 5.092781 1.089996 2.149674 11 H 4.034625 4.766595 3.807380 2.150698 1.088731 12 H 4.842432 3.840557 5.262135 3.415144 3.897420 13 H 5.831292 5.433423 5.705716 2.165616 3.405141 14 C 2.848445 1.621822 3.915749 4.251097 3.749619 15 C 2.071008 2.686250 2.852212 3.753374 2.501606 16 H 3.127590 2.105866 4.406484 4.916554 4.205188 17 H 3.616519 2.125194 4.602124 4.855477 4.599693 18 H 2.540445 2.784408 3.657133 4.585242 3.393113 19 H 2.635691 3.633188 3.059177 4.055401 2.685534 6 7 8 9 10 6 C 0.000000 7 C 1.412540 0.000000 8 C 2.449288 1.417901 0.000000 9 C 2.818396 2.429704 1.383923 0.000000 10 H 3.423118 3.894604 3.402097 2.165119 0.000000 11 H 2.169987 3.424794 3.896880 3.419597 2.486331 12 H 3.431499 2.170277 1.089214 2.151003 4.305369 13 H 3.906085 3.422154 2.153662 1.087909 2.476600 14 C 2.450538 1.468289 2.526386 3.774360 5.337856 15 C 1.454910 2.468947 3.761035 4.254496 4.637941 16 H 2.807329 2.198468 3.405170 4.599008 5.997157 17 H 3.419410 2.192166 2.727066 4.087374 5.921757 18 H 2.180651 2.802530 4.200538 4.915041 5.521120 19 H 2.168865 3.428625 4.605309 4.851387 4.755691 11 12 13 14 15 11 H 0.000000 12 H 4.985941 0.000000 13 H 4.306717 2.491165 0.000000 14 C 4.609615 2.759849 4.665463 0.000000 15 C 2.722928 4.627759 5.339479 2.771267 0.000000 16 H 4.926936 3.667990 5.535246 1.096910 2.710678 17 H 5.539055 2.514379 4.797306 1.094208 3.852505 18 H 3.655959 4.923554 5.994398 2.665178 1.090798 19 H 2.449478 5.554190 5.916400 3.859598 1.088962 16 17 18 19 16 H 0.000000 17 H 1.819224 0.000000 18 H 2.176105 3.724772 0.000000 19 H 3.748780 4.938548 1.777663 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7328136 0.8405125 0.7049080 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2024003624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= 0.000026 -0.000045 -0.000131 Rot= 1.000000 0.000005 0.000007 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.456376058513E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.82D-07 Max=5.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.62D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.81D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.91D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.015120610 -0.007537092 0.033657455 2 8 -0.036830711 0.028080136 0.017758940 3 8 -0.005787158 0.003823092 0.001878468 4 6 -0.002693568 0.002556102 -0.000187828 5 6 0.001148220 0.001639057 0.002965895 6 6 -0.000661581 -0.003385750 -0.007153583 7 6 0.002095134 -0.005435043 -0.007718162 8 6 0.003526967 0.001191400 0.004129057 9 6 -0.000646562 -0.002007011 0.002565013 10 1 0.000081467 -0.000033339 0.000016128 11 1 -0.000107471 0.000035471 0.000064359 12 1 0.000217664 0.000002377 0.000197572 13 1 0.000126382 0.000251063 0.000052852 14 6 0.034959335 -0.018515679 -0.022331311 15 6 0.019627800 0.000311542 -0.023174026 16 1 -0.001679451 0.000869544 0.000015539 17 1 0.001483175 -0.001024898 -0.001413894 18 1 -0.000626452 -0.000700092 0.000197698 19 1 0.000887420 -0.000120881 -0.001520173 ------------------------------------------------------------------- Cartesian Forces: Max 0.036830711 RMS 0.011203476 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 = 0.000007448 at pt 29 Maximum DWI gradient std dev = 0.002564254 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 2.92394 # 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 16 0 1.984756 -0.280857 -0.196364 2 8 0 1.542334 1.254817 -0.337394 3 8 0 1.753189 -1.357263 -1.132191 4 6 0 -2.570595 -1.143483 -0.214888 5 6 0 -1.459485 -1.377727 0.577799 6 6 0 -0.547757 -0.329211 0.856317 7 6 0 -0.802140 0.959032 0.338418 8 6 0 -1.950088 1.186225 -0.455950 9 6 0 -2.822435 0.144770 -0.734043 10 1 0 -3.255695 -1.956817 -0.453683 11 1 0 -1.256978 -2.375615 0.963079 12 1 0 -2.129757 2.178476 -0.867431 13 1 0 -3.696458 0.306567 -1.361429 14 6 0 0.317009 1.919327 0.403838 15 6 0 0.771095 -0.607389 1.419313 16 1 0 0.739402 2.108618 1.400659 17 1 0 0.192421 2.848170 -0.165360 18 1 0 1.143610 0.099545 2.163840 19 1 0 0.925282 -1.621724 1.787612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.604345 0.000000 3 O 1.445007 2.738453 0.000000 4 C 4.636345 4.762671 4.425184 0.000000 5 C 3.696654 4.096192 3.639472 1.384842 0.000000 6 C 2.743009 2.881418 3.210204 2.429484 1.417112 7 C 3.096790 2.457798 3.749349 2.802525 2.439231 8 C 4.207459 3.495107 4.543225 2.422948 2.807700 9 C 4.855857 4.521144 4.832283 1.411574 2.428284 10 H 5.507938 5.774876 5.090064 1.089907 2.150736 11 H 4.030032 4.765230 3.806350 2.152056 1.088682 12 H 4.840235 3.823393 5.258214 3.414024 3.896734 13 H 5.829120 5.421509 5.702590 2.164432 3.406097 14 C 2.825319 1.578739 3.893332 4.254631 3.749235 15 C 2.046951 2.673694 2.834959 3.758310 2.505405 16 H 3.132248 2.096308 4.410830 4.913474 4.203190 17 H 3.606138 2.095383 4.588728 4.854895 4.597748 18 H 2.534324 2.783848 3.654818 4.582443 3.387324 19 H 2.618505 3.629173 3.046410 4.057078 2.685200 6 7 8 9 10 6 C 0.000000 7 C 1.411559 0.000000 8 C 2.446451 1.414363 0.000000 9 C 2.815682 2.427918 1.386706 0.000000 10 H 3.420252 3.892240 3.403429 2.164021 0.000000 11 H 2.168447 3.423003 3.896248 3.418073 2.485453 12 H 3.429654 2.168798 1.089110 2.152569 4.305761 13 H 3.903451 3.419396 2.154878 1.087983 2.478141 14 C 2.451220 1.476124 2.533063 3.781526 5.340791 15 C 1.460725 2.469225 3.760119 4.256306 4.641562 16 H 2.809999 2.196874 3.395756 4.593510 5.993925 17 H 3.418689 2.193579 2.727059 4.089148 5.921194 18 H 2.180407 2.803004 4.197040 4.912157 5.516696 19 H 2.169734 3.427018 4.602814 4.850220 4.755655 11 12 13 14 15 11 H 0.000000 12 H 4.985204 0.000000 13 H 4.306797 2.490508 0.000000 14 C 4.608331 2.769468 4.671733 0.000000 15 C 2.729075 4.626573 5.341055 2.760738 0.000000 16 H 4.928017 3.658030 5.527510 1.099044 2.716256 17 H 5.537333 2.516726 4.797261 1.096475 3.845378 18 H 3.651173 4.921940 5.991381 2.663172 1.092174 19 H 2.451625 5.551940 5.915678 3.850178 1.090089 16 17 18 19 16 H 0.000000 17 H 1.816188 0.000000 18 H 2.186826 3.726241 0.000000 19 H 3.754962 4.932660 1.775382 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392730 0.8431657 0.7060358 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5013913508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= 0.000029 -0.000049 -0.000164 Rot= 1.000000 0.000003 0.000000 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.511902883714E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.73D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=7.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.014601084 -0.007035125 0.033553140 2 8 -0.031599499 0.024865186 0.014682364 3 8 -0.006046003 0.004551600 0.002117729 4 6 -0.002548027 0.002248184 0.000237427 5 6 0.000815959 0.001178014 0.002745372 6 6 0.000501338 -0.003745870 -0.007118140 7 6 0.003002925 -0.004855568 -0.007920802 8 6 0.003148101 0.001155820 0.003765763 9 6 -0.000592583 -0.001421353 0.002666360 10 1 0.000044765 -0.000016053 0.000042048 11 1 -0.000147972 0.000013552 0.000095942 12 1 0.000190631 0.000024305 0.000216641 13 1 0.000110335 0.000255987 0.000084464 14 6 0.029486659 -0.016058249 -0.019814599 15 6 0.018059603 -0.000180202 -0.022333323 16 1 -0.001469075 0.000741017 -0.000194576 17 1 0.001162194 -0.000844749 -0.001250885 18 1 -0.000450907 -0.000703674 -0.000009961 19 1 0.000932643 -0.000172822 -0.001564964 ------------------------------------------------------------------- Cartesian Forces: Max 0.033553140 RMS 0.010134664 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007441 at pt 29 Maximum DWI gradient std dev = 0.002798891 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 3.18971 # 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 16 0 1.981348 -0.282475 -0.188340 2 8 0 1.528668 1.265816 -0.331230 3 8 0 1.750208 -1.354884 -1.131119 4 6 0 -2.572174 -1.142133 -0.214585 5 6 0 -1.459059 -1.377125 0.579471 6 6 0 -0.547096 -0.331678 0.851718 7 6 0 -0.799996 0.956025 0.333316 8 6 0 -1.948197 1.186937 -0.453679 9 6 0 -2.822798 0.144051 -0.732298 10 1 0 -3.255548 -1.956845 -0.453221 11 1 0 -1.258263 -2.375605 0.963965 12 1 0 -2.128442 2.178761 -0.865689 13 1 0 -3.695733 0.308529 -1.360624 14 6 0 0.333835 1.910081 0.392058 15 6 0 0.782111 -0.607716 1.405353 16 1 0 0.729383 2.113973 1.399358 17 1 0 0.199944 2.842358 -0.174162 18 1 0 1.140936 0.094362 2.163323 19 1 0 0.932463 -1.623279 1.775595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.619426 0.000000 3 O 1.446486 2.748995 0.000000 4 C 4.634033 4.756966 4.423606 0.000000 5 C 3.691097 4.091580 3.636759 1.387361 0.000000 6 C 2.734442 2.874048 3.202531 2.427917 1.413773 7 C 3.088994 2.441366 3.740109 2.800550 2.436913 8 C 4.203677 3.479915 4.538500 2.423032 2.807324 9 C 4.853621 4.511593 4.828898 1.408939 2.427859 10 H 5.504431 5.769675 5.087190 1.089818 2.151721 11 H 4.025429 4.764919 3.805542 2.153322 1.088631 12 H 4.838063 3.807042 5.253668 3.413089 3.896266 13 H 5.826902 5.410214 5.698938 2.163380 3.407067 14 C 2.803295 1.538132 3.871199 4.257806 3.749041 15 C 2.020844 2.661426 2.815877 3.763114 2.509365 16 H 3.135468 2.086423 4.413430 4.909920 4.201102 17 H 3.596968 2.067768 4.575579 4.854116 4.596116 18 H 2.525592 2.783062 3.650326 4.579362 3.381395 19 H 2.599030 3.625058 3.031457 4.058916 2.685272 6 7 8 9 10 6 C 0.000000 7 C 1.410985 0.000000 8 C 2.444041 1.411045 0.000000 9 C 2.813227 2.426224 1.389305 0.000000 10 H 3.417564 3.890140 3.404782 2.163081 0.000000 11 H 2.167024 3.421620 3.895822 3.416686 2.484537 12 H 3.428184 2.167364 1.089016 2.154059 4.306245 13 H 3.901056 3.416720 2.155929 1.088054 2.479731 14 C 2.452103 1.482985 2.538873 3.787792 5.343340 15 C 1.466117 2.469334 3.759170 4.257943 4.645120 16 H 2.812564 2.194604 3.385642 4.587215 5.990266 17 H 3.418333 2.194463 2.726363 4.090152 5.920359 18 H 2.179741 2.803321 4.193467 4.909000 5.512062 19 H 2.170456 3.425550 4.600563 4.849224 4.755873 11 12 13 14 15 11 H 0.000000 12 H 4.984686 0.000000 13 H 4.306919 2.489805 0.000000 14 C 4.607489 2.777935 4.676994 0.000000 15 C 2.735576 4.625301 5.342398 2.750822 0.000000 16 H 4.929159 3.647163 5.518947 1.101219 2.722206 17 H 5.536139 2.517926 4.796277 1.098941 3.838854 18 H 3.646279 4.920210 5.988108 2.661885 1.093704 19 H 2.454387 5.549868 5.915061 3.841506 1.091354 16 17 18 19 16 H 0.000000 17 H 1.812958 0.000000 18 H 2.198147 3.728376 0.000000 19 H 3.761629 4.927479 1.773157 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7461623 0.8459615 0.7071548 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8169062313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.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) = -0.560036657109E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=9.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.32D-07 Max=4.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.48D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.59D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.013372948 -0.006311008 0.032460191 2 8 -0.024229160 0.020175241 0.010443112 3 8 -0.006239776 0.005271070 0.002301103 4 6 -0.002325649 0.001901361 0.000717178 5 6 0.000478045 0.000666882 0.002411970 6 6 0.001622990 -0.003916495 -0.007067409 7 6 0.003660853 -0.004368867 -0.007845904 8 6 0.002674775 0.001034480 0.003236772 9 6 -0.000538387 -0.000775063 0.002721864 10 1 -0.000004944 0.000010306 0.000079865 11 1 -0.000184540 -0.000005721 0.000133468 12 1 0.000154293 0.000046627 0.000238924 13 1 0.000080942 0.000253282 0.000127291 14 6 0.022087043 -0.012252456 -0.016123649 15 6 0.015921807 -0.000779032 -0.020714891 16 1 -0.001214005 0.000600093 -0.000332340 17 1 0.000775787 -0.000617743 -0.001051675 18 1 -0.000275336 -0.000700472 -0.000185363 19 1 0.000928210 -0.000232485 -0.001550507 ------------------------------------------------------------------- Cartesian Forces: Max 0.032460191 RMS 0.008626585 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007029 at pt 29 Maximum DWI gradient std dev = 0.003440765 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 3.45535 # 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 16 0 1.977632 -0.284229 -0.178904 2 8 0 1.516656 1.276286 -0.326390 3 8 0 1.746418 -1.351527 -1.129714 4 6 0 -2.573927 -1.140748 -0.213809 5 6 0 -1.458793 -1.376799 0.581225 6 6 0 -0.545427 -0.334800 0.846073 7 6 0 -0.796952 0.952669 0.327190 8 6 0 -1.946279 1.187683 -0.451363 9 6 0 -2.823216 0.143680 -0.730115 10 1 0 -3.255910 -1.956581 -0.452209 11 1 0 -1.260164 -2.375759 0.965436 12 1 0 -2.127208 2.179319 -0.863314 13 1 0 -3.695199 0.310886 -1.359162 14 6 0 0.348223 1.902102 0.380780 15 6 0 0.793803 -0.608644 1.389721 16 1 0 0.719486 2.119268 1.396722 17 1 0 0.205407 2.837458 -0.183015 18 1 0 1.139203 0.088000 2.161299 19 1 0 0.940991 -1.625789 1.761191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.633847 0.000000 3 O 1.447973 2.757448 0.000000 4 C 4.631581 4.752641 4.421391 0.000000 5 C 3.685177 4.088511 3.633363 1.389721 0.000000 6 C 2.723777 2.867482 3.192182 2.426462 1.410725 7 C 3.079670 2.425836 3.728354 2.798699 2.434952 8 C 4.199742 3.466322 4.532523 2.423214 2.807214 9 C 4.851297 4.503363 4.824612 1.406582 2.427575 10 H 5.501039 5.765817 5.084131 1.089734 2.152617 11 H 4.020863 4.766233 3.805028 2.154495 1.088574 12 H 4.836031 3.792295 5.248125 3.412368 3.896081 13 H 5.824790 5.400189 5.694511 2.162481 3.408063 14 C 2.783571 1.502322 3.850019 4.260450 3.749224 15 C 1.991804 2.649625 2.794084 3.767765 2.513547 16 H 3.137248 2.077310 4.414056 4.905924 4.199098 17 H 3.589670 2.043818 4.562735 4.853016 4.594953 18 H 2.513576 2.782640 3.643037 4.575838 3.375183 19 H 2.576505 3.620970 3.013514 4.060855 2.685755 6 7 8 9 10 6 C 0.000000 7 C 1.410703 0.000000 8 C 2.442065 1.407951 0.000000 9 C 2.810985 2.424479 1.391641 0.000000 10 H 3.415030 3.888146 3.406103 2.162303 0.000000 11 H 2.165781 3.420579 3.895663 3.415494 2.483633 12 H 3.427073 2.165998 1.088935 2.155457 4.306814 13 H 3.898850 3.414015 2.156756 1.088123 2.481319 14 C 2.453333 1.488530 2.543146 3.792645 5.345380 15 C 1.471081 2.469246 3.758248 4.259404 4.648636 16 H 2.815257 2.191903 3.374844 4.580079 5.986224 17 H 3.418479 2.194872 2.724613 4.090026 5.919121 18 H 2.178659 2.803623 4.189928 4.905521 5.507064 19 H 2.171067 3.424216 4.598624 4.848389 4.756316 11 12 13 14 15 11 H 0.000000 12 H 4.984458 0.000000 13 H 4.307112 2.489077 0.000000 14 C 4.607475 2.784308 4.680665 0.000000 15 C 2.742534 4.623982 5.343503 2.742326 0.000000 16 H 4.930547 3.635249 5.509500 1.103239 2.728933 17 H 5.535745 2.517349 4.793914 1.101431 3.833449 18 H 3.641038 4.918469 5.984543 2.662116 1.095421 19 H 2.457796 5.548037 5.914522 3.834440 1.092812 16 17 18 19 16 H 0.000000 17 H 1.809874 0.000000 18 H 2.210608 3.731930 0.000000 19 H 3.769264 4.923576 1.771002 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7536269 0.8489283 0.7082384 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1456197546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= 0.000016 -0.000058 -0.000231 Rot= 1.000000 -0.000010 -0.000022 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.598953161204E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=9.79D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.18D-06 Max=8.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.08D-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 16 -0.011211309 -0.005382200 0.030157822 2 8 -0.015537242 0.014570951 0.005554904 3 8 -0.006364560 0.005900127 0.002367897 4 6 -0.002052854 0.001546622 0.001224355 5 6 0.000178782 0.000140404 0.001959804 6 6 0.002576341 -0.003902156 -0.006993292 7 6 0.003935834 -0.003956234 -0.007440599 8 6 0.002107535 0.000821309 0.002550133 9 6 -0.000517457 -0.000145923 0.002716151 10 1 -0.000068389 0.000045296 0.000133578 11 1 -0.000211979 -0.000020565 0.000172621 12 1 0.000108220 0.000066469 0.000261173 13 1 0.000034523 0.000239879 0.000181127 14 6 0.013676811 -0.007549689 -0.011723094 15 6 0.013187008 -0.001475383 -0.018153468 16 1 -0.000937288 0.000467691 -0.000384320 17 1 0.000369284 -0.000371758 -0.000829833 18 1 -0.000126798 -0.000694886 -0.000296746 19 1 0.000853539 -0.000299956 -0.001458211 ------------------------------------------------------------------- Cartesian Forces: Max 0.030157822 RMS 0.006896908 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 = 0.000005827 at pt 33 Maximum DWI gradient std dev = 0.004458647 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 = 0.26527 NET REACTION COORDINATE UP TO THIS POINT = 3.72062 # 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 16 0 1.973813 -0.286125 -0.167663 2 8 0 1.507693 1.285622 -0.323797 3 8 0 1.741359 -1.346685 -1.127889 4 6 0 -2.575947 -1.139288 -0.212260 5 6 0 -1.458718 -1.376916 0.582987 6 6 0 -0.542389 -0.338802 0.838761 7 6 0 -0.792887 0.948693 0.319744 8 6 0 -1.944398 1.188396 -0.449109 9 6 0 -2.823787 0.143796 -0.727288 10 1 0 -3.257265 -1.955754 -0.450076 11 1 0 -1.262913 -2.376123 0.967821 12 1 0 -2.126219 2.180259 -0.859957 13 1 0 -3.695207 0.313734 -1.356501 14 6 0 0.358536 1.896576 0.370553 15 6 0 0.806013 -0.610640 1.372397 16 1 0 0.709827 2.124699 1.392854 17 1 0 0.207773 2.834009 -0.191914 18 1 0 1.138414 0.079721 2.157881 19 1 0 0.950713 -1.629919 1.743956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.646825 0.000000 3 O 1.449432 2.762282 0.000000 4 C 4.629275 4.750657 4.418204 0.000000 5 C 3.679072 4.087905 3.628844 1.391792 0.000000 6 C 2.710523 2.862365 3.177899 2.425033 1.408105 7 C 3.068708 2.412537 3.713058 2.796783 2.433328 8 C 4.195927 3.455733 4.524620 2.423441 2.807479 9 C 4.849224 4.497587 4.818981 1.404629 2.427509 10 H 5.498327 5.764312 5.081008 1.089664 2.153380 11 H 4.016691 4.770001 3.804917 2.155553 1.088508 12 H 4.834519 3.780629 5.241114 3.411914 3.896298 13 H 5.823310 5.392700 5.689069 2.161782 3.409076 14 C 2.768209 1.475110 3.830962 4.262315 3.750106 15 C 1.959809 2.639173 2.769126 3.772037 2.517808 16 H 3.137666 2.070635 4.412336 4.901664 4.197592 17 H 3.585348 2.026002 4.550400 4.851454 4.594514 18 H 2.497978 2.783755 3.632418 4.571655 3.368557 19 H 2.550844 3.617487 2.992129 4.062613 2.686487 6 7 8 9 10 6 C 0.000000 7 C 1.410593 0.000000 8 C 2.440610 1.405195 0.000000 9 C 2.808948 2.422538 1.393520 0.000000 10 H 3.412652 3.886078 3.407243 2.161680 0.000000 11 H 2.164829 3.419843 3.895883 3.414632 2.482858 12 H 3.426344 2.164769 1.088874 2.156707 4.307421 13 H 3.896825 3.411222 2.157249 1.088191 2.482736 14 C 2.455158 1.492259 2.544969 3.795349 5.346765 15 C 1.475415 2.469023 3.757549 4.260669 4.651986 16 H 2.818492 2.189224 3.363689 4.572243 5.981999 17 H 3.419323 2.194888 2.721403 4.088304 5.917345 18 H 2.177231 2.804244 4.186800 4.901770 5.501509 19 H 2.171569 3.423121 4.597184 4.847676 4.756787 11 12 13 14 15 11 H 0.000000 12 H 4.984644 0.000000 13 H 4.307418 2.488412 0.000000 14 C 4.608881 2.787227 4.681980 0.000000 15 C 2.749740 4.622824 5.344374 2.736797 0.000000 16 H 4.932519 3.622348 5.499352 1.104783 2.737105 17 H 5.536549 2.514198 4.789708 1.103575 3.830217 18 H 3.635077 4.917056 5.980764 2.665280 1.097303 19 H 2.461574 5.546650 5.913983 3.830545 1.094497 16 17 18 19 16 H 0.000000 17 H 1.807393 0.000000 18 H 2.225059 3.738146 0.000000 19 H 3.778684 4.922012 1.769021 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7616439 0.8519978 0.7092033 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4709836329 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000021 -0.000065 -0.000247 Rot= 1.000000 -0.000023 -0.000039 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.628554859570E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-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=6.97D-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=8.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.14D-08 Max=3.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.007963511 -0.004215179 0.026423257 2 8 -0.007429413 0.009253152 0.001203134 3 8 -0.006388455 0.006317264 0.002230331 4 6 -0.001787670 0.001218883 0.001699456 5 6 -0.000025588 -0.000343018 0.001390518 6 6 0.003159623 -0.003705984 -0.006826280 7 6 0.003756339 -0.003537484 -0.006684829 8 6 0.001478853 0.000531944 0.001757718 9 6 -0.000582470 0.000344512 0.002629918 10 1 -0.000142910 0.000084189 0.000205430 11 1 -0.000222240 -0.000029739 0.000201314 12 1 0.000054768 0.000077880 0.000273307 13 1 -0.000030865 0.000212502 0.000241823 14 6 0.006224478 -0.003128940 -0.007677563 15 6 0.009892269 -0.002222290 -0.014507779 16 1 -0.000668786 0.000364151 -0.000366099 17 1 0.000030219 -0.000163081 -0.000618870 18 1 -0.000044185 -0.000688199 -0.000304683 19 1 0.000689542 -0.000370563 -0.001270102 ------------------------------------------------------------------- Cartesian Forces: Max 0.026423257 RMS 0.005292386 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 = 0.000003851 at pt 33 Maximum DWI gradient std dev = 0.004966281 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 = 0.26463 NET REACTION COORDINATE UP TO THIS POINT = 3.98524 # 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 16 0 1.970650 -0.287976 -0.154935 2 8 0 1.502986 1.293242 -0.324044 3 8 0 1.734644 -1.339928 -1.125736 4 6 0 -2.578347 -1.137762 -0.209602 5 6 0 -1.458824 -1.377683 0.584480 6 6 0 -0.537884 -0.343756 0.829378 7 6 0 -0.787957 0.944032 0.311028 8 6 0 -1.942753 1.188923 -0.447207 9 6 0 -2.824738 0.144461 -0.723682 10 1 0 -3.260347 -1.954043 -0.445909 11 1 0 -1.266560 -2.376745 0.971256 12 1 0 -2.125787 2.181584 -0.855478 13 1 0 -3.696423 0.316980 -1.351937 14 6 0 0.363789 1.894337 0.361665 15 6 0 0.817520 -0.614317 1.354965 16 1 0 0.700880 2.130431 1.387829 17 1 0 0.206499 2.832311 -0.200856 18 1 0 1.137905 0.068811 2.154233 19 1 0 0.960244 -1.636459 1.724789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.657576 0.000000 3 O 1.450777 2.762238 0.000000 4 C 4.628013 4.751858 4.413849 0.000000 5 C 3.673621 4.090424 3.622776 1.393363 0.000000 6 C 2.695316 2.859247 3.158989 2.423512 1.406097 7 C 3.056940 2.402849 3.693816 2.794712 2.432117 8 C 4.193016 3.449517 4.514282 2.423613 2.808208 9 C 4.848322 4.495397 4.811758 1.403240 2.427742 10 H 5.497615 5.766199 5.078310 1.089624 2.153921 11 H 4.013825 4.776713 3.805206 2.156453 1.088433 12 H 4.834282 3.773535 5.232305 3.411748 3.897011 13 H 5.823616 5.389203 5.682693 2.161318 3.410050 14 C 2.758871 1.459206 3.814718 4.263348 3.752023 15 C 1.927694 2.632055 2.742535 3.775417 2.521531 16 H 3.137058 2.067551 4.407955 4.897570 4.197208 17 H 3.584764 2.016132 4.538525 4.849425 4.595009 18 H 2.480528 2.788255 3.619231 4.566625 3.361468 19 H 2.524419 3.615997 2.968689 4.063520 2.686850 6 7 8 9 10 6 C 0.000000 7 C 1.410539 0.000000 8 C 2.439761 1.403013 0.000000 9 C 2.807143 2.420416 1.394717 0.000000 10 H 3.410452 3.883877 3.407975 2.161165 0.000000 11 H 2.164288 3.419433 3.896571 3.414267 2.482382 12 H 3.426006 2.163807 1.088835 2.157723 4.307944 13 H 3.895006 3.408492 2.157355 1.088256 2.483665 14 C 2.457811 1.494043 2.544017 3.795622 5.347576 15 C 1.478705 2.468970 3.757474 4.261756 4.654784 16 H 2.822766 2.187162 3.352997 4.564267 5.978030 17 H 3.420950 2.194669 2.716744 4.084885 5.915088 18 H 2.175712 2.805773 4.184805 4.898026 5.495207 19 H 2.171919 3.422552 4.596493 4.846935 4.756698 11 12 13 14 15 11 H 0.000000 12 H 4.985338 0.000000 13 H 4.307855 2.487995 0.000000 14 C 4.612134 2.786026 4.680792 0.000000 15 C 2.756225 4.622357 5.345121 2.736031 0.000000 16 H 4.935483 3.609029 5.489189 1.105614 2.747422 17 H 5.538774 2.508293 4.783794 1.104973 3.830558 18 H 3.627896 4.916691 5.977085 2.673032 1.099154 19 H 2.464648 5.546064 5.913266 3.831500 1.096319 16 17 18 19 16 H 0.000000 17 H 1.805815 0.000000 18 H 2.242464 3.748452 0.000000 19 H 3.790815 4.924038 1.767465 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7697767 0.8548829 0.7099024 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7594968000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000099 -0.000081 -0.000221 Rot= 1.000000 -0.000036 -0.000059 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.650646460677E-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=4.47D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003975868 -0.002806044 0.021500633 2 8 -0.002095428 0.005542379 -0.001280739 3 8 -0.006240531 0.006428584 0.001835802 4 6 -0.001629828 0.000943767 0.002039593 5 6 -0.000106321 -0.000697123 0.000751770 6 6 0.003161369 -0.003340196 -0.006417752 7 6 0.003230900 -0.003033991 -0.005715365 8 6 0.000903555 0.000223995 0.001004652 9 6 -0.000771355 0.000574910 0.002473673 10 1 -0.000216176 0.000115172 0.000285775 11 1 -0.000207245 -0.000033994 0.000198107 12 1 0.000005251 0.000072273 0.000258833 13 1 -0.000106215 0.000174240 0.000297932 14 6 0.001841089 -0.000439650 -0.005145246 15 6 0.006411522 -0.002870318 -0.010091783 16 1 -0.000449540 0.000295839 -0.000326346 17 1 -0.000147222 -0.000050202 -0.000473226 18 1 -0.000059450 -0.000674906 -0.000194917 19 1 0.000451493 -0.000424735 -0.001001395 ------------------------------------------------------------------- Cartesian Forces: Max 0.021500633 RMS 0.004023810 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 = 0.000002009 at pt 33 Maximum DWI gradient std dev = 0.004005064 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 = 0.26443 NET REACTION COORDINATE UP TO THIS POINT = 4.24968 # 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 16 0 1.969250 -0.289388 -0.141751 2 8 0 1.502123 1.299318 -0.326443 3 8 0 1.726176 -1.331072 -1.123605 4 6 0 -2.581385 -1.136221 -0.205666 5 6 0 -1.459054 -1.379196 0.585266 6 6 0 -0.532466 -0.349470 0.818144 7 6 0 -0.782548 0.938892 0.301343 8 6 0 -1.941506 1.189083 -0.445945 9 6 0 -2.826441 0.145519 -0.719243 10 1 0 -3.265860 -1.951334 -0.438796 11 1 0 -1.270752 -2.377695 0.975204 12 1 0 -2.126118 2.183016 -0.850323 13 1 0 -3.699620 0.320408 -1.344863 14 6 0 0.365489 1.894508 0.353262 15 6 0 0.826543 -0.620082 1.340206 16 1 0 0.692951 2.136574 1.381473 17 1 0 0.202775 2.831625 -0.210524 18 1 0 1.135955 0.054922 2.152668 19 1 0 0.967306 -1.645840 1.705853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.666225 0.000000 3 O 1.451973 2.757647 0.000000 4 C 4.629200 4.756203 4.408589 0.000000 5 C 3.670083 4.095634 3.615003 1.394359 0.000000 6 C 2.680223 2.857994 3.136143 2.421825 1.404683 7 C 3.045883 2.396611 3.671091 2.792662 2.431420 8 C 4.191948 3.447464 4.501366 2.423678 2.809308 9 C 4.849876 4.496888 4.803140 1.402381 2.428219 10 H 5.500607 5.771743 5.076821 1.089617 2.154203 11 H 4.013257 4.785765 3.805522 2.157191 1.088352 12 H 4.836000 3.770876 5.221463 3.411772 3.898108 13 H 5.827128 5.390136 5.675879 2.161015 3.410892 14 C 2.754358 1.451959 3.799601 4.264010 3.754986 15 C 1.900352 2.630251 2.717574 3.777578 2.523914 16 H 3.135991 2.067059 4.400856 4.894024 4.198298 17 H 3.586904 2.012388 4.525761 4.847202 4.596299 18 H 2.465216 2.797962 3.606009 4.560611 3.353731 19 H 2.501499 3.618039 2.946318 4.062859 2.685896 6 7 8 9 10 6 C 0.000000 7 C 1.410497 0.000000 8 C 2.439357 1.401506 0.000000 9 C 2.805512 2.418374 1.395287 0.000000 10 H 3.408418 3.881758 3.408252 2.160678 0.000000 11 H 2.164124 3.419383 3.897626 3.414372 2.482265 12 H 3.425930 2.163183 1.088810 2.158478 4.308273 13 H 3.893353 3.406145 2.157223 1.088314 2.483931 14 C 2.461275 1.494619 2.541374 3.794423 5.348322 15 C 1.480772 2.469577 3.758392 4.262836 4.656699 16 H 2.828321 2.185915 3.343286 4.556691 5.974659 17 H 3.423171 2.194381 2.711329 4.080454 5.912717 18 H 2.174422 2.808819 4.184480 4.894554 5.487870 19 H 2.172077 3.422788 4.596543 4.845882 4.755265 11 12 13 14 15 11 H 0.000000 12 H 4.986411 0.000000 13 H 4.308349 2.487928 0.000000 14 C 4.616905 2.782079 4.678304 0.000000 15 C 2.760630 4.623201 5.346052 2.740400 0.000000 16 H 4.939616 3.595862 5.479603 1.105914 2.760199 17 H 5.542044 2.500756 4.777198 1.105676 3.835118 18 H 3.618879 4.918116 5.973775 2.686179 1.100663 19 H 2.465433 5.546481 5.912123 3.837414 1.098040 16 17 18 19 16 H 0.000000 17 H 1.804944 0.000000 18 H 2.263685 3.763719 0.000000 19 H 3.806199 4.929979 1.766544 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7775546 0.8571897 0.7102200 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9860226235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000217 -0.000118 -0.000150 Rot= 1.000000 -0.000039 -0.000073 0.000016 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.667397247854E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=6.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.84D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000232989 -0.001339338 0.016366681 2 8 0.000429018 0.003439277 -0.001910609 3 8 -0.005841695 0.006292980 0.001268227 4 6 -0.001641071 0.000708509 0.002173962 5 6 -0.000129794 -0.000873237 0.000136084 6 6 0.002626668 -0.002852035 -0.005640713 7 6 0.002606010 -0.002490259 -0.004782027 8 6 0.000495186 -0.000048685 0.000423822 9 6 -0.001047338 0.000567948 0.002307001 10 1 -0.000270159 0.000128263 0.000349546 11 1 -0.000168479 -0.000037576 0.000149510 12 1 -0.000024232 0.000047668 0.000209022 13 1 -0.000171347 0.000138211 0.000337919 14 6 0.000361589 0.000373748 -0.004049710 15 6 0.003415602 -0.003192699 -0.005873681 16 1 -0.000303156 0.000245136 -0.000302059 17 1 -0.000167610 -0.000030493 -0.000412244 18 1 -0.000146498 -0.000644372 -0.000031916 19 1 0.000210293 -0.000433045 -0.000718816 ------------------------------------------------------------------- Cartesian Forces: Max 0.016366681 RMS 0.003062066 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 = 0.000001028 at pt 33 Maximum DWI gradient std dev = 0.003715940 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 = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 4.51428 # 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 16 0 1.970315 -0.289988 -0.129112 2 8 0 1.504056 1.304205 -0.329664 3 8 0 1.716291 -1.320106 -1.121937 4 6 0 -2.585471 -1.134769 -0.200546 5 6 0 -1.459435 -1.381367 0.584953 6 6 0 -0.527102 -0.355572 0.806002 7 6 0 -0.777026 0.933518 0.290956 8 6 0 -1.940663 1.188702 -0.445482 9 6 0 -2.829303 0.146712 -0.713909 10 1 0 -3.274120 -1.947854 -0.428462 11 1 0 -1.274850 -2.379106 0.978378 12 1 0 -2.127003 2.184029 -0.845557 13 1 0 -3.705291 0.323961 -1.335002 14 6 0 0.366018 1.895305 0.344225 15 6 0 0.832055 -0.627667 1.330051 16 1 0 0.685904 2.142981 1.373580 17 1 0 0.198696 2.830566 -0.222026 18 1 0 1.130940 0.038483 2.154935 19 1 0 0.970485 -1.657571 1.689031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.673042 0.000000 3 O 1.453056 2.749499 0.000000 4 C 4.633998 4.763349 4.403233 0.000000 5 C 3.669357 4.102572 3.605892 1.394911 0.000000 6 C 2.667551 2.858355 3.111284 2.420159 1.403697 7 C 3.036660 2.392887 3.645780 2.791032 2.431216 8 C 4.193133 3.448600 4.486091 2.423693 2.810451 9 C 4.854794 4.501715 4.793794 1.401852 2.428705 10 H 5.508378 5.780711 5.077320 1.089629 2.154298 11 H 4.015227 4.795839 3.805224 2.157767 1.088272 12 H 4.839635 3.771581 5.208287 3.411841 3.899238 13 H 5.834690 5.395265 5.669383 2.160760 3.411487 14 C 2.751967 1.448673 3.783085 4.264904 3.758565 15 C 1.881175 2.634078 2.696959 3.778804 2.524710 16 H 3.134826 2.067355 4.391159 4.891157 4.200648 17 H 3.589586 2.011300 4.510101 4.845196 4.597934 18 H 2.455466 2.813271 3.595314 4.553737 3.345274 19 H 2.485073 3.623802 2.927738 4.060621 2.683242 6 7 8 9 10 6 C 0.000000 7 C 1.410492 0.000000 8 C 2.439088 1.400540 0.000000 9 C 2.804024 2.416746 1.395521 0.000000 10 H 3.406667 3.880123 3.408282 2.160220 0.000000 11 H 2.164147 3.419629 3.898710 3.414661 2.482389 12 H 3.425916 2.162840 1.088788 2.158986 4.308400 13 H 3.891857 3.404415 2.157067 1.088361 2.483721 14 C 2.465228 1.494798 2.538445 3.793060 5.349535 15 C 1.481881 2.471064 3.760276 4.264150 4.657890 16 H 2.834836 2.185186 3.334440 4.549658 5.971942 17 H 3.425653 2.194077 2.706013 4.076003 5.910700 18 H 2.173477 2.813510 4.185680 4.891370 5.479419 19 H 2.172029 3.423763 4.596977 4.844373 4.752338 11 12 13 14 15 11 H 0.000000 12 H 4.987495 0.000000 13 H 4.308752 2.488053 0.000000 14 C 4.622250 2.777426 4.675948 0.000000 15 C 2.762293 4.625465 5.347487 2.748532 0.000000 16 H 4.944696 3.583113 5.470635 1.106004 2.774841 17 H 5.545538 2.493125 4.771048 1.106051 3.843105 18 H 3.607888 4.921434 5.970787 2.703990 1.101599 19 H 2.463163 5.547653 5.910510 3.846662 1.099424 16 17 18 19 16 H 0.000000 17 H 1.804468 0.000000 18 H 2.288555 3.783483 0.000000 19 H 3.824224 4.938742 1.766186 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7849599 0.8585954 0.7101130 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1458650485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000346 -0.000174 -0.000071 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) = -0.680475724220E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.06D-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=4.35D-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 16 0.002304178 -0.000181173 0.012122411 2 8 0.001562864 0.002156836 -0.001617068 3 8 -0.005173969 0.006041665 0.000697580 4 6 -0.001764843 0.000501161 0.002126408 5 6 -0.000188776 -0.000897185 -0.000352638 6 6 0.001877555 -0.002335768 -0.004582448 7 6 0.002040283 -0.002034874 -0.004013922 8 6 0.000254645 -0.000277919 0.000019251 9 6 -0.001327837 0.000465628 0.002178403 10 1 -0.000293891 0.000125211 0.000374894 11 1 -0.000120510 -0.000045323 0.000070293 12 1 -0.000027861 0.000013833 0.000134254 13 1 -0.000212739 0.000115214 0.000358839 14 6 0.000181477 0.000242156 -0.003578524 15 6 0.001407036 -0.003059756 -0.002848973 16 1 -0.000217642 0.000197524 -0.000287411 17 1 -0.000114380 -0.000058522 -0.000396406 18 1 -0.000228600 -0.000583169 0.000086833 19 1 0.000043009 -0.000385538 -0.000491774 ------------------------------------------------------------------- Cartesian Forces: Max 0.012122411 RMS 0.002405545 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000383 at pt 33 Maximum DWI gradient std dev = 0.003717214 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 = 0.26464 NET REACTION COORDINATE UP TO THIS POINT = 4.77893 # 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 16 0 1.973582 -0.289750 -0.117588 2 8 0 1.508211 1.307882 -0.332579 3 8 0 1.705913 -1.307379 -1.121066 4 6 0 -2.590821 -1.133525 -0.194607 5 6 0 -1.460120 -1.383941 0.583471 6 6 0 -0.522642 -0.361611 0.794311 7 6 0 -0.771758 0.928083 0.280269 8 6 0 -1.940151 1.187657 -0.445885 9 6 0 -2.833523 0.147871 -0.707724 10 1 0 -3.284670 -1.944066 -0.415758 11 1 0 -1.278303 -2.381098 0.979479 12 1 0 -2.127861 2.184122 -0.842425 13 1 0 -3.713360 0.327724 -1.322662 14 6 0 0.366676 1.895485 0.334303 15 6 0 0.834397 -0.635955 1.324295 16 1 0 0.679474 2.149212 1.364421 17 1 0 0.195740 2.828151 -0.235687 18 1 0 1.122981 0.021220 2.160473 19 1 0 0.970337 -1.670018 1.675127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.677862 0.000000 3 O 1.454023 2.738684 0.000000 4 C 4.642377 4.773004 4.398917 0.000000 5 C 3.671382 4.110480 3.596536 1.395205 0.000000 6 C 2.658545 2.860324 3.087006 2.418919 1.403024 7 C 3.029571 2.391253 3.619376 2.790111 2.431302 8 C 4.196167 3.452317 4.469324 2.423716 2.811249 9 C 4.862924 4.509657 4.784880 1.401488 2.428965 10 H 5.520406 5.792564 5.080231 1.089638 2.154340 11 H 4.018961 4.805698 3.804038 2.158151 1.088210 12 H 4.844302 3.774753 5.192884 3.411859 3.900017 13 H 5.845920 5.404237 5.664161 2.160521 3.411778 14 C 2.749837 1.446759 3.764306 4.266314 3.762168 15 C 1.869927 2.641545 2.681443 3.779782 2.524502 16 H 3.133624 2.067474 4.379411 4.888942 4.203679 17 H 3.591097 2.010768 4.490783 4.843706 4.599415 18 H 2.451487 2.831821 3.587964 4.546665 3.336738 19 H 2.474968 3.631540 2.913979 4.057780 2.679678 6 7 8 9 10 6 C 0.000000 7 C 1.410535 0.000000 8 C 2.438780 1.399936 0.000000 9 C 2.802829 2.415726 1.395646 0.000000 10 H 3.405470 3.879229 3.408273 2.159856 0.000000 11 H 2.164171 3.419965 3.899451 3.414827 2.482578 12 H 3.425841 2.162658 1.088770 2.159263 4.308385 13 H 3.890686 3.403357 2.156963 1.088397 2.483401 14 C 2.469206 1.494932 2.535975 3.792262 5.351362 15 C 1.482465 2.473042 3.762608 4.265808 4.658933 16 H 2.841538 2.184632 3.326294 4.543160 5.969791 17 H 3.428054 2.193746 2.701376 4.072241 5.909292 18 H 2.172794 2.819149 4.187655 4.888406 5.470530 19 H 2.171809 3.425004 4.597384 4.842732 4.748894 11 12 13 14 15 11 H 0.000000 12 H 4.988217 0.000000 13 H 4.308952 2.488101 0.000000 14 C 4.627242 2.773214 4.674410 0.000000 15 C 2.761869 4.628442 5.349500 2.758086 0.000000 16 H 4.950230 3.571067 5.462163 1.106057 2.789760 17 H 5.548487 2.486368 4.765995 1.106334 3.852461 18 H 3.596115 4.925801 5.967945 2.723924 1.101977 19 H 2.458850 5.548990 5.908869 3.856816 1.100386 16 17 18 19 16 H 0.000000 17 H 1.804247 0.000000 18 H 2.314896 3.805289 0.000000 19 H 3.842870 4.948206 1.766111 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7923182 0.8589786 0.7096097 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2489034717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000437 -0.000220 -0.000029 Rot= 1.000000 -0.000009 -0.000078 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.691193742271E-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=5.79D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.003432457 0.000421757 0.009203481 2 8 0.002174577 0.001304087 -0.001053714 3 8 -0.004329698 0.005731790 0.000229622 4 6 -0.001878520 0.000344367 0.001985100 5 6 -0.000291172 -0.000837061 -0.000640005 6 6 0.001220010 -0.001891490 -0.003539349 7 6 0.001581700 -0.001718920 -0.003410842 8 6 0.000121812 -0.000458474 -0.000257831 9 6 -0.001545631 0.000373997 0.002082902 10 1 -0.000290490 0.000113578 0.000364103 11 1 -0.000081446 -0.000055798 -0.000004814 12 1 -0.000015084 -0.000016493 0.000056752 13 1 -0.000231270 0.000103936 0.000364290 14 6 0.000277465 -0.000088423 -0.003258416 15 6 0.000372835 -0.002592825 -0.001250541 16 1 -0.000172004 0.000155831 -0.000271872 17 1 -0.000056001 -0.000093403 -0.000386093 18 1 -0.000257661 -0.000489023 0.000126456 19 1 -0.000031880 -0.000307431 -0.000339231 ------------------------------------------------------------------- Cartesian Forces: Max 0.009203481 RMS 0.001995038 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 = 0.000000080 at pt 32 Maximum DWI gradient std dev = 0.003866672 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 = 0.26504 NET REACTION COORDINATE UP TO THIS POINT = 5.04397 # 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 16 0 1.978184 -0.289024 -0.107124 2 8 0 1.514238 1.310453 -0.334503 3 8 0 1.696010 -1.293398 -1.121124 4 6 0 -2.597323 -1.132494 -0.188180 5 6 0 -1.461244 -1.386681 0.581132 6 6 0 -0.519347 -0.367362 0.783792 7 6 0 -0.766960 0.922623 0.269577 8 6 0 -1.939886 1.185949 -0.447121 9 6 0 -2.839031 0.148974 -0.700806 10 1 0 -3.296675 -1.940305 -0.401825 11 1 0 -1.281066 -2.383660 0.978236 12 1 0 -2.128218 2.183118 -0.841579 13 1 0 -3.723387 0.331781 -1.308391 14 6 0 0.367733 1.894694 0.323736 15 6 0 0.834743 -0.643824 1.321234 16 1 0 0.673243 2.155071 1.354466 17 1 0 0.194222 2.824180 -0.251144 18 1 0 1.113424 0.005064 2.167256 19 1 0 0.968496 -1.681578 1.663911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.680855 0.000000 3 O 1.454849 2.726142 0.000000 4 C 4.653307 4.784802 4.396474 0.000000 5 C 3.675351 4.119030 3.588123 1.395395 0.000000 6 C 2.652834 2.863759 3.064972 2.418293 1.402587 7 C 3.024204 2.391483 3.593191 2.789852 2.431456 8 C 4.200288 3.458202 4.452099 2.423726 2.811552 9 C 4.873382 4.520416 4.777416 1.401202 2.428971 10 H 5.535134 5.806621 5.085547 1.089632 2.154417 11 H 4.023458 4.814922 3.802495 2.158351 1.088175 12 H 4.849067 3.779703 5.175812 3.411784 3.900311 13 H 5.859723 5.416547 5.660932 2.160323 3.411847 14 C 2.747329 1.445368 3.743778 4.268194 3.765479 15 C 1.863745 2.649977 2.669989 3.781032 2.524112 16 H 3.132526 2.067189 4.366525 4.887171 4.206909 17 H 3.591003 2.010164 4.468409 4.842722 4.600500 18 H 2.450939 2.850174 3.583135 4.540017 3.328912 19 H 2.468854 3.639195 2.904545 4.055465 2.676380 6 7 8 9 10 6 C 0.000000 7 C 1.410600 0.000000 8 C 2.438412 1.399554 0.000000 9 C 2.802065 2.415296 1.395756 0.000000 10 H 3.404907 3.878994 3.408283 2.159610 0.000000 11 H 2.164135 3.420236 3.899718 3.414773 2.482703 12 H 3.425674 2.162530 1.088766 2.159355 4.308282 13 H 3.889975 3.402872 2.156911 1.088423 2.483208 14 C 2.472946 1.495121 2.534097 3.792171 5.353649 15 C 1.482847 2.474913 3.764800 4.267762 4.660302 16 H 2.847913 2.184055 3.318638 4.537029 5.967991 17 H 3.430192 2.193386 2.697522 4.069342 5.908417 18 H 2.172237 2.824703 4.189530 4.885529 5.462015 19 H 2.171509 3.426053 4.597592 4.841495 4.746145 11 12 13 14 15 11 H 0.000000 12 H 4.988472 0.000000 13 H 4.308970 2.487957 0.000000 14 C 4.631547 2.769643 4.673736 0.000000 15 C 2.760674 4.631252 5.351942 2.767160 0.000000 16 H 4.955900 3.559717 5.453948 1.106136 2.803748 17 H 5.550626 2.480585 4.762089 1.106588 3.861307 18 H 3.585157 4.930035 5.965033 2.743232 1.102031 19 H 2.454301 5.550044 5.907789 3.866098 1.101023 16 17 18 19 16 H 0.000000 17 H 1.804204 0.000000 18 H 2.340281 3.826357 0.000000 19 H 3.860415 4.956692 1.766104 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7999850 0.8584705 0.7087836 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3129833714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000477 -0.000236 -0.000030 Rot= 1.000000 0.000016 -0.000076 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.700366430544E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.52D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.003638330 0.000549530 0.007288954 2 8 0.002503428 0.000782442 -0.000465616 3 8 -0.003439638 0.005356010 -0.000136845 4 6 -0.001910557 0.000248442 0.001831190 5 6 -0.000392135 -0.000747979 -0.000736073 6 6 0.000750669 -0.001552325 -0.002727560 7 6 0.001227784 -0.001498193 -0.002944728 8 6 0.000041259 -0.000576658 -0.000442536 9 6 -0.001666468 0.000316408 0.001992253 10 1 -0.000272262 0.000099594 0.000336613 11 1 -0.000058207 -0.000061924 -0.000052810 12 1 -0.000000002 -0.000038165 -0.000006031 13 1 -0.000233468 0.000097276 0.000359013 14 6 0.000343390 -0.000334614 -0.002966129 15 6 -0.000068770 -0.002035621 -0.000583125 16 1 -0.000151356 0.000126353 -0.000254802 17 1 -0.000015848 -0.000118230 -0.000369844 18 1 -0.000245445 -0.000381485 0.000115802 19 1 -0.000050702 -0.000230859 -0.000237727 ------------------------------------------------------------------- Cartesian Forces: Max 0.007288954 RMS 0.001713407 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 = 0.004235455 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 = 0.26541 NET REACTION COORDINATE UP TO THIS POINT = 5.30937 # 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 16 0 1.983390 -0.288219 -0.097471 2 8 0 1.521779 1.312244 -0.335059 3 8 0 1.687218 -1.278610 -1.122152 4 6 0 -2.604720 -1.131596 -0.181382 5 6 0 -1.462848 -1.389448 0.578374 6 6 0 -0.517071 -0.372810 0.774382 7 6 0 -0.762667 0.917135 0.258922 8 6 0 -1.939827 1.183689 -0.449097 9 6 0 -2.845609 0.150051 -0.693271 10 1 0 -3.309512 -1.936669 -0.387258 11 1 0 -1.283440 -2.386625 0.975296 12 1 0 -2.127993 2.181129 -0.842982 13 1 0 -3.734900 0.336119 -1.292637 14 6 0 0.369044 1.893092 0.312757 15 6 0 0.834032 -0.650757 1.319393 16 1 0 0.666689 2.160760 1.344046 17 1 0 0.193846 2.818879 -0.268006 18 1 0 1.103356 -0.008891 2.173692 19 1 0 0.966102 -1.691504 1.654970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.682561 0.000000 3 O 1.455529 2.712823 0.000000 4 C 4.665735 4.798330 4.396293 0.000000 5 C 3.680494 4.128136 3.581479 1.395561 0.000000 6 C 2.649451 2.868305 3.045686 2.418165 1.402308 7 C 3.020053 2.393244 3.567996 2.790041 2.431591 8 C 4.204972 3.465870 4.435242 2.423695 2.811448 9 C 4.885313 4.533551 4.771952 1.400955 2.428820 10 H 5.551232 5.822331 5.093174 1.089615 2.154545 11 H 4.028191 4.823683 3.801551 2.158421 1.088161 12 H 4.853549 3.785999 5.157865 3.411617 3.900217 13 H 5.875122 5.431616 5.660016 2.160181 3.411816 14 C 2.744543 1.444247 3.722397 4.270385 3.768481 15 C 1.860098 2.657740 2.661441 3.782664 2.523972 16 H 3.131960 2.066532 4.353490 4.885555 4.210125 17 H 3.589652 2.009441 4.444001 4.842079 4.601197 18 H 2.451667 2.866061 3.579898 4.533946 3.322105 19 H 2.464779 3.645750 2.898774 4.054190 2.673966 6 7 8 9 10 6 C 0.000000 7 C 1.410665 0.000000 8 C 2.437996 1.399303 0.000000 9 C 2.801692 2.415313 1.395875 0.000000 10 H 3.404819 3.879197 3.408298 2.159456 0.000000 11 H 2.164056 3.420414 3.899599 3.414558 2.482737 12 H 3.425426 2.162404 1.088779 2.159321 4.308124 13 H 3.889676 3.402806 2.156901 1.088440 2.483190 14 C 2.476410 1.495379 2.532699 3.792661 5.356199 15 C 1.483162 2.476355 3.766569 4.269879 4.662101 16 H 2.853906 2.183381 3.311186 4.530987 5.966281 17 H 3.432033 2.192988 2.694291 4.067158 5.907874 18 H 2.171701 2.829472 4.190731 4.882526 5.454191 19 H 2.171219 3.426746 4.597636 4.840940 4.744648 11 12 13 14 15 11 H 0.000000 12 H 4.988365 0.000000 13 H 4.308888 2.487650 0.000000 14 C 4.635260 2.766568 4.673737 0.000000 15 C 2.759589 4.633470 5.354602 2.775013 0.000000 16 H 4.961621 3.548768 5.445677 1.106253 2.816600 17 H 5.552066 2.475532 4.759097 1.106825 3.868856 18 H 3.575831 4.933369 5.961811 2.760404 1.101977 19 H 2.450631 5.550719 5.907543 3.873931 1.101458 16 17 18 19 16 H 0.000000 17 H 1.804277 0.000000 18 H 2.363551 3.845176 0.000000 19 H 3.876372 4.963645 1.766097 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8080510 0.8572742 0.7076961 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3508615999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000494 -0.000226 -0.000048 Rot= 1.000000 0.000043 -0.000074 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.708392692728E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.15D-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 16 0.003421540 0.000419241 0.005938288 2 8 0.002624474 0.000500054 0.000078084 3 8 -0.002593566 0.004915980 -0.000424015 4 6 -0.001863302 0.000197733 0.001701074 5 6 -0.000466510 -0.000651753 -0.000702412 6 6 0.000443189 -0.001296333 -0.002169099 7 6 0.000959236 -0.001323190 -0.002590600 8 6 -0.000019466 -0.000631544 -0.000557238 9 6 -0.001688436 0.000279956 0.001887543 10 1 -0.000248951 0.000087258 0.000307991 11 1 -0.000047585 -0.000060672 -0.000071896 12 1 0.000009389 -0.000051596 -0.000048324 13 1 -0.000224238 0.000090534 0.000345881 14 6 0.000342569 -0.000455110 -0.002686536 15 6 -0.000242485 -0.001545645 -0.000343588 16 1 -0.000145780 0.000109069 -0.000238309 17 1 0.000007612 -0.000131878 -0.000349187 18 1 -0.000218018 -0.000282664 0.000087966 19 1 -0.000049673 -0.000169442 -0.000165620 ------------------------------------------------------------------- Cartesian Forces: Max 0.005938288 RMS 0.001492432 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 = 0.004565886 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 = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 5.57495 # 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 16 0 1.988781 -0.287606 -0.088489 2 8 0 1.530480 1.313587 -0.334016 3 8 0 1.679905 -1.263400 -1.124149 4 6 0 -2.612767 -1.130746 -0.174190 5 6 0 -1.464915 -1.392152 0.575582 6 6 0 -0.515572 -0.377984 0.765736 7 6 0 -0.758837 0.911641 0.248214 8 6 0 -1.939981 1.181027 -0.451706 9 6 0 -2.852982 0.151114 -0.685248 10 1 0 -3.322850 -1.933120 -0.372159 11 1 0 -1.285759 -2.389741 0.971572 12 1 0 -2.127386 2.178375 -0.846259 13 1 0 -3.747451 0.340635 -1.275781 14 6 0 0.370390 1.890975 0.301520 15 6 0 0.832748 -0.656706 1.317968 16 1 0 0.659343 2.166617 1.333344 17 1 0 0.194249 2.812555 -0.286038 18 1 0 1.093293 -0.020382 2.179044 19 1 0 0.963573 -1.699720 1.647965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.683491 0.000000 3 O 1.456080 2.699537 0.000000 4 C 4.678940 4.813191 4.398529 0.000000 5 C 3.686330 4.137727 3.577088 1.395728 0.000000 6 C 2.647575 2.873534 3.029150 2.418334 1.402123 7 C 3.016781 2.396148 3.544242 2.790489 2.431703 8 C 4.209986 3.474985 4.419387 2.423624 2.811096 9 C 4.898088 4.548565 4.768706 1.400732 2.428599 10 H 5.567909 5.839295 5.103094 1.089593 2.154711 11 H 4.033028 4.832225 3.802086 2.158423 1.088158 12 H 4.857788 3.793446 5.139894 3.411387 3.899893 13 H 5.891409 5.448863 5.661458 2.160086 3.411753 14 C 2.741809 1.443292 3.701006 4.272742 3.771257 15 C 1.857625 2.664195 2.655125 3.784551 2.524138 16 H 3.132447 2.065582 4.341179 4.883848 4.213255 17 H 3.587529 2.008661 4.418485 4.841640 4.601606 18 H 2.452553 2.878555 3.577750 4.528300 3.316214 19 H 2.461786 3.650979 2.896225 4.053911 2.672482 6 7 8 9 10 6 C 0.000000 7 C 1.410723 0.000000 8 C 2.437544 1.399128 0.000000 9 C 2.801568 2.415615 1.396005 0.000000 10 H 3.405005 3.879651 3.408308 2.159359 0.000000 11 H 2.163960 3.420529 3.899245 3.414262 2.482711 12 H 3.425120 2.162270 1.088805 2.159213 4.307934 13 H 3.889632 3.403001 2.156920 1.088449 2.483300 14 C 2.479637 1.495691 2.531638 3.793541 5.358878 15 C 1.483446 2.477343 3.767896 4.272008 4.664199 16 H 2.859650 2.182592 3.303677 4.524753 5.964432 17 H 3.433601 2.192549 2.691518 4.065495 5.907524 18 H 2.171121 2.833224 4.191060 4.879207 5.446974 19 H 2.170987 3.427128 4.597603 4.841029 4.744344 11 12 13 14 15 11 H 0.000000 12 H 4.988039 0.000000 13 H 4.308767 2.487245 0.000000 14 C 4.638570 2.763853 4.674189 0.000000 15 C 2.758890 4.635079 5.357279 2.781658 0.000000 16 H 4.967363 3.537891 5.437056 1.106405 2.828685 17 H 5.553007 2.471037 4.756782 1.107050 3.875086 18 H 3.568156 4.935561 5.958099 2.775062 1.101927 19 H 2.448088 5.551108 5.908052 3.880447 1.101767 16 17 18 19 16 H 0.000000 17 H 1.804425 0.000000 18 H 2.384634 3.861404 0.000000 19 H 3.891028 4.969190 1.766083 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8163946 0.8555568 0.7063858 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3681846722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000507 -0.000202 -0.000065 Rot= 1.000000 0.000072 -0.000074 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.715485390431E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.50D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.09D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.003057824 0.000206068 0.004888161 2 8 0.002600594 0.000360252 0.000556216 3 8 -0.001837255 0.004434911 -0.000638074 4 6 -0.001765991 0.000173397 0.001599327 5 6 -0.000513166 -0.000553156 -0.000598630 6 6 0.000248785 -0.001093440 -0.001796297 7 6 0.000754342 -0.001169417 -0.002318472 8 6 -0.000073001 -0.000637906 -0.000620257 9 6 -0.001633151 0.000251164 0.001762520 10 1 -0.000225118 0.000078022 0.000284176 11 1 -0.000044211 -0.000053877 -0.000070303 12 1 0.000011898 -0.000058561 -0.000072668 13 1 -0.000207473 0.000082334 0.000326328 14 6 0.000296404 -0.000481529 -0.002423090 15 6 -0.000309268 -0.001172231 -0.000273343 16 1 -0.000147915 0.000100010 -0.000224077 17 1 0.000020957 -0.000137785 -0.000326703 18 1 -0.000188956 -0.000203792 0.000059264 19 1 -0.000045300 -0.000124467 -0.000114079 ------------------------------------------------------------------- Cartesian Forces: Max 0.004888161 RMS 0.001307012 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 = 0.005039013 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 5.84058 # 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 16 0 1.994139 -0.287309 -0.080144 2 8 0 1.540028 1.314717 -0.331228 3 8 0 1.674275 -1.248096 -1.127059 4 6 0 -2.621277 -1.129879 -0.166541 5 6 0 -1.467414 -1.394710 0.573041 6 6 0 -0.514645 -0.382893 0.757537 7 6 0 -0.755425 0.906185 0.237363 8 6 0 -1.940377 1.178102 -0.454850 9 6 0 -2.860890 0.152157 -0.676885 10 1 0 -3.336528 -1.929583 -0.356420 11 1 0 -1.288271 -2.392759 0.967873 12 1 0 -2.126667 2.175072 -0.850973 13 1 0 -3.760633 0.345188 -1.258204 14 6 0 0.371587 1.888613 0.290125 15 6 0 0.831109 -0.661841 1.316555 16 1 0 0.650878 2.172939 1.322447 17 1 0 0.195183 2.805460 -0.305112 18 1 0 1.083453 -0.029656 2.183100 19 1 0 0.960960 -1.706484 1.642509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.683967 0.000000 3 O 1.456522 2.686891 0.000000 4 C 4.692489 4.829041 4.403219 0.000000 5 C 3.692606 4.147699 3.575199 1.395893 0.000000 6 C 2.646666 2.879057 3.015236 2.418638 1.401992 7 C 3.014189 2.399854 3.522217 2.791075 2.431815 8 C 4.215240 3.485279 4.404999 2.423536 2.810626 9 C 4.911266 4.564987 4.767713 1.400529 2.428351 10 H 5.584747 5.857211 5.115316 1.089570 2.154895 11 H 4.038003 4.840694 3.804690 2.158394 1.088157 12 H 4.861948 3.801974 5.122643 3.411127 3.899458 13 H 5.908069 5.467750 5.665155 2.160019 3.411680 14 C 2.739418 1.442461 3.680265 4.275169 3.773881 15 C 1.855716 2.669183 2.650636 3.786503 2.524504 16 H 3.134394 2.064406 4.330231 4.881874 4.216265 17 H 3.584979 2.007886 4.392565 4.841337 4.601827 18 H 2.453162 2.887498 3.576425 4.522867 3.310979 19 H 2.459482 3.654944 2.896453 4.054326 2.671697 6 7 8 9 10 6 C 0.000000 7 C 1.410772 0.000000 8 C 2.437068 1.399003 0.000000 9 C 2.801555 2.416070 1.396140 0.000000 10 H 3.405316 3.880239 3.408318 2.159298 0.000000 11 H 2.163862 3.420614 3.898773 3.413936 2.482668 12 H 3.424778 2.162142 1.088837 2.159068 4.307730 13 H 3.889698 3.403339 2.156955 1.088453 2.483478 14 C 2.482664 1.496029 2.530808 3.794640 5.361600 15 C 1.483701 2.477994 3.768874 4.274021 4.666392 16 H 2.865282 2.181688 3.295920 4.518120 5.962272 17 H 3.434919 2.192072 2.689113 4.064211 5.907304 18 H 2.170466 2.836047 4.190586 4.875491 5.440139 19 H 2.170825 3.427310 4.597555 4.841557 4.744881 11 12 13 14 15 11 H 0.000000 12 H 4.987604 0.000000 13 H 4.308636 2.486796 0.000000 14 C 4.641618 2.761419 4.674904 0.000000 15 C 2.758519 4.636238 5.359813 2.787389 0.000000 16 H 4.973090 3.526828 5.427879 1.106586 2.840510 17 H 5.553612 2.467051 4.754977 1.107264 3.880256 18 H 3.561756 4.936729 5.953843 2.787448 1.101923 19 H 2.446456 5.551340 5.909055 3.886004 1.101991 16 17 18 19 16 H 0.000000 17 H 1.804630 0.000000 18 H 2.404011 3.875320 0.000000 19 H 3.904934 4.973659 1.766068 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8248395 0.8534394 0.7048784 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3671126659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000523 -0.000172 -0.000075 Rot= 1.000000 0.000101 -0.000075 0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.721788210835E-01 A.U. after 16 cycles NFock= 15 Conv=0.41D-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=8.40D-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 16 0.002670452 0.000007933 0.004019831 2 8 0.002484978 0.000295538 0.000958648 3 8 -0.001190225 0.003940884 -0.000781079 4 6 -0.001645012 0.000163319 0.001517894 5 6 -0.000539539 -0.000454361 -0.000464984 6 6 0.000126173 -0.000924681 -0.001537507 7 6 0.000595066 -0.001029081 -0.002097578 8 6 -0.000120510 -0.000614917 -0.000647327 9 6 -0.001529249 0.000224048 0.001619540 10 1 -0.000202353 0.000071665 0.000265300 11 1 -0.000044220 -0.000044322 -0.000057144 12 1 0.000009734 -0.000061007 -0.000084510 13 1 -0.000186682 0.000073053 0.000301658 14 6 0.000230610 -0.000453898 -0.002180245 15 6 -0.000331623 -0.000909725 -0.000270988 16 1 -0.000152512 0.000095140 -0.000212991 17 1 0.000029102 -0.000139484 -0.000303735 18 1 -0.000162224 -0.000146807 0.000034952 19 1 -0.000041966 -0.000093295 -0.000079734 ------------------------------------------------------------------- Cartesian Forces: Max 0.004019831 RMS 0.001148580 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 = 0.005800686 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 6.10624 # 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 16 0 1.999359 -0.287337 -0.072454 2 8 0 1.550164 1.315778 -0.326626 3 8 0 1.670416 -1.232978 -1.130770 4 6 0 -2.630117 -1.128945 -0.158388 5 6 0 -1.470323 -1.397042 0.570961 6 6 0 -0.514142 -0.387526 0.749589 7 6 0 -0.752394 0.900815 0.226336 8 6 0 -1.941034 1.175017 -0.458444 9 6 0 -2.869112 0.153160 -0.668347 10 1 0 -3.350454 -1.925988 -0.339917 11 1 0 -1.291137 -2.395479 0.964787 12 1 0 -2.126049 2.171385 -0.856763 13 1 0 -3.774093 0.349650 -1.240301 14 6 0 0.372513 1.886197 0.278640 15 6 0 0.829228 -0.666400 1.314924 16 1 0 0.641129 2.179925 1.311380 17 1 0 0.196502 2.797766 -0.325136 18 1 0 1.073961 -0.037213 2.185885 19 1 0 0.958213 -1.712179 1.638113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.684148 0.000000 3 O 1.456871 2.675307 0.000000 4 C 4.706138 4.845588 4.410321 0.000000 5 C 3.699205 4.157932 3.575898 1.396047 0.000000 6 C 2.646409 2.884587 3.003803 2.418982 1.401896 7 C 3.012163 2.404108 3.502116 2.791735 2.431941 8 C 4.220683 3.496521 4.392383 2.423450 2.810112 9 C 4.924543 4.582407 4.768912 1.400347 2.428090 10 H 5.601536 5.875822 5.129799 1.089548 2.155081 11 H 4.043204 4.849141 3.809667 2.158355 1.088156 12 H 4.866153 3.811516 5.106653 3.410864 3.898980 13 H 5.924724 5.487797 5.670924 2.159968 3.411592 14 C 2.737544 1.441731 3.660634 4.277600 3.776394 15 C 1.854107 2.672726 2.647646 3.788359 2.524927 16 H 3.138019 2.063046 4.321045 4.879537 4.219140 17 H 3.582178 2.007160 4.366734 4.841140 4.601925 18 H 2.453369 2.893107 3.575726 4.517487 3.306130 19 H 2.457682 3.657750 2.898893 4.055082 2.671313 6 7 8 9 10 6 C 0.000000 7 C 1.410808 0.000000 8 C 2.436576 1.398919 0.000000 9 C 2.801565 2.416596 1.396273 0.000000 10 H 3.405665 3.880899 3.408335 2.159262 0.000000 11 H 2.163772 3.420689 3.898255 3.413604 2.482632 12 H 3.424418 2.162031 1.088871 2.158906 4.307525 13 H 3.889777 3.403744 2.156997 1.088453 2.483685 14 C 2.485511 1.496372 2.530132 3.795830 5.364313 15 C 1.483920 2.478451 3.769616 4.275835 4.668491 16 H 2.870899 2.180676 3.287808 4.510973 5.959701 17 H 3.436005 2.191563 2.687033 4.063215 5.907196 18 H 2.169732 2.838187 4.189531 4.871417 5.433470 19 H 2.170717 3.427395 4.597509 4.842279 4.745833 11 12 13 14 15 11 H 0.000000 12 H 4.987121 0.000000 13 H 4.308505 2.486337 0.000000 14 C 4.644489 2.759217 4.675735 0.000000 15 C 2.758308 4.637124 5.362098 2.792531 0.000000 16 H 4.978764 3.515422 5.418041 1.106789 2.852535 17 H 5.553987 2.463579 4.753569 1.107467 3.884661 18 H 3.556148 4.937173 5.949121 2.798057 1.101972 19 H 2.445372 5.551500 5.910256 3.890954 1.102154 16 17 18 19 16 H 0.000000 17 H 1.804884 0.000000 18 H 2.422355 3.887451 0.000000 19 H 3.918644 4.977365 1.766059 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8332326 0.8510106 0.7031949 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3487811492 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000540 -0.000145 -0.000082 Rot= 1.000000 0.000128 -0.000075 0.000034 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.727414386724E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.92D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002311253 -0.000135229 0.003285490 2 8 0.002314856 0.000268363 0.001278595 3 8 -0.000657240 0.003458419 -0.000860137 4 6 -0.001517497 0.000161092 0.001446898 5 6 -0.000553186 -0.000358943 -0.000325245 6 6 0.000046726 -0.000781808 -0.001343195 7 6 0.000469205 -0.000901684 -0.001904858 8 6 -0.000158934 -0.000577763 -0.000650803 9 6 -0.001400700 0.000197896 0.001465455 10 1 -0.000181154 0.000067476 0.000249608 11 1 -0.000045558 -0.000034022 -0.000039156 12 1 0.000005636 -0.000060659 -0.000088806 13 1 -0.000164680 0.000063613 0.000273529 14 6 0.000163189 -0.000402055 -0.001960075 15 6 -0.000332107 -0.000735349 -0.000297840 16 1 -0.000156293 0.000091694 -0.000205157 17 1 0.000034651 -0.000139380 -0.000280723 18 1 -0.000138386 -0.000108914 0.000016019 19 1 -0.000039780 -0.000072747 -0.000059600 ------------------------------------------------------------------- Cartesian Forces: Max 0.003458419 RMS 0.001013366 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 = 0.006870806 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 6.37192 # 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 16 0 2.004398 -0.287634 -0.065448 2 8 0 1.560656 1.316855 -0.320239 3 8 0 1.668323 -1.218269 -1.135137 4 6 0 -2.639192 -1.127906 -0.149716 5 6 0 -1.473633 -1.399084 0.569483 6 6 0 -0.513970 -0.391875 0.741804 7 6 0 -0.749720 0.895570 0.215167 8 6 0 -1.941946 1.171837 -0.462418 9 6 0 -2.877471 0.154112 -0.659792 10 1 0 -3.364556 -1.922278 -0.322600 11 1 0 -1.294469 -2.397761 0.962704 12 1 0 -2.125638 2.167429 -0.863373 13 1 0 -3.787533 0.353927 -1.222452 14 6 0 0.373103 1.883844 0.267121 15 6 0 0.827181 -0.670618 1.312923 16 1 0 0.630079 2.187670 1.300135 17 1 0 0.198122 2.789581 -0.346012 18 1 0 1.064913 -0.043632 2.187524 19 1 0 0.955295 -1.717204 1.634243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.684106 0.000000 3 O 1.457142 2.665053 0.000000 4 C 4.719755 4.862578 4.419718 0.000000 5 C 3.706098 4.168315 3.579150 1.396178 0.000000 6 C 2.646639 2.889943 2.994702 2.419322 1.401826 7 C 3.010628 2.408730 3.484045 2.792436 2.432083 8 C 4.226260 3.508486 4.381690 2.423375 2.809585 9 C 4.937715 4.600461 4.772172 1.400187 2.427817 10 H 5.618172 5.894888 5.146428 1.089527 2.155257 11 H 4.048735 4.857577 3.817103 2.158308 1.088154 12 H 4.870443 3.821941 5.092244 3.410612 3.898487 13 H 5.941105 5.508570 5.678538 2.159925 3.411482 14 C 2.736247 1.441094 3.642394 4.279989 3.778819 15 C 1.852680 2.674931 2.645835 3.790009 2.525294 16 H 3.143358 2.061529 4.313806 4.876807 4.221879 17 H 3.579191 2.006511 4.341322 4.841031 4.601936 18 H 2.453171 2.895783 3.575466 4.512066 3.301443 19 H 2.456264 3.659505 2.902898 4.055875 2.671069 6 7 8 9 10 6 C 0.000000 7 C 1.410830 0.000000 8 C 2.436075 1.398874 0.000000 9 C 2.801555 2.417155 1.396397 0.000000 10 H 3.406014 3.881601 3.408360 2.159247 0.000000 11 H 2.163690 3.420759 3.897721 3.413275 2.482610 12 H 3.424048 2.161949 1.088904 2.158736 4.307326 13 H 3.889825 3.404179 2.157039 1.088451 2.483899 14 C 2.488196 1.496702 2.529552 3.797021 5.366976 15 C 1.484102 2.478836 3.770217 4.277409 4.670358 16 H 2.876566 2.179569 3.279302 4.503285 5.956681 17 H 3.436871 2.191028 2.685245 4.062441 5.907186 18 H 2.168929 2.839927 4.188169 4.867104 5.426807 19 H 2.170641 3.427454 4.597451 4.842986 4.746831 11 12 13 14 15 11 H 0.000000 12 H 4.986618 0.000000 13 H 4.308371 2.485884 0.000000 14 C 4.647233 2.757198 4.676576 0.000000 15 C 2.758093 4.637878 5.364084 2.797349 0.000000 16 H 4.984368 3.503591 5.407527 1.107007 2.865104 17 H 5.554195 2.460609 4.752473 1.107660 3.888542 18 H 3.550886 4.937244 5.944091 2.807439 1.102068 19 H 2.444496 5.551631 5.911405 3.895577 1.102272 16 17 18 19 16 H 0.000000 17 H 1.805183 0.000000 18 H 2.440337 3.898362 0.000000 19 H 3.932611 4.980545 1.766063 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8414605 0.8483387 0.7013566 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3142629935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000557 -0.000123 -0.000089 Rot= 1.000000 0.000152 -0.000076 0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.732458774849E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001999149 -0.000216777 0.002665703 2 8 0.002113846 0.000258958 0.001513045 3 8 -0.000233783 0.003006741 -0.000887498 4 6 -0.001392842 0.000163427 0.001378915 5 6 -0.000559120 -0.000270970 -0.000192889 6 6 -0.000006961 -0.000661958 -0.001184981 7 6 0.000369403 -0.000788937 -0.001727298 8 6 -0.000185401 -0.000535792 -0.000639356 9 6 -0.001263558 0.000174095 0.001308178 10 1 -0.000161709 0.000064832 0.000235431 11 1 -0.000047275 -0.000024155 -0.000020475 12 1 0.000001598 -0.000058808 -0.000088927 13 1 -0.000143356 0.000054847 0.000243751 14 6 0.000104088 -0.000344263 -0.001762400 15 6 -0.000319939 -0.000624965 -0.000335473 16 1 -0.000157545 0.000088090 -0.000200041 17 1 0.000038738 -0.000138711 -0.000257728 18 1 -0.000117336 -0.000085661 0.000002160 19 1 -0.000037997 -0.000059992 -0.000050116 ------------------------------------------------------------------- Cartesian Forces: Max 0.003006741 RMS 0.000898482 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 = 0.008230357 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 6.63761 # 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 16 0 2.009252 -0.288116 -0.059132 2 8 0 1.571293 1.317995 -0.312189 3 8 0 1.667921 -1.204126 -1.140005 4 6 0 -2.648435 -1.126726 -0.140551 5 6 0 -1.477344 -1.400794 0.568697 6 6 0 -0.514069 -0.395951 0.734169 7 6 0 -0.747376 0.890466 0.203935 8 6 0 -1.943078 1.168602 -0.466715 9 6 0 -2.885828 0.155013 -0.651364 10 1 0 -3.378775 -1.918402 -0.304493 11 1 0 -1.298340 -2.399527 0.961845 12 1 0 -2.125443 2.163276 -0.870630 13 1 0 -3.800716 0.357975 -1.204989 14 6 0 0.373338 1.881611 0.255614 15 6 0 0.825028 -0.674703 1.310458 16 1 0 0.617831 2.196183 1.288686 17 1 0 0.199987 2.780971 -0.367614 18 1 0 1.056385 -0.049467 2.188183 19 1 0 0.952205 -1.721918 1.630401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.683875 0.000000 3 O 1.457350 2.656259 0.000000 4 C 4.733280 4.879777 4.431233 0.000000 5 C 3.713297 4.178751 3.584834 1.396281 0.000000 6 C 2.647282 2.895031 2.987768 2.419646 1.401781 7 C 3.009527 2.413584 3.468017 2.793163 2.432237 8 C 4.231910 3.520937 4.372925 2.423312 2.809054 9 C 4.950647 4.618819 4.777306 1.400049 2.427532 10 H 5.634613 5.914177 5.165018 1.089506 2.155416 11 H 4.054703 4.865997 3.826939 2.158254 1.088153 12 H 4.874788 3.833043 5.079525 3.410374 3.897985 13 H 5.957025 5.529666 5.687739 2.159888 3.411347 14 C 2.735506 1.440541 3.625668 4.282307 3.781167 15 C 1.851381 2.675956 2.644905 3.791398 2.525537 16 H 3.150302 2.059879 4.308518 4.873699 4.224498 17 H 3.576016 2.005953 4.316528 4.840988 4.601878 18 H 2.452617 2.896022 3.575479 4.506571 3.296756 19 H 2.455129 3.660327 2.907835 4.056493 2.670776 6 7 8 9 10 6 C 0.000000 7 C 1.410832 0.000000 8 C 2.435572 1.398869 0.000000 9 C 2.801517 2.417727 1.396508 0.000000 10 H 3.406349 3.882331 3.408392 2.159251 0.000000 11 H 2.163617 3.420825 3.897181 3.412951 2.482600 12 H 3.423674 2.161899 1.088935 2.158560 4.307139 13 H 3.889831 3.404629 2.157078 1.088446 2.484113 14 C 2.490741 1.497010 2.529017 3.798146 5.369559 15 C 1.484249 2.479234 3.770747 4.278741 4.671917 16 H 2.882333 2.178388 3.270414 4.495085 5.953225 17 H 3.437533 2.190473 2.683707 4.061825 5.907252 18 H 2.168071 2.841525 4.186759 4.862702 5.420054 19 H 2.170572 3.427525 4.597354 4.843533 4.747611 11 12 13 14 15 11 H 0.000000 12 H 4.986105 0.000000 13 H 4.308234 2.485447 0.000000 14 C 4.649883 2.755299 4.677345 0.000000 15 C 2.757760 4.638594 5.365763 2.802046 0.000000 16 H 4.989899 3.491315 5.396386 1.107235 2.878436 17 H 5.554278 2.458089 4.751603 1.107842 3.892080 18 H 3.545619 4.937266 5.938944 2.816103 1.102201 19 H 2.443578 5.551739 5.912330 3.900070 1.102359 16 17 18 19 16 H 0.000000 17 H 1.805519 0.000000 18 H 2.458530 3.908567 0.000000 19 H 3.947162 4.983363 1.766088 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8494487 0.8454788 0.6993874 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2649058954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000570 -0.000109 -0.000099 Rot= 1.000000 0.000171 -0.000076 0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.737000993140E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.88D-09 Max=6.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001736512 -0.000246016 0.002150078 2 8 0.001897120 0.000256207 0.001663953 3 8 0.000090673 0.002599346 -0.000877177 4 6 -0.001275321 0.000168652 0.001309687 5 6 -0.000559466 -0.000193535 -0.000075209 6 6 -0.000044672 -0.000563824 -0.001048387 7 6 0.000291007 -0.000691855 -0.001559560 8 6 -0.000198823 -0.000493870 -0.000618521 9 6 -0.001127432 0.000153921 0.001154606 10 1 -0.000144079 0.000063260 0.000221720 11 1 -0.000048920 -0.000015300 -0.000003373 12 1 -0.000001343 -0.000056245 -0.000086823 13 1 -0.000123722 0.000047257 0.000213993 14 6 0.000057439 -0.000290341 -0.001585675 15 6 -0.000300148 -0.000558053 -0.000372862 16 1 -0.000155629 0.000083546 -0.000196730 17 1 0.000041805 -0.000137881 -0.000234790 18 1 -0.000098966 -0.000072628 -0.000007346 19 1 -0.000036036 -0.000052642 -0.000047581 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599346 RMS 0.000800895 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 = 0.009850137 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 6.90332 # 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 16 0 2.013933 -0.288688 -0.053484 2 8 0 1.581880 1.319214 -0.302677 3 8 0 1.669078 -1.190623 -1.145232 4 6 0 -2.657795 -1.125376 -0.130941 5 6 0 -1.481454 -1.402155 0.568644 6 6 0 -0.514399 -0.399781 0.726702 7 6 0 -0.745329 0.885498 0.192733 8 6 0 -1.944372 1.165336 -0.471285 9 6 0 -2.894077 0.155874 -0.643176 10 1 0 -3.393064 -1.914309 -0.285676 11 1 0 -1.302801 -2.400748 0.962308 12 1 0 -2.125409 2.158974 -0.878417 13 1 0 -3.813468 0.361791 -1.188173 14 6 0 0.373234 1.879509 0.244155 15 6 0 0.822823 -0.678827 1.307484 16 1 0 0.604566 2.205404 1.276997 17 1 0 0.202055 2.771974 -0.389798 18 1 0 1.048415 -0.055191 2.188044 19 1 0 0.948975 -1.726618 1.626184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.683483 0.000000 3 O 1.457507 2.648922 0.000000 4 C 4.746693 4.896975 4.444646 0.000000 5 C 3.720831 4.189160 3.592766 1.396354 0.000000 6 C 2.648300 2.899819 2.982807 2.419956 1.401760 7 C 3.008797 2.418562 3.453953 2.793906 2.432395 8 C 4.237561 3.533633 4.365979 2.423255 2.808515 9 C 4.963258 4.637186 4.784088 1.399934 2.427235 10 H 5.650856 5.933467 5.185349 1.089486 2.155556 11 H 4.061201 4.874391 3.839035 2.158188 1.088152 12 H 4.879110 3.844563 5.068444 3.410148 3.897474 13 H 5.972373 5.550725 5.698258 2.159858 3.411188 14 C 2.735245 1.440063 3.610447 4.284527 3.783448 15 C 1.850185 2.675996 2.644598 3.792516 2.525624 16 H 3.158637 2.058117 4.305041 4.870255 4.227023 17 H 3.572627 2.005497 4.292437 4.840980 4.601757 18 H 2.451774 2.894350 3.575634 4.500998 3.291961 19 H 2.454193 3.660350 2.913174 4.056818 2.670328 6 7 8 9 10 6 C 0.000000 7 C 1.410814 0.000000 8 C 2.435074 1.398904 0.000000 9 C 2.801462 2.418308 1.396603 0.000000 10 H 3.406673 3.883079 3.408427 2.159271 0.000000 11 H 2.163552 3.420882 3.896634 3.412631 2.482597 12 H 3.423301 2.161879 1.088966 2.158379 4.306963 13 H 3.889807 3.405092 2.157112 1.088441 2.484325 14 C 2.493172 1.497292 2.528477 3.799157 5.372037 15 C 1.484364 2.479695 3.771250 4.279854 4.673145 16 H 2.888234 2.177153 3.261183 4.486440 5.949373 17 H 3.438010 2.189902 2.682364 4.061307 5.907366 18 H 2.167175 2.843181 4.185509 4.858354 5.413165 19 H 2.170490 3.427623 4.597198 4.843843 4.748025 11 12 13 14 15 11 H 0.000000 12 H 4.985581 0.000000 13 H 4.308090 2.485027 0.000000 14 C 4.652466 2.753449 4.677981 0.000000 15 C 2.757252 4.639326 5.367158 2.806757 0.000000 16 H 4.995370 3.478610 5.384700 1.107467 2.892638 17 H 5.554263 2.455933 4.750875 1.108013 3.895401 18 H 3.540097 4.937496 5.933854 2.824471 1.102361 19 H 2.442474 5.551818 5.912945 3.904566 1.102428 16 17 18 19 16 H 0.000000 17 H 1.805885 0.000000 18 H 2.477357 3.918476 0.000000 19 H 3.962492 4.985920 1.766138 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8571577 0.8424779 0.6973135 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2024203836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000578 -0.000101 -0.000111 Rot= 1.000000 0.000187 -0.000076 0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.741106197967E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.62D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001517756 -0.000238064 0.001729410 2 8 0.001675318 0.000253660 0.001738304 3 8 0.000329916 0.002243512 -0.000842136 4 6 -0.001166017 0.000175445 0.001237564 5 6 -0.000554791 -0.000128175 0.000024143 6 6 -0.000071575 -0.000485280 -0.000926582 7 6 0.000230392 -0.000610151 -0.001400423 8 6 -0.000200376 -0.000454095 -0.000591668 9 6 -0.000997516 0.000137994 0.001009776 10 1 -0.000128171 0.000062408 0.000207990 11 1 -0.000050209 -0.000007696 0.000011072 12 1 -0.000002896 -0.000053422 -0.000083510 13 1 -0.000106166 0.000041002 0.000185549 14 6 0.000023913 -0.000244638 -0.001427721 15 6 -0.000276149 -0.000518611 -0.000403204 16 1 -0.000150592 0.000077829 -0.000194229 17 1 0.000044023 -0.000136830 -0.000212064 18 1 -0.000083181 -0.000066156 -0.000013376 19 1 -0.000033679 -0.000048732 -0.000048897 ------------------------------------------------------------------- Cartesian Forces: Max 0.002243512 RMS 0.000717420 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 = 0.011691215 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 7.16906 # 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 16 0 2.018464 -0.289272 -0.048448 2 8 0 1.592251 1.320507 -0.291953 3 8 0 1.671637 -1.177761 -1.150703 4 6 0 -2.667234 -1.123830 -0.120946 5 6 0 -1.485953 -1.403172 0.569325 6 6 0 -0.514928 -0.403413 0.719437 7 6 0 -0.743540 0.880646 0.181650 8 6 0 -1.945761 1.162048 -0.476084 9 6 0 -2.902141 0.156715 -0.635310 10 1 0 -3.407389 -1.909955 -0.266255 11 1 0 -1.307877 -2.401433 0.964094 12 1 0 -2.125442 2.154551 -0.886652 13 1 0 -3.825672 0.365403 -1.172181 14 6 0 0.372828 1.877523 0.232767 15 6 0 0.820606 -0.683118 1.304004 16 1 0 0.590503 2.215230 1.265032 17 1 0 0.204293 2.762614 -0.412414 18 1 0 1.041009 -0.061165 2.187288 19 1 0 0.945653 -1.731525 1.621313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.682956 0.000000 3 O 1.457624 2.642934 0.000000 4 C 4.759991 4.913985 4.459721 0.000000 5 C 3.728720 4.199472 3.602732 1.396400 0.000000 6 C 2.649670 2.904309 2.979614 2.420262 1.401764 7 C 3.008375 2.423571 3.441697 2.794653 2.432548 8 C 4.243145 3.546341 4.360663 2.423198 2.807964 9 C 4.975507 4.655304 4.792275 1.399839 2.426929 10 H 5.666916 5.952558 5.207193 1.089466 2.155676 11 H 4.068294 4.882749 3.853212 2.158109 1.088154 12 H 4.883320 3.856233 5.058837 3.409932 3.896949 13 H 5.987095 5.571437 5.709835 2.159836 3.411010 14 C 2.735361 1.439649 3.596617 4.286631 3.785669 15 C 1.849082 2.675263 2.644714 3.793381 2.525558 16 H 3.168096 2.056266 4.303140 4.866529 4.229481 17 H 3.568991 2.005145 4.269042 4.840979 4.601577 18 H 2.450707 2.891284 3.575844 4.495361 3.286993 19 H 2.453389 3.659724 2.918523 4.056811 2.669682 6 7 8 9 10 6 C 0.000000 7 C 1.410774 0.000000 8 C 2.434589 1.398977 0.000000 9 C 2.801405 2.418895 1.396678 0.000000 10 H 3.406991 3.883833 3.408459 2.159306 0.000000 11 H 2.163495 3.420926 3.896077 3.412315 2.482592 12 H 3.422931 2.161887 1.088996 2.158190 4.306796 13 H 3.889772 3.405564 2.157142 1.088435 2.484536 14 C 2.495521 1.497549 2.527889 3.800020 5.374388 15 C 1.484454 2.480240 3.771755 4.280783 4.674054 16 H 2.894294 2.175891 3.251662 4.477426 5.945177 17 H 3.438327 2.189316 2.681156 4.060828 5.907496 18 H 2.166255 2.845032 4.184567 4.854170 5.406121 19 H 2.170382 3.427745 4.596968 4.843895 4.748023 11 12 13 14 15 11 H 0.000000 12 H 4.985045 0.000000 13 H 4.307940 2.484625 0.000000 14 C 4.655005 2.751580 4.678438 0.000000 15 C 2.756553 4.640101 5.368313 2.811572 0.000000 16 H 5.000799 3.465513 5.372566 1.107700 2.907729 17 H 5.554171 2.454039 4.750209 1.108173 3.898590 18 H 3.534165 4.938109 5.928961 2.832866 1.102540 19 H 2.441129 5.551856 5.913228 3.909145 1.102487 16 17 18 19 16 H 0.000000 17 H 1.806270 0.000000 18 H 2.497096 3.928393 0.000000 19 H 3.978686 4.988281 1.766217 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8645771 0.8393755 0.6951627 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1287901654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000581 -0.000099 -0.000125 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) = -0.744826117879E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.99D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001334587 -0.000208110 0.001392814 2 8 0.001456653 0.000247892 0.001747033 3 8 0.000498653 0.001940589 -0.000792512 4 6 -0.001064491 0.000182689 0.001162294 5 6 -0.000544770 -0.000074902 0.000104064 6 6 -0.000090615 -0.000423397 -0.000816436 7 6 0.000184120 -0.000541989 -0.001250379 8 6 -0.000192536 -0.000417078 -0.000560711 9 6 -0.000876520 0.000125935 0.000876860 10 1 -0.000113784 0.000061973 0.000194093 11 1 -0.000050926 -0.000001368 0.000022479 12 1 -0.000003226 -0.000050555 -0.000079485 13 1 -0.000090710 0.000035988 0.000159295 14 6 0.000002222 -0.000208162 -0.001286202 15 6 -0.000250458 -0.000494923 -0.000423063 16 1 -0.000142888 0.000071032 -0.000191715 17 1 0.000045492 -0.000135357 -0.000189802 18 1 -0.000069828 -0.000063535 -0.000016816 19 1 -0.000030974 -0.000046720 -0.000051810 ------------------------------------------------------------------- Cartesian Forces: Max 0.001940589 RMS 0.000645034 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 73 Maximum DWI gradient std dev = 0.013706276 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 7.43482 # 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 16 0 2.022869 -0.289807 -0.043946 2 8 0 1.602268 1.321855 -0.280284 3 8 0 1.675429 -1.165479 -1.156335 4 6 0 -2.676724 -1.122068 -0.110627 5 6 0 -1.490824 -1.403864 0.570711 6 6 0 -0.515631 -0.406896 0.712402 7 6 0 -0.741968 0.875877 0.170756 8 6 0 -1.947180 1.158746 -0.481074 9 6 0 -2.909970 0.157562 -0.627809 10 1 0 -3.421724 -1.905298 -0.246340 11 1 0 -1.313567 -2.401616 0.967144 12 1 0 -2.125447 2.150028 -0.895271 13 1 0 -3.837264 0.368857 -1.157108 14 6 0 0.372169 1.875617 0.221457 15 6 0 0.818406 -0.687666 1.300047 16 1 0 0.575866 2.225538 1.252754 17 1 0 0.206679 2.752903 -0.435328 18 1 0 1.034143 -0.067650 2.186078 19 1 0 0.942288 -1.736793 1.615620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.682324 0.000000 3 O 1.457712 2.638115 0.000000 4 C 4.773183 4.930650 4.476229 0.000000 5 C 3.736972 4.209626 3.614509 1.396420 0.000000 6 C 2.651368 2.908523 2.977981 2.420571 1.401792 7 C 3.008195 2.428533 3.431052 2.795397 2.432687 8 C 4.248608 3.558862 4.356753 2.423134 2.807398 9 C 4.987377 4.672969 4.801631 1.399762 2.426618 10 H 5.682813 5.971278 5.230334 1.089446 2.155779 11 H 4.076008 4.891054 3.869276 2.158015 1.088158 12 H 4.887338 3.867808 5.050485 3.409720 3.896409 13 H 6.001177 5.591559 5.722235 2.159823 3.410818 14 C 2.735747 1.439284 3.584001 4.288606 3.787838 15 C 1.848063 2.673960 2.645110 3.794027 2.525354 16 H 3.178397 2.054348 4.302527 4.862573 4.231896 17 H 3.565082 2.004895 4.246268 4.840954 4.601341 18 H 2.449478 2.887288 3.576060 4.489675 3.281819 19 H 2.452668 3.658600 2.923633 4.056484 2.668840 6 7 8 9 10 6 C 0.000000 7 C 1.410715 0.000000 8 C 2.434122 1.399083 0.000000 9 C 2.801363 2.419487 1.396734 0.000000 10 H 3.407311 3.884585 3.408482 2.159352 0.000000 11 H 2.163447 3.420953 3.895508 3.412003 2.482579 12 H 3.422570 2.161918 1.089027 2.157993 4.306637 13 H 3.889743 3.406046 2.157166 1.088429 2.484745 14 C 2.497816 1.497782 2.527218 3.800710 5.376595 15 C 1.484525 2.480873 3.772280 4.281568 4.674681 16 H 2.900527 2.174624 3.241907 4.468120 5.940691 17 H 3.438509 2.188719 2.680025 4.060337 5.907610 18 H 2.165320 2.847163 4.184021 4.850227 5.398922 19 H 2.170244 3.427885 4.596662 4.843701 4.747619 11 12 13 14 15 11 H 0.000000 12 H 4.984497 0.000000 13 H 4.307785 2.484239 0.000000 14 C 4.657518 2.749631 4.678684 0.000000 15 C 2.755677 4.640927 5.369275 2.816542 0.000000 16 H 5.006205 3.452073 5.360076 1.107931 2.923666 17 H 5.554020 2.452308 4.749538 1.108325 3.901699 18 H 3.527739 4.939213 5.924360 2.841520 1.102731 19 H 2.439548 5.551842 5.913197 3.913852 1.102543 16 17 18 19 16 H 0.000000 17 H 1.806664 0.000000 18 H 2.517900 3.938526 0.000000 19 H 3.995748 4.990479 1.766324 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8717184 0.8362041 0.6929612 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0460916447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000581 -0.000102 -0.000140 Rot= 1.000000 0.000207 -0.000074 0.000034 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.748201005824E-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=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001178927 -0.000168571 0.001127772 2 8 0.001247548 0.000237748 0.001703362 3 8 0.000610746 0.001687067 -0.000735354 4 6 -0.000969603 0.000189192 0.001084390 5 6 -0.000529175 -0.000032754 0.000165004 6 6 -0.000103586 -0.000374572 -0.000716493 7 6 0.000149014 -0.000484839 -0.001110184 8 6 -0.000178508 -0.000382765 -0.000526776 9 6 -0.000765646 0.000116971 0.000757419 10 1 -0.000100661 0.000061680 0.000180041 11 1 -0.000050920 0.000003770 0.000030880 12 1 -0.000002704 -0.000047738 -0.000074975 13 1 -0.000077206 0.000031993 0.000135714 14 6 -0.000009776 -0.000180075 -0.001158930 15 6 -0.000224843 -0.000478850 -0.000431553 16 1 -0.000133165 0.000063428 -0.000188669 17 1 0.000046309 -0.000133298 -0.000168281 18 1 -0.000058668 -0.000062903 -0.000018469 19 1 -0.000028084 -0.000045484 -0.000054897 ------------------------------------------------------------------- Cartesian Forces: Max 0.001703362 RMS 0.000581172 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 = 0.015859290 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 7.70060 # 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 16 0 2.027167 -0.290256 -0.039888 2 8 0 1.611833 1.323229 -0.267920 3 8 0 1.680296 -1.153680 -1.162073 4 6 0 -2.686238 -1.120076 -0.100043 5 6 0 -1.496039 -1.404257 0.572756 6 6 0 -0.516488 -0.410280 0.705618 7 6 0 -0.740573 0.871163 0.160103 8 6 0 -1.948577 1.155432 -0.486217 9 6 0 -2.917535 0.158435 -0.620689 10 1 0 -3.436046 -1.900310 -0.226036 11 1 0 -1.319847 -2.401340 0.971356 12 1 0 -2.125346 2.145418 -0.904218 13 1 0 -3.848222 0.372201 -1.142985 14 6 0 0.371310 1.873754 0.210222 15 6 0 0.816241 -0.692529 1.295661 16 1 0 0.560861 2.236210 1.240128 17 1 0 0.209196 2.742845 -0.458434 18 1 0 1.027772 -0.074812 2.184555 19 1 0 0.938918 -1.742517 1.609025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.681617 0.000000 3 O 1.457779 2.634250 0.000000 4 C 4.786273 4.946851 4.493958 0.000000 5 C 3.745573 4.219572 3.627882 1.396421 0.000000 6 C 2.653369 2.912487 2.977713 2.420891 1.401843 7 C 3.008202 2.433389 3.421805 2.796126 2.432806 8 C 4.253911 3.571040 4.354021 2.423058 2.806817 9 C 4.998873 4.690028 4.811943 1.399700 2.426307 10 H 5.698563 5.989494 5.254577 1.089427 2.155867 11 H 4.084336 4.899283 3.887035 2.157906 1.088164 12 H 4.891108 3.879095 5.043159 3.409509 3.895853 13 H 6.014638 5.610917 5.735258 2.159821 3.410621 14 C 2.736303 1.438956 3.572393 4.290440 3.789957 15 C 1.847122 2.672271 2.645696 3.794489 2.525033 16 H 3.189283 2.052385 4.302913 4.858433 4.234291 17 H 3.560885 2.004743 4.223997 4.840883 4.601048 18 H 2.448133 2.882756 3.576264 4.483953 3.276422 19 H 2.451992 3.657122 2.928371 4.055873 2.667825 6 7 8 9 10 6 C 0.000000 7 C 1.410636 0.000000 8 C 2.433680 1.399218 0.000000 9 C 2.801348 2.420079 1.396770 0.000000 10 H 3.407636 3.885323 3.408492 2.159406 0.000000 11 H 2.163406 3.420960 3.894926 3.411695 2.482554 12 H 3.422220 2.161967 1.089057 2.157789 4.306481 13 H 3.889737 3.406535 2.157185 1.088424 2.484953 14 C 2.500082 1.497993 2.526437 3.801215 5.378646 15 C 1.484582 2.481591 3.772833 4.282245 4.675066 16 H 2.906938 2.173370 3.231970 4.458591 5.935967 17 H 3.438580 2.188115 2.678925 4.059798 5.907681 18 H 2.164379 2.849617 4.183919 4.846571 5.391573 19 H 2.170072 3.428030 4.596279 4.843292 4.746858 11 12 13 14 15 11 H 0.000000 12 H 4.983936 0.000000 13 H 4.307627 2.483870 0.000000 14 C 4.660018 2.747557 4.678704 0.000000 15 C 2.754648 4.641804 5.370089 2.821693 0.000000 16 H 5.011604 3.438339 5.347314 1.108157 2.940376 17 H 5.553820 2.450660 4.748811 1.108468 3.904760 18 H 3.520781 4.940860 5.920106 2.850587 1.102928 19 H 2.437764 5.551770 5.912893 3.918705 1.102598 16 17 18 19 16 H 0.000000 17 H 1.807059 0.000000 18 H 2.539837 3.949007 0.000000 19 H 4.013637 4.992530 1.766457 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8786061 0.8329903 0.6907321 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9563090153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000576 -0.000108 -0.000155 Rot= 1.000000 0.000213 -0.000073 0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.751262180171E-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=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=7.46D-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 16 0.001044096 -0.000128151 0.000921103 2 8 0.001052741 0.000223563 0.001621104 3 8 0.000678224 0.001476326 -0.000674968 4 6 -0.000880230 0.000193956 0.001004584 5 6 -0.000507965 -0.000000243 0.000208411 6 6 -0.000111751 -0.000335351 -0.000625995 7 6 0.000122228 -0.000435997 -0.000980435 8 6 -0.000161317 -0.000350787 -0.000490502 9 6 -0.000665286 0.000110078 0.000651832 10 1 -0.000088555 0.000061292 0.000165908 11 1 -0.000050103 0.000007846 0.000036526 12 1 -0.000001738 -0.000044996 -0.000070082 13 1 -0.000065455 0.000028761 0.000114976 14 6 -0.000014392 -0.000158671 -0.001044036 15 6 -0.000200378 -0.000465036 -0.000429450 16 1 -0.000122116 0.000055349 -0.000184886 17 1 0.000046594 -0.000130616 -0.000147738 18 1 -0.000049410 -0.000063049 -0.000018989 19 1 -0.000025189 -0.000044275 -0.000057363 ------------------------------------------------------------------- Cartesian Forces: Max 0.001621104 RMS 0.000523855 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 = 0.018140955 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 7.96641 # 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 16 0 2.031376 -0.290600 -0.036187 2 8 0 1.620881 1.324599 -0.255083 3 8 0 1.686093 -1.142257 -1.167878 4 6 0 -2.695755 -1.117849 -0.089250 5 6 0 -1.501564 -1.404381 0.575397 6 6 0 -0.517480 -0.413603 0.699094 7 6 0 -0.739324 0.866477 0.149722 8 6 0 -1.949916 1.152107 -0.491477 9 6 0 -2.924828 0.159352 -0.613943 10 1 0 -3.450333 -1.894974 -0.205441 11 1 0 -1.326674 -2.400654 0.976609 12 1 0 -2.125087 2.140731 -0.913438 13 1 0 -3.858556 0.375477 -1.129791 14 6 0 0.370299 1.871896 0.199046 15 6 0 0.814119 -0.697736 1.290901 16 1 0 0.545660 2.247146 1.227121 17 1 0 0.211841 2.732441 -0.481657 18 1 0 1.021844 -0.082750 2.182831 19 1 0 0.935570 -1.748746 1.601513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.680860 0.000000 3 O 1.457829 2.631126 0.000000 4 C 4.799263 4.962499 4.512718 0.000000 5 C 3.754492 4.229266 3.642647 1.396405 0.000000 6 C 2.655642 2.916228 2.978633 2.421225 1.401915 7 C 3.008349 2.438095 3.413756 2.796834 2.432901 8 C 4.259035 3.582768 4.352263 2.422966 2.806221 9 C 5.010012 4.706384 4.823031 1.399651 2.426000 10 H 5.714175 6.007106 5.279748 1.089409 2.155943 11 H 4.093236 4.907408 3.906297 2.157783 1.088171 12 H 4.894602 3.889958 5.036650 3.409296 3.895284 13 H 6.027514 5.629402 5.748748 2.159828 3.410421 14 C 2.736950 1.438652 3.561588 4.292130 3.792032 15 C 1.846249 2.670350 2.646419 3.794803 2.524616 16 H 3.200539 2.050395 4.304028 4.854152 4.236687 17 H 3.556392 2.004681 4.202095 4.840747 4.600698 18 H 2.446711 2.878003 3.576456 4.478205 3.270802 19 H 2.451335 3.655414 2.932686 4.055025 2.666669 6 7 8 9 10 6 C 0.000000 7 C 1.410542 0.000000 8 C 2.433266 1.399377 0.000000 9 C 2.801370 2.420669 1.396787 0.000000 10 H 3.407972 3.886042 3.408485 2.159464 0.000000 11 H 2.163373 3.420945 3.894332 3.411391 2.482516 12 H 3.421883 2.162030 1.089088 2.157579 4.306327 13 H 3.889763 3.407028 2.157198 1.088419 2.485159 14 C 2.502339 1.498187 2.525533 3.801529 5.380534 15 C 1.484629 2.482385 3.773418 4.282845 4.675251 16 H 2.913530 2.172146 3.221892 4.448897 5.931049 17 H 3.438556 2.187504 2.677825 4.059184 5.907688 18 H 2.163436 2.852416 4.184275 4.843220 5.384084 19 H 2.169867 3.428171 4.595823 4.842702 4.745799 11 12 13 14 15 11 H 0.000000 12 H 4.983365 0.000000 13 H 4.307465 2.483514 0.000000 14 C 4.662510 2.745331 4.678492 0.000000 15 C 2.753490 4.642729 5.370794 2.827035 0.000000 16 H 5.017014 3.424355 5.334350 1.108379 2.957780 17 H 5.553578 2.449038 4.747998 1.108604 3.907788 18 H 3.513287 4.943068 5.916227 2.860166 1.103130 19 H 2.435823 5.551633 5.912359 3.923709 1.102657 16 17 18 19 16 H 0.000000 17 H 1.807448 0.000000 18 H 2.562917 3.959911 0.000000 19 H 4.032288 4.994438 1.766612 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8852710 0.8297553 0.6884943 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8612116265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000569 -0.000117 -0.000171 Rot= 1.000000 0.000216 -0.000072 0.000038 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.754034542186E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.88D-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 16 0.000925056 -0.000092049 0.000760193 2 8 0.000875300 0.000206470 0.001513247 3 8 0.000710941 0.001300410 -0.000613686 4 6 -0.000795366 0.000196108 0.000923758 5 6 -0.000481575 0.000024161 0.000236159 6 6 -0.000115961 -0.000302646 -0.000544485 7 6 0.000101543 -0.000393164 -0.000861318 8 6 -0.000143565 -0.000320758 -0.000452380 9 6 -0.000575271 0.000104488 0.000559656 10 1 -0.000077275 0.000060617 0.000151787 11 1 -0.000048460 0.000011000 0.000039762 12 1 -0.000000678 -0.000042310 -0.000064853 13 1 -0.000055261 0.000026062 0.000097043 14 6 -0.000013742 -0.000142048 -0.000940019 15 6 -0.000177618 -0.000450180 -0.000418404 16 1 -0.000110379 0.000047112 -0.000180418 17 1 0.000046477 -0.000127401 -0.000128328 18 1 -0.000041745 -0.000063223 -0.000018873 19 1 -0.000022419 -0.000042650 -0.000058840 ------------------------------------------------------------------- Cartesian Forces: Max 0.001513247 RMS 0.000471669 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 73 Maximum DWI gradient std dev = 0.020580792 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 8.23222 # 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 16 0 2.035508 -0.290836 -0.032760 2 8 0 1.629379 1.325938 -0.241947 3 8 0 1.692690 -1.131106 -1.173726 4 6 0 -2.705250 -1.115391 -0.078297 5 6 0 -1.507357 -1.404265 0.578567 6 6 0 -0.518589 -0.416893 0.692832 7 6 0 -0.738192 0.861801 0.139627 8 6 0 -1.951180 1.148777 -0.496818 9 6 0 -2.931852 0.160329 -0.607548 10 1 0 -3.464555 -1.889289 -0.184648 11 1 0 -1.333983 -2.399604 0.982768 12 1 0 -2.124646 2.135980 -0.922870 13 1 0 -3.868298 0.378722 -1.117469 14 6 0 0.369181 1.870013 0.187905 15 6 0 0.812044 -0.703295 1.285818 16 1 0 0.530396 2.258275 1.213695 17 1 0 0.214614 2.721681 -0.504962 18 1 0 1.016307 -0.091503 2.180989 19 1 0 0.932257 -1.755491 1.593107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.680077 0.000000 3 O 1.457869 2.628552 0.000000 4 C 4.812147 4.977537 4.532338 0.000000 5 C 3.763687 4.238675 3.658613 1.396376 0.000000 6 C 2.658155 2.919766 2.980586 2.421576 1.402007 7 C 3.008605 2.442624 3.406723 2.797516 2.432969 8 C 4.263979 3.593987 4.351305 2.422857 2.805611 9 C 5.020817 4.721984 4.834744 1.399613 2.425697 10 H 5.729643 6.024045 5.305685 1.089390 2.156007 11 H 4.102642 4.915394 3.926869 2.157646 1.088180 12 H 4.897818 3.900324 5.030788 3.409079 3.894701 13 H 6.039854 5.646964 5.762580 2.159846 3.410223 14 C 2.737628 1.438363 3.551398 4.293673 3.794062 15 C 1.845437 2.668312 2.647247 3.794995 2.524120 16 H 3.212005 2.048391 4.305648 4.849770 4.239106 17 H 3.551604 2.004703 4.180421 4.840533 4.600287 18 H 2.445239 2.873259 3.576644 4.472439 3.264963 19 H 2.450678 3.653575 2.936577 4.053983 2.665402 6 7 8 9 10 6 C 0.000000 7 C 1.410432 0.000000 8 C 2.432880 1.399556 0.000000 9 C 2.801430 2.421255 1.396785 0.000000 10 H 3.408319 3.886734 3.408459 2.159525 0.000000 11 H 2.163348 3.420908 3.893727 3.411091 2.482462 12 H 3.421560 2.162103 1.089120 2.157361 4.306172 13 H 3.889826 3.407524 2.157205 1.088415 2.485365 14 C 2.504600 1.498365 2.524500 3.801655 5.382255 15 C 1.484669 2.483246 3.774038 4.283391 4.675269 16 H 2.920306 2.170962 3.211706 4.439084 5.925983 17 H 3.438450 2.186890 2.676706 4.058484 5.907615 18 H 2.162497 2.855559 4.185083 4.840178 5.376466 19 H 2.169630 3.428297 4.595298 4.841961 4.744498 11 12 13 14 15 11 H 0.000000 12 H 4.982783 0.000000 13 H 4.307301 2.483172 0.000000 14 C 4.664997 2.742943 4.678053 0.000000 15 C 2.752223 4.643699 5.371420 2.832570 0.000000 16 H 5.022456 3.410149 5.321236 1.108595 2.975806 17 H 5.553291 2.447413 4.747082 1.108735 3.910790 18 H 3.505271 4.945828 5.912724 2.870314 1.103334 19 H 2.433770 5.551427 5.911634 3.928858 1.102721 16 17 18 19 16 H 0.000000 17 H 1.807829 0.000000 18 H 2.587127 3.971278 0.000000 19 H 4.051637 4.996196 1.766784 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8917445 0.8265159 0.6862618 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7623054070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000560 -0.000127 -0.000187 Rot= 1.000000 0.000219 -0.000070 0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.756538634946E-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=7.90D-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 16 0.000818234 -0.000062694 0.000633955 2 8 0.000716691 0.000187894 0.001390998 3 8 0.000716676 0.001151430 -0.000552669 4 6 -0.000714532 0.000195321 0.000842614 5 6 -0.000450366 0.000041960 0.000250406 6 6 -0.000116968 -0.000274396 -0.000471531 7 6 0.000085085 -0.000354351 -0.000752876 8 6 -0.000126773 -0.000292215 -0.000412747 9 6 -0.000495230 0.000099298 0.000480041 10 1 -0.000066699 0.000059516 0.000137785 11 1 -0.000046038 0.000013351 0.000040962 12 1 0.000000224 -0.000039646 -0.000059336 13 1 -0.000046442 0.000023719 0.000081744 14 6 -0.000009513 -0.000128458 -0.000845720 15 6 -0.000156727 -0.000432471 -0.000400323 16 1 -0.000098480 0.000038969 -0.000175496 17 1 0.000046095 -0.000123845 -0.000110119 18 1 -0.000035388 -0.000062987 -0.000018468 19 1 -0.000019850 -0.000040395 -0.000059221 ------------------------------------------------------------------- Cartesian Forces: Max 0.001390998 RMS 0.000423647 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 = 0.023247387 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 8.49805 # 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 16 0 2.039572 -0.290971 -0.029541 2 8 0 1.637319 1.327225 -0.228641 3 8 0 1.699970 -1.120141 -1.179593 4 6 0 -2.714700 -1.112711 -0.067233 5 6 0 -1.513370 -1.403935 0.582190 6 6 0 -0.519799 -0.420167 0.686823 7 6 0 -0.737160 0.857126 0.129823 8 6 0 -1.952364 1.145446 -0.502199 9 6 0 -2.938620 0.161372 -0.601468 10 1 0 -3.478676 -1.883269 -0.163744 11 1 0 -1.341699 -2.398233 0.989693 12 1 0 -2.124030 2.131178 -0.932447 13 1 0 -3.877497 0.381961 -1.105937 14 6 0 0.367990 1.868083 0.176764 15 6 0 0.810014 -0.709200 1.280460 16 1 0 0.515164 2.269561 1.199802 17 1 0 0.217523 2.710547 -0.528354 18 1 0 1.011111 -0.101074 2.179090 19 1 0 0.928984 -1.762740 1.583855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.679287 0.000000 3 O 1.457900 2.626372 0.000000 4 C 4.824912 4.991934 4.552660 0.000000 5 C 3.773102 4.247767 3.675592 1.396337 0.000000 6 C 2.660873 2.923116 2.983429 2.421943 1.402117 7 C 3.008947 2.446965 3.400553 2.798169 2.433010 8 C 4.268753 3.604678 4.351011 2.422730 2.804988 9 C 5.031313 4.736817 4.846961 1.399583 2.425401 10 H 5.744953 6.040271 5.332231 1.089373 2.156062 11 H 4.112467 4.923202 3.948554 2.157497 1.088190 12 H 4.900778 3.910171 5.025449 3.408856 3.894106 13 H 6.051708 5.663600 5.776667 2.159872 3.410029 14 C 2.738295 1.438081 3.541660 4.295072 3.796049 15 C 1.844676 2.666241 2.648160 3.795090 2.523559 16 H 3.223573 2.046382 4.307594 4.845323 4.241576 17 H 3.546517 2.004802 4.158838 4.840234 4.599811 18 H 2.443736 2.868683 3.576839 4.466659 3.258917 19 H 2.450012 3.651679 2.940068 4.052784 2.664051 6 7 8 9 10 6 C 0.000000 7 C 1.410309 0.000000 8 C 2.432521 1.399750 0.000000 9 C 2.801531 2.421836 1.396767 0.000000 10 H 3.408677 3.887397 3.408415 2.159587 0.000000 11 H 2.163330 3.420849 3.893111 3.410796 2.482393 12 H 3.421251 2.162183 1.089152 2.157138 4.306014 13 H 3.889927 3.408020 2.157208 1.088411 2.485569 14 C 2.506874 1.498531 2.523339 3.801603 5.383811 15 C 1.484705 2.484168 3.774694 4.283901 4.675149 16 H 2.927274 2.169825 3.201427 4.429183 5.920811 17 H 3.438265 2.186272 2.675563 4.057694 5.907450 18 H 2.161566 2.859038 4.186324 4.837433 5.368731 19 H 2.169364 3.428403 4.594707 4.841095 4.743005 11 12 13 14 15 11 H 0.000000 12 H 4.982192 0.000000 13 H 4.307136 2.482842 0.000000 14 C 4.667478 2.740390 4.677397 0.000000 15 C 2.750863 4.644709 5.371991 2.838295 0.000000 16 H 5.027960 3.395730 5.308006 1.108806 2.994405 17 H 5.552952 2.445778 4.746062 1.108863 3.913761 18 H 3.496759 4.949114 5.909587 2.881058 1.103537 19 H 2.431642 5.551151 5.910752 3.934145 1.102791 16 17 18 19 16 H 0.000000 17 H 1.808198 0.000000 18 H 2.612447 3.983121 0.000000 19 H 4.071633 4.997789 1.766970 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8980562 0.8232865 0.6840450 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6608414946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000550 -0.000137 -0.000203 Rot= 1.000000 0.000220 -0.000069 0.000043 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.758792118467E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.79D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.99D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000721187 -0.000040636 0.000533319 2 8 0.000577042 0.000169153 0.001263287 3 8 0.000701480 0.001022556 -0.000492502 4 6 -0.000637279 0.000191266 0.000762055 5 6 -0.000415293 0.000054302 0.000253169 6 6 -0.000115216 -0.000248852 -0.000406714 7 6 0.000071745 -0.000318356 -0.000654702 8 6 -0.000112108 -0.000264909 -0.000372109 9 6 -0.000424435 0.000094260 0.000411800 10 1 -0.000056758 0.000057907 0.000124010 11 1 -0.000042926 0.000014995 0.000040489 12 1 0.000000824 -0.000036967 -0.000053587 13 1 -0.000038833 0.000021612 0.000068841 14 6 -0.000002951 -0.000116501 -0.000760246 15 6 -0.000137658 -0.000411138 -0.000377030 16 1 -0.000086809 0.000031081 -0.000170461 17 1 0.000045588 -0.000120206 -0.000093082 18 1 -0.000030089 -0.000062116 -0.000018000 19 1 -0.000017510 -0.000037453 -0.000058536 ------------------------------------------------------------------- Cartesian Forces: Max 0.001263287 RMS 0.000379143 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 = 0.026263850 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 8.76389 # 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 16 0 2.043572 -0.291016 -0.026474 2 8 0 1.644714 1.328441 -0.215246 3 8 0 1.707826 -1.109298 -1.185457 4 6 0 -2.724076 -1.109826 -0.056105 5 6 0 -1.519550 -1.403417 0.586191 6 6 0 -0.521093 -0.423433 0.681050 7 6 0 -0.736213 0.852451 0.120303 8 6 0 -1.953481 1.142125 -0.507577 9 6 0 -2.945153 0.162487 -0.595658 10 1 0 -3.492654 -1.876940 -0.142816 11 1 0 -1.349734 -2.396584 0.997242 12 1 0 -2.123268 2.126346 -0.942091 13 1 0 -3.886211 0.385214 -1.095092 14 6 0 0.366756 1.866094 0.165577 15 6 0 0.808029 -0.715430 1.274867 16 1 0 0.500023 2.281006 1.185380 17 1 0 0.220585 2.699010 -0.551877 18 1 0 1.006212 -0.111434 2.177173 19 1 0 0.925751 -1.770458 1.573820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.678501 0.000000 3 O 1.457927 2.624474 0.000000 4 C 4.837540 5.005677 4.573532 0.000000 5 C 3.782675 4.256515 3.693400 1.396288 0.000000 6 C 2.663762 2.926282 2.987028 2.422327 1.402243 7 C 3.009363 2.451117 3.395113 2.798794 2.433024 8 C 4.273381 3.614856 4.351275 2.422586 2.804354 9 C 5.041529 4.750900 4.859580 1.399561 2.425111 10 H 5.760076 6.055763 5.359232 1.089355 2.156110 11 H 4.122613 4.930787 3.971141 2.157336 1.088201 12 H 4.903524 3.919521 5.020548 3.408629 3.893500 13 H 6.063130 5.679343 5.790939 2.159907 3.409838 14 C 2.738927 1.437802 3.532240 4.296334 3.797996 15 C 1.843958 2.664186 2.649144 3.795103 2.522941 16 H 3.235187 2.044371 4.309735 4.840851 4.244134 17 H 3.541128 2.004975 4.137211 4.839840 4.599258 18 H 2.442217 2.864366 3.577048 4.460871 3.252679 19 H 2.449329 3.649773 2.943193 4.051460 2.662636 6 7 8 9 10 6 C 0.000000 7 C 1.410175 0.000000 8 C 2.432188 1.399959 0.000000 9 C 2.801670 2.422410 1.396733 0.000000 10 H 3.409048 3.888029 3.408351 2.159649 0.000000 11 H 2.163319 3.420768 3.892486 3.410504 2.482310 12 H 3.420954 2.162270 1.089184 2.156908 4.305851 13 H 3.890065 3.408516 2.157205 1.088407 2.485771 14 C 2.509168 1.498688 2.522057 3.801382 5.385207 15 C 1.484738 2.485147 3.775388 4.284388 4.674912 16 H 2.934453 2.168742 3.191055 4.419215 5.915580 17 H 3.438000 2.185650 2.674400 4.056817 5.907181 18 H 2.160645 2.862837 4.187968 4.834968 5.360891 19 H 2.169072 3.428482 4.594054 4.840125 4.741358 11 12 13 14 15 11 H 0.000000 12 H 4.981592 0.000000 13 H 4.306968 2.482522 0.000000 14 C 4.669950 2.737678 4.676539 0.000000 15 C 2.749418 4.645761 5.372524 2.844207 0.000000 16 H 5.033572 3.381081 5.294679 1.109013 3.013553 17 H 5.552544 2.444148 4.744945 1.108988 3.916693 18 H 3.487783 4.952890 5.906791 2.892411 1.103740 19 H 2.429467 5.550803 5.909737 3.939561 1.102867 16 17 18 19 16 H 0.000000 17 H 1.808556 0.000000 18 H 2.638873 3.995437 0.000000 19 H 4.092248 4.999199 1.767164 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9042320 0.8200797 0.6818505 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5578611108 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.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) = -0.760810762212E-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 16 0.000632294 -0.000025349 0.000451337 2 8 0.000455426 0.000151330 0.001136654 3 8 0.000670103 0.000908483 -0.000433596 4 6 -0.000563527 0.000184029 0.000682840 5 6 -0.000377227 0.000062172 0.000246481 6 6 -0.000111152 -0.000225068 -0.000349497 7 6 0.000060695 -0.000284291 -0.000566300 8 6 -0.000099902 -0.000238636 -0.000330963 9 6 -0.000362109 0.000089114 0.000353668 10 1 -0.000047436 0.000055752 0.000110574 11 1 -0.000039250 0.000016011 0.000038681 12 1 0.000001065 -0.000034239 -0.000047689 13 1 -0.000032277 0.000019670 0.000058065 14 6 0.000005131 -0.000105178 -0.000682882 15 6 -0.000120262 -0.000386124 -0.000350088 16 1 -0.000075621 0.000023504 -0.000165706 17 1 0.000045092 -0.000116777 -0.000077094 18 1 -0.000025647 -0.000060527 -0.000017593 19 1 -0.000015398 -0.000033874 -0.000056891 ------------------------------------------------------------------- Cartesian Forces: Max 0.001136654 RMS 0.000337734 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 = 0.029811309 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 9.02973 # 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 16 0 2.047510 -0.290990 -0.023518 2 8 0 1.651591 1.329577 -0.201800 3 8 0 1.716154 -1.098532 -1.191294 4 6 0 -2.733349 -1.106759 -0.044958 5 6 0 -1.525842 -1.402734 0.590486 6 6 0 -0.522452 -0.426691 0.675492 7 6 0 -0.735341 0.847778 0.111055 8 6 0 -1.954550 1.138825 -0.512903 9 6 0 -2.951475 0.163676 -0.590068 10 1 0 -3.506439 -1.870342 -0.121950 11 1 0 -1.357991 -2.394698 1.005266 12 1 0 -2.122406 2.121506 -0.951714 13 1 0 -3.894501 0.388495 -1.084822 14 6 0 0.365502 1.864040 0.154288 15 6 0 0.806088 -0.721955 1.269078 16 1 0 0.485002 2.292649 1.170348 17 1 0 0.223825 2.687021 -0.575616 18 1 0 1.001574 -0.122535 2.175260 19 1 0 0.922555 -1.778601 1.563072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.677728 0.000000 3 O 1.457951 2.622780 0.000000 4 C 4.850005 5.018767 4.594805 0.000000 5 C 3.792337 4.264894 3.711849 1.396232 0.000000 6 C 2.666783 2.929262 2.991257 2.422727 1.402383 7 C 3.009844 2.455087 3.390290 2.799391 2.433013 8 C 4.277891 3.624558 4.352016 2.422426 2.803708 9 C 5.051489 4.764272 4.872515 1.399546 2.424825 10 H 5.774980 6.070513 5.386527 1.089337 2.156151 11 H 4.132968 4.938098 3.994408 2.157166 1.088213 12 H 4.906106 3.928431 5.016033 3.408395 3.892883 13 H 6.074172 5.694251 5.805346 2.159948 3.409649 14 C 2.739511 1.437523 3.523022 4.297467 3.799904 15 C 1.843275 2.662168 2.650181 3.795047 2.522270 16 H 3.246835 2.042358 4.311983 4.836396 4.246833 17 H 3.535419 2.005220 4.115400 4.839343 4.598611 18 H 2.440693 2.860343 3.577273 4.455077 3.246267 19 H 2.448628 3.647881 2.945985 4.050033 2.661174 6 7 8 9 10 6 C 0.000000 7 C 1.410029 0.000000 8 C 2.431877 1.400179 0.000000 9 C 2.801844 2.422977 1.396685 0.000000 10 H 3.409431 3.888632 3.408268 2.159711 0.000000 11 H 2.163314 3.420667 3.891851 3.410214 2.482216 12 H 3.420667 2.162362 1.089217 2.156674 4.305683 13 H 3.890238 3.409011 2.157197 1.088404 2.485972 14 C 2.511487 1.498837 2.520659 3.801005 5.386451 15 C 1.484771 2.486179 3.776120 4.284862 4.674574 16 H 2.941879 2.167715 3.180575 4.409191 5.910341 17 H 3.437645 2.185024 2.673231 4.055861 5.906796 18 H 2.159738 2.866936 4.189978 4.832758 5.352960 19 H 2.168756 3.428534 4.593341 4.839066 4.739589 11 12 13 14 15 11 H 0.000000 12 H 4.980984 0.000000 13 H 4.306799 2.482210 0.000000 14 C 4.672413 2.734816 4.675495 0.000000 15 C 2.747891 4.646856 5.373033 2.850306 0.000000 16 H 5.039355 3.366157 5.281254 1.109217 3.033263 17 H 5.552044 2.442551 4.743746 1.109112 3.919572 18 H 3.478384 4.957109 5.904306 2.904375 1.103941 19 H 2.427265 5.550385 5.908611 3.945100 1.102949 16 17 18 19 16 H 0.000000 17 H 1.808904 0.000000 18 H 2.666422 4.008219 0.000000 19 H 4.113485 5.000399 1.767363 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9102942 0.8169074 0.6796833 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4542569255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.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) = -0.762609134155E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000550527 -0.000015784 0.000383006 2 8 0.000350202 0.000135209 0.001015440 3 8 0.000626391 0.000805511 -0.000376427 4 6 -0.000493338 0.000173843 0.000605741 5 6 -0.000337204 0.000066349 0.000232292 6 6 -0.000105161 -0.000202484 -0.000299257 7 6 0.000051447 -0.000251679 -0.000487020 8 6 -0.000090091 -0.000213321 -0.000289901 9 6 -0.000307391 0.000083821 0.000304336 10 1 -0.000038746 0.000053056 0.000097588 11 1 -0.000035157 0.000016457 0.000035856 12 1 0.000000963 -0.000031440 -0.000041743 13 1 -0.000026628 0.000017855 0.000049134 14 6 0.000014278 -0.000093863 -0.000612985 15 6 -0.000104385 -0.000357854 -0.000320755 16 1 -0.000065048 0.000016195 -0.000161638 17 1 0.000044734 -0.000113867 -0.000061945 18 1 -0.000021900 -0.000058232 -0.000017301 19 1 -0.000013492 -0.000029771 -0.000054420 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015440 RMS 0.000299157 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 = 0.034165375 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 = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 9.29558 # 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 16 0 2.051386 -0.290908 -0.020640 2 8 0 1.657982 1.330623 -0.188307 3 8 0 1.724851 -1.087814 -1.197078 4 6 0 -2.742484 -1.103538 -0.033840 5 6 0 -1.532184 -1.401913 0.594994 6 6 0 -0.523856 -0.429936 0.670123 7 6 0 -0.734536 0.843119 0.102065 8 6 0 -1.955597 1.135562 -0.518128 9 6 0 -2.957609 0.164941 -0.584643 10 1 0 -3.519978 -1.863524 -0.101233 11 1 0 -1.366366 -2.392617 1.013617 12 1 0 -2.121502 2.116688 -0.961220 13 1 0 -3.902434 0.391815 -1.075002 14 6 0 0.364248 1.861921 0.142826 15 6 0 0.804191 -0.728743 1.263123 16 1 0 0.470108 2.304564 1.154593 17 1 0 0.227277 2.674512 -0.599697 18 1 0 0.997162 -0.134311 2.173363 19 1 0 0.919391 -1.787114 1.551689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.676974 0.000000 3 O 1.457975 2.621246 0.000000 4 C 4.862277 5.031214 4.616325 0.000000 5 C 3.802014 4.272877 3.730745 1.396168 0.000000 6 C 2.669897 2.932045 2.995985 2.423142 1.402537 7 C 3.010388 2.458886 3.385980 2.799964 2.432979 8 C 4.282315 3.633839 4.353168 2.422250 2.803051 9 C 5.061218 4.776984 4.885684 1.399537 2.424543 10 H 5.789621 6.084524 5.413948 1.089319 2.156186 11 H 4.143416 4.945081 4.018122 2.156986 1.088226 12 H 4.908585 3.936978 5.011876 3.408154 3.892255 13 H 6.084880 5.708399 5.819840 2.159996 3.409462 14 C 2.740041 1.437245 3.513904 4.298482 3.801779 15 C 1.842618 2.660187 2.651251 3.794930 2.521548 16 H 3.258540 2.040340 4.314275 4.832006 4.249741 17 H 3.529361 2.005541 4.093249 4.838733 4.597850 18 H 2.439172 2.856607 3.577510 4.449281 3.239700 19 H 2.447910 3.646010 2.948475 4.048519 2.659674 6 7 8 9 10 6 C 0.000000 7 C 1.409874 0.000000 8 C 2.431585 1.400412 0.000000 9 C 2.802048 2.423540 1.396623 0.000000 10 H 3.409826 3.889207 3.408167 2.159772 0.000000 11 H 2.163315 3.420544 3.891206 3.409926 2.482110 12 H 3.420387 2.162459 1.089249 2.156433 4.305508 13 H 3.890441 3.409507 2.157183 1.088402 2.486173 14 C 2.513837 1.498982 2.519155 3.800485 5.387552 15 C 1.484804 2.487265 3.776893 4.285330 4.674145 16 H 2.949604 2.166750 3.169954 4.399110 5.905154 17 H 3.437185 2.184389 2.672071 4.054833 5.906281 18 H 2.158847 2.871311 4.192314 4.830773 5.344952 19 H 2.168421 3.428557 4.592573 4.837929 4.737719 11 12 13 14 15 11 H 0.000000 12 H 4.980366 0.000000 13 H 4.306627 2.481905 0.000000 14 C 4.674869 2.731809 4.674280 0.000000 15 C 2.746280 4.647995 5.373528 2.856598 0.000000 16 H 5.045396 3.350881 5.267716 1.109419 3.053578 17 H 5.551421 2.441030 4.742482 1.109237 3.922380 18 H 3.468606 4.961722 5.902095 2.916951 1.104140 19 H 2.425045 5.549902 5.907388 3.950763 1.103037 16 17 18 19 16 H 0.000000 17 H 1.809244 0.000000 18 H 2.695142 4.021452 0.000000 19 H 4.135380 5.001358 1.767564 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9162615 0.8137816 0.6775470 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3508381076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000515 -0.000167 -0.000257 Rot= 1.000000 0.000224 -0.000066 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.764201142184E-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 16 0.000475275 -0.000010746 0.000324921 2 8 0.000259337 0.000121323 0.000902167 3 8 0.000573609 0.000711375 -0.000321615 4 6 -0.000426931 0.000161107 0.000531524 5 6 -0.000296323 0.000067488 0.000212495 6 6 -0.000097632 -0.000180858 -0.000255295 7 6 0.000043719 -0.000220297 -0.000416166 8 6 -0.000082311 -0.000188985 -0.000249567 9 6 -0.000259421 0.000078423 0.000262501 10 1 -0.000030731 0.000049856 0.000085166 11 1 -0.000030811 0.000016389 0.000032310 12 1 0.000000578 -0.000028565 -0.000035866 13 1 -0.000021747 0.000016151 0.000041773 14 6 0.000024272 -0.000082241 -0.000549928 15 6 -0.000089894 -0.000327047 -0.000290034 16 1 -0.000055125 0.000009012 -0.000158648 17 1 0.000044631 -0.000111779 -0.000047338 18 1 -0.000018728 -0.000055305 -0.000017127 19 1 -0.000011768 -0.000025298 -0.000051273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000902167 RMS 0.000263279 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 = 0.039659688 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 = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 9.56143 # 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 16 0 2.055197 -0.290789 -0.017815 2 8 0 1.663927 1.331576 -0.174744 3 8 0 1.733810 -1.077128 -1.202782 4 6 0 -2.751447 -1.100196 -0.022798 5 6 0 -1.538516 -1.400978 0.599627 6 6 0 -0.525283 -0.433158 0.664917 7 6 0 -0.733792 0.838484 0.093316 8 6 0 -1.956652 1.132354 -0.523197 9 6 0 -2.963580 0.166283 -0.579326 10 1 0 -3.533209 -1.856545 -0.080756 11 1 0 -1.374753 -2.390386 1.022142 12 1 0 -2.120621 2.111928 -0.970506 13 1 0 -3.910070 0.395185 -1.065508 14 6 0 0.363014 1.859740 0.131109 15 6 0 0.802339 -0.735753 1.257034 16 1 0 0.455333 2.316855 1.137974 17 1 0 0.230987 2.661389 -0.624280 18 1 0 0.992949 -0.146688 2.171490 19 1 0 0.916253 -1.795936 1.539753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.676242 0.000000 3 O 1.458001 2.619848 0.000000 4 C 4.874319 5.043028 4.637933 0.000000 5 C 3.811630 4.280437 3.749890 1.396096 0.000000 6 C 2.673063 2.934614 3.001083 2.423571 1.402704 7 C 3.010991 2.462530 3.382085 2.800516 2.432924 8 C 4.286687 3.642760 4.354672 2.422061 2.802382 9 C 5.070733 4.789093 4.899004 1.399533 2.424262 10 H 5.803950 6.097801 5.441316 1.089300 2.156216 11 H 4.153839 4.951678 4.042042 2.156798 1.088240 12 H 4.911021 3.945249 5.008061 3.407907 3.891615 13 H 6.095296 5.721865 5.834375 2.160050 3.409274 14 C 2.740517 1.436968 3.504788 4.299393 3.803630 15 C 1.841979 2.658227 2.652333 3.794757 2.520775 16 H 3.270355 2.038308 4.316569 4.827739 4.252944 17 H 3.522910 2.005942 4.070584 4.837997 4.596946 18 H 2.437661 2.853119 3.577752 4.443487 3.233002 19 H 2.447177 3.644152 2.950692 4.046930 2.658142 6 7 8 9 10 6 C 0.000000 7 C 1.409708 0.000000 8 C 2.431309 1.400655 0.000000 9 C 2.802278 2.424099 1.396549 0.000000 10 H 3.410232 3.889758 3.408050 2.159833 0.000000 11 H 2.163320 3.420403 3.890550 3.409638 2.481996 12 H 3.420113 2.162561 1.089282 2.156185 4.305326 13 H 3.890669 3.410005 2.157166 1.088399 2.486372 14 C 2.516228 1.499125 2.517550 3.799835 5.388526 15 C 1.484839 2.488405 3.777708 4.285794 4.673632 16 H 2.957696 2.165851 3.159146 4.388969 5.900088 17 H 3.436597 2.183742 2.670942 4.053744 5.905618 18 H 2.157974 2.875936 4.194929 4.828981 5.336884 19 H 2.168070 3.428556 4.591757 4.836724 4.735762 11 12 13 14 15 11 H 0.000000 12 H 4.979739 0.000000 13 H 4.306451 2.481604 0.000000 14 C 4.677323 2.728663 4.672908 0.000000 15 C 2.744579 4.649184 5.374014 2.863092 0.000000 16 H 5.051807 3.335149 5.254036 1.109619 3.074574 17 H 5.550635 2.439640 4.741174 1.109362 3.925094 18 H 3.458496 4.966669 5.900117 2.930141 1.104336 19 H 2.422809 5.549361 5.906081 3.956553 1.103129 16 17 18 19 16 H 0.000000 17 H 1.809578 0.000000 18 H 2.725112 4.035122 0.000000 19 H 4.157995 5.002037 1.767764 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9221491 0.8107151 0.6754451 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2483918361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000502 -0.000175 -0.000279 Rot= 1.000000 0.000226 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.765600515520E-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=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.61D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 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 16 0.000406220 -0.000009075 0.000274827 2 8 0.000180654 0.000110014 0.000798014 3 8 0.000514696 0.000624936 -0.000269874 4 6 -0.000364669 0.000146370 0.000460932 5 6 -0.000255683 0.000066182 0.000188956 6 6 -0.000088976 -0.000160193 -0.000216887 7 6 0.000037329 -0.000190078 -0.000353080 8 6 -0.000075985 -0.000165727 -0.000210657 9 6 -0.000217415 0.000072959 0.000226924 10 1 -0.000023452 0.000046210 0.000073422 11 1 -0.000026383 0.000015867 0.000028328 12 1 -0.000000001 -0.000025628 -0.000030184 13 1 -0.000017513 0.000014551 0.000035714 14 6 0.000035053 -0.000070232 -0.000493042 15 6 -0.000076703 -0.000294604 -0.000258752 16 1 -0.000045818 0.000001734 -0.000157090 17 1 0.000044878 -0.000110800 -0.000032903 18 1 -0.000016031 -0.000051858 -0.000017044 19 1 -0.000010200 -0.000020627 -0.000047603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000798014 RMS 0.000230086 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 = 0.000000061 at pt 48 Maximum DWI gradient std dev = 0.046881019 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 = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 9.82728 # 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 16 0 2.058937 -0.290652 -0.015021 2 8 0 1.669463 1.332432 -0.161066 3 8 0 1.742919 -1.066461 -1.208382 4 6 0 -2.760196 -1.096769 -0.011884 5 6 0 -1.544772 -1.399956 0.604303 6 6 0 -0.526711 -0.436346 0.659849 7 6 0 -0.733102 0.833889 0.084794 8 6 0 -1.957744 1.129224 -0.528050 9 6 0 -2.969407 0.167701 -0.574062 10 1 0 -3.546067 -1.849473 -0.060620 11 1 0 -1.383044 -2.388053 1.030693 12 1 0 -2.119831 2.107265 -0.979459 13 1 0 -3.917466 0.398612 -1.056216 14 6 0 0.361821 1.857499 0.119041 15 6 0 0.800534 -0.742946 1.250845 16 1 0 0.440663 2.329650 1.120317 17 1 0 0.235012 2.647536 -0.649549 18 1 0 0.988909 -0.159582 2.169642 19 1 0 0.913139 -1.805004 1.527354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.675536 0.000000 3 O 1.458032 2.618578 0.000000 4 C 4.886090 5.054220 4.659460 0.000000 5 C 3.821105 4.287545 3.769079 1.396017 0.000000 6 C 2.676239 2.936947 3.006418 2.424013 1.402882 7 C 3.011651 2.466031 3.378508 2.801053 2.432851 8 C 4.291034 3.651383 4.356466 2.421859 2.801700 9 C 5.080046 4.800654 4.912386 1.399534 2.423979 10 H 5.817910 6.110349 5.468441 1.089281 2.156240 11 H 4.164114 4.957831 4.065920 2.156601 1.088255 12 H 4.913476 3.953337 5.004575 3.407653 3.890963 13 H 6.105454 5.734726 5.848893 2.160108 3.409083 14 C 2.740936 1.436691 3.495572 4.300213 3.805469 15 C 1.841349 2.656261 2.653403 3.794531 2.519948 16 H 3.282345 2.036255 4.318828 4.823663 4.256547 17 H 3.516003 2.006430 4.047203 4.837118 4.595865 18 H 2.436164 2.849818 3.577989 4.437698 3.226199 19 H 2.446434 3.642292 2.952665 4.045274 2.656580 6 7 8 9 10 6 C 0.000000 7 C 1.409533 0.000000 8 C 2.431043 1.400910 0.000000 9 C 2.802530 2.424657 1.396462 0.000000 10 H 3.410647 3.890289 3.407917 2.159895 0.000000 11 H 2.163329 3.420243 3.889884 3.409349 2.481875 12 H 3.419842 2.162669 1.089314 2.155930 4.305135 13 H 3.890920 3.410505 2.157143 1.088397 2.486571 14 C 2.518668 1.499269 2.515849 3.799065 5.389389 15 C 1.484876 2.489603 3.778569 4.286259 4.673038 16 H 2.966240 2.165025 3.148093 4.378759 5.895227 17 H 3.435851 2.183076 2.669872 4.052603 5.904785 18 H 2.157123 2.880781 4.197777 4.827349 5.328772 19 H 2.167708 3.428534 4.590898 4.835461 4.733726 11 12 13 14 15 11 H 0.000000 12 H 4.979101 0.000000 13 H 4.306273 2.481306 0.000000 14 C 4.679783 2.725377 4.671390 0.000000 15 C 2.742782 4.650428 5.374496 2.869802 0.000000 16 H 5.058721 3.318831 5.240181 1.109818 3.096351 17 H 5.549637 2.438446 4.739843 1.109491 3.927681 18 H 3.448108 4.971890 5.898327 2.943946 1.104531 19 H 2.420552 5.548771 5.904702 3.962477 1.103225 16 17 18 19 16 H 0.000000 17 H 1.809909 0.000000 18 H 2.756435 4.049211 0.000000 19 H 4.181420 5.002387 1.767961 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9279685 0.8077217 0.6733823 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1477385987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000489 -0.000182 -0.000304 Rot= 1.000000 0.000230 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.766821251273E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000343285 -0.000009723 0.000231313 2 8 0.000112038 0.000101534 0.000703282 3 8 0.000452411 0.000545802 -0.000222018 4 6 -0.000306965 0.000130210 0.000394798 5 6 -0.000216498 0.000062962 0.000163440 6 6 -0.000079558 -0.000140507 -0.000183358 7 6 0.000032229 -0.000161146 -0.000297127 8 6 -0.000070597 -0.000143748 -0.000173939 9 6 -0.000180648 0.000067579 0.000196435 10 1 -0.000016987 0.000042206 0.000062473 11 1 -0.000022045 0.000014956 0.000024175 12 1 -0.000000672 -0.000022664 -0.000024828 13 1 -0.000013821 0.000013052 0.000030710 14 6 0.000046590 -0.000057905 -0.000441635 15 6 -0.000064766 -0.000261530 -0.000227654 16 1 -0.000037047 -0.000005927 -0.000157274 17 1 0.000045551 -0.000111184 -0.000018212 18 1 -0.000013733 -0.000048027 -0.000017009 19 1 -0.000008768 -0.000015938 -0.000043571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703282 RMS 0.000199678 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 = 0.056519809 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 = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 10.09314 # 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 16 0 2.062600 -0.290514 -0.012243 2 8 0 1.674623 1.333189 -0.147222 3 8 0 1.752057 -1.055800 -1.213854 4 6 0 -2.768687 -1.093297 -0.001154 5 6 0 -1.550891 -1.398876 0.608938 6 6 0 -0.528116 -0.439486 0.654900 7 6 0 -0.732459 0.829352 0.076492 8 6 0 -1.958898 1.126195 -0.532628 9 6 0 -2.975104 0.169194 -0.568800 10 1 0 -3.558482 -1.842383 -0.040929 11 1 0 -1.391133 -2.385665 1.039124 12 1 0 -2.119192 2.102743 -0.987966 13 1 0 -3.924666 0.402105 -1.047013 14 6 0 0.360694 1.855201 0.106523 15 6 0 0.798780 -0.750277 1.244591 16 1 0 0.426087 2.343087 1.101424 17 1 0 0.239420 2.632811 -0.675705 18 1 0 0.985024 -0.172900 2.167825 19 1 0 0.910046 -1.814251 1.514593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.674860 0.000000 3 O 1.458070 2.617435 0.000000 4 C 4.897542 5.064797 4.680723 0.000000 5 C 3.830359 4.294170 3.788105 1.395929 0.000000 6 C 2.679381 2.939019 3.011855 2.424466 1.403072 7 C 3.012362 2.469401 3.375146 2.801577 2.432762 8 C 4.295382 3.659762 4.358481 2.421646 2.801004 9 C 5.089160 4.811712 4.925723 1.399541 2.423694 10 H 5.831439 6.122168 5.495115 1.089260 2.156258 11 H 4.174123 4.963481 4.089510 2.156397 1.088272 12 H 4.916005 3.961325 5.001399 3.407392 3.890297 13 H 6.115376 5.747050 5.863319 2.160171 3.408888 14 C 2.741292 1.436417 3.486146 4.300960 3.807307 15 C 1.840721 2.654255 2.654436 3.794254 2.519065 16 H 3.294584 2.034171 4.321011 4.819855 4.260666 17 H 3.508560 2.007017 4.022875 4.836073 4.594564 18 H 2.434687 2.846628 3.578212 4.431923 3.219318 19 H 2.445686 3.640409 2.954429 4.043555 2.654987 6 7 8 9 10 6 C 0.000000 7 C 1.409348 0.000000 8 C 2.430785 1.401176 0.000000 9 C 2.802799 2.425215 1.396365 0.000000 10 H 3.411073 3.890805 3.407769 2.159958 0.000000 11 H 2.163340 3.420066 3.889206 3.409060 2.481748 12 H 3.419570 2.162782 1.089346 2.155667 4.304934 13 H 3.891187 3.411011 2.157115 1.088395 2.486769 14 C 2.521167 1.499416 2.514054 3.798187 5.390158 15 C 1.484918 2.490859 3.779476 4.286725 4.672365 16 H 2.975332 2.164280 3.136735 4.368474 5.890665 17 H 3.434913 2.182386 2.668888 4.051420 5.903758 18 H 2.156294 2.885816 4.200806 4.825842 5.320640 19 H 2.167340 3.428497 4.590008 4.834146 4.731616 11 12 13 14 15 11 H 0.000000 12 H 4.978451 0.000000 13 H 4.306091 2.481007 0.000000 14 C 4.682262 2.721951 4.669737 0.000000 15 C 2.740881 4.651731 5.374977 2.876740 0.000000 16 H 5.066288 3.301782 5.226112 1.110016 3.119023 17 H 5.548373 2.437526 4.738516 1.109624 3.930102 18 H 3.437501 4.977322 5.896683 2.958369 1.104723 19 H 2.418266 5.548147 5.903262 3.968541 1.103323 16 17 18 19 16 H 0.000000 17 H 1.810240 0.000000 18 H 2.789232 4.063693 0.000000 19 H 4.205756 5.002349 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9337271 0.8048167 0.6713651 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0497692105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000475 -0.000188 -0.000332 Rot= 1.000000 0.000234 -0.000066 0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.767878009255E-01 A.U. after 14 cycles NFock= 13 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=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.16D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000286509 -0.000011787 0.000193366 2 8 0.000051584 0.000096012 0.000617801 3 8 0.000389460 0.000474102 -0.000178728 4 6 -0.000254404 0.000113413 0.000333902 5 6 -0.000179778 0.000058389 0.000137670 6 6 -0.000069816 -0.000122050 -0.000154106 7 6 0.000028320 -0.000133592 -0.000247877 8 6 -0.000065494 -0.000123265 -0.000140149 9 6 -0.000148603 0.000062246 0.000170037 10 1 -0.000011417 0.000037949 0.000052445 11 1 -0.000017961 0.000013744 0.000020098 12 1 -0.000001332 -0.000019723 -0.000019926 13 1 -0.000010588 0.000011651 0.000026543 14 6 0.000058836 -0.000045409 -0.000395023 15 6 -0.000054066 -0.000228860 -0.000197479 16 1 -0.000028709 -0.000014301 -0.000159441 17 1 0.000046687 -0.000113136 -0.000002812 18 1 -0.000011773 -0.000043969 -0.000016974 19 1 -0.000007456 -0.000011413 -0.000039345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617801 RMS 0.000172256 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 = 0.000000075 at pt 63 Maximum DWI gradient std dev = 0.069590689 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 = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 10.35899 # 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 16 0 2.066173 -0.290394 -0.009467 2 8 0 1.679434 1.333845 -0.133155 3 8 0 1.761095 -1.045131 -1.219181 4 6 0 -2.776874 -1.089825 0.009336 5 6 0 -1.556811 -1.397765 0.613461 6 6 0 -0.529475 -0.442563 0.650056 7 6 0 -0.731853 0.824891 0.068405 8 6 0 -1.960132 1.123291 -0.536873 9 6 0 -2.980673 0.170759 -0.563499 10 1 0 -3.570381 -1.835357 -0.021797 11 1 0 -1.398924 -2.383272 1.047306 12 1 0 -2.118757 2.098410 -0.995919 13 1 0 -3.931699 0.405664 -1.037809 14 6 0 0.359661 1.852841 0.093457 15 6 0 0.797084 -0.757703 1.238314 16 1 0 0.411607 2.357298 1.081081 17 1 0 0.244289 2.617054 -0.702934 18 1 0 0.981279 -0.186545 2.166044 19 1 0 0.906978 -1.823609 1.501575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.674221 0.000000 3 O 1.458118 2.616419 0.000000 4 C 4.908620 5.074757 4.701533 0.000000 5 C 3.839312 4.300279 3.806761 1.395832 0.000000 6 C 2.682445 2.940803 3.017258 2.424928 1.403271 7 C 3.013117 2.472643 3.371891 2.802095 2.432661 8 C 4.299744 3.667937 4.360635 2.421423 2.800296 9 C 5.098066 4.822299 4.938894 1.399552 2.423404 10 H 5.844468 6.133253 5.521126 1.089239 2.156271 11 H 4.183755 4.968574 4.112579 2.156185 1.088289 12 H 4.918650 3.969280 4.998495 3.407124 3.889617 13 H 6.125068 5.758883 5.877552 2.160236 3.408686 14 C 2.741575 1.436145 3.476388 4.301651 3.809160 15 C 1.840088 2.652176 2.655412 3.793924 2.518122 16 H 3.307137 2.032046 4.323060 4.816399 4.265423 17 H 3.500488 2.007714 3.997351 4.834843 4.592997 18 H 2.433234 2.843469 3.578411 4.426174 3.212393 19 H 2.444940 3.638480 2.956020 4.041779 2.653364 6 7 8 9 10 6 C 0.000000 7 C 1.409154 0.000000 8 C 2.430531 1.401454 0.000000 9 C 2.803080 2.425776 1.396256 0.000000 10 H 3.411506 3.891311 3.407609 2.160022 0.000000 11 H 2.163354 3.419875 3.888516 3.408767 2.481616 12 H 3.419298 2.162901 1.089377 2.155394 4.304724 13 H 3.891466 3.411521 2.157081 1.088393 2.486967 14 C 2.523736 1.499569 2.512170 3.797212 5.390855 15 C 1.484963 2.492175 3.780432 4.287192 4.671613 16 H 2.985069 2.163627 3.125011 4.358114 5.886503 17 H 3.433737 2.181665 2.668029 4.050208 5.902510 18 H 2.155490 2.891006 4.203966 4.824431 5.312517 19 H 2.166972 3.428454 4.589096 4.832790 4.729434 11 12 13 14 15 11 H 0.000000 12 H 4.977790 0.000000 13 H 4.305905 2.480705 0.000000 14 C 4.684773 2.718382 4.667960 0.000000 15 C 2.738870 4.653096 5.375457 2.883916 0.000000 16 H 5.074659 3.283854 5.211801 1.110215 3.142697 17 H 5.546778 2.436970 4.737221 1.109762 3.932303 18 H 3.426740 4.982897 5.895145 2.973403 1.104912 19 H 2.415940 5.547502 5.901773 3.974750 1.103422 16 17 18 19 16 H 0.000000 17 H 1.810574 0.000000 18 H 2.823617 4.078524 0.000000 19 H 4.231098 5.001850 1.768337 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9394277 0.8020170 0.6694022 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9554658738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000459 -0.000194 -0.000364 Rot= 1.000000 0.000240 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.768786402643E-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=9.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000236092 -0.000014422 0.000160330 2 8 -0.000002281 0.000093477 0.000541188 3 8 0.000328459 0.000410151 -0.000140628 4 6 -0.000207521 0.000096745 0.000279064 5 6 -0.000146549 0.000052987 0.000113173 6 6 -0.000060145 -0.000105008 -0.000128682 7 6 0.000025597 -0.000107618 -0.000204978 8 6 -0.000060274 -0.000104577 -0.000110040 9 6 -0.000120866 0.000057062 0.000146927 10 1 -0.000006817 0.000033570 0.000043459 11 1 -0.000014273 0.000012334 0.000016305 12 1 -0.000001889 -0.000016875 -0.000015595 13 1 -0.000007754 0.000010337 0.000023030 14 6 0.000071621 -0.000032965 -0.000352565 15 6 -0.000044614 -0.000197653 -0.000168967 16 1 -0.000020702 -0.000023701 -0.000163730 17 1 0.000048281 -0.000116775 0.000013705 18 1 -0.000010103 -0.000039848 -0.000016898 19 1 -0.000006263 -0.000007223 -0.000035098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541188 RMS 0.000148113 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 = 0.087342214 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 = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 10.62484 # 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 16 0 2.069644 -0.290307 -0.006685 2 8 0 1.683912 1.334400 -0.118818 3 8 0 1.769903 -1.034437 -1.224351 4 6 0 -2.784711 -1.086393 0.019528 5 6 0 -1.562478 -1.396649 0.617810 6 6 0 -0.530765 -0.445563 0.645318 7 6 0 -0.731273 0.820524 0.060539 8 6 0 -1.961455 1.120534 -0.540736 9 6 0 -2.986110 0.172390 -0.558134 10 1 0 -3.581697 -1.828474 -0.003334 11 1 0 -1.406334 -2.380918 1.055131 12 1 0 -2.118561 2.094306 -1.003225 13 1 0 -3.938576 0.409288 -1.028540 14 6 0 0.358757 1.850409 0.079758 15 6 0 0.795452 -0.765177 1.232058 16 1 0 0.397241 2.372384 1.059082 17 1 0 0.249700 2.600105 -0.731385 18 1 0 0.977668 -0.200416 2.164308 19 1 0 0.903939 -1.833011 1.488412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.673630 0.000000 3 O 1.458178 2.615528 0.000000 4 C 4.919269 5.084090 4.721700 0.000000 5 C 3.847895 4.305845 3.824855 1.395727 0.000000 6 C 2.685394 2.942273 3.022501 2.425397 1.403479 7 C 3.013902 2.475754 3.368636 2.802610 2.432552 8 C 4.304120 3.675929 4.362828 2.421193 2.799576 9 C 5.106743 4.832429 4.951761 1.399567 2.423108 10 H 5.856930 6.143594 5.546260 1.089216 2.156279 11 H 4.192914 4.973064 4.134916 2.155966 1.088308 12 H 4.921436 3.977239 4.995807 3.406850 3.888926 13 H 6.134520 5.770251 5.891470 2.160304 3.408478 14 C 2.741765 1.435874 3.466176 4.302305 3.811041 15 C 1.839444 2.649991 2.656314 3.793544 2.517119 16 H 3.320048 2.029872 4.324893 4.813381 4.270929 17 H 3.491685 2.008534 3.970381 4.833403 4.591117 18 H 2.431810 2.840265 3.578580 4.420468 3.205460 19 H 2.444201 3.636488 2.957482 4.039950 2.651711 6 7 8 9 10 6 C 0.000000 7 C 1.408952 0.000000 8 C 2.430280 1.401744 0.000000 9 C 2.803369 2.426339 1.396137 0.000000 10 H 3.411946 3.891810 3.407438 2.160088 0.000000 11 H 2.163369 3.419671 3.887816 3.408473 2.481481 12 H 3.419024 2.163026 1.089408 2.155113 4.304504 13 H 3.891754 3.412038 2.157042 1.088392 2.487164 14 C 2.526380 1.499733 2.510202 3.796154 5.391499 15 C 1.485015 2.493551 3.781434 4.287659 4.670784 16 H 2.995534 2.163077 3.112876 4.347692 5.882847 17 H 3.432277 2.180907 2.667336 4.048985 5.901014 18 H 2.154715 2.896315 4.207210 4.823091 5.304437 19 H 2.166609 3.428409 4.588176 4.831403 4.727183 11 12 13 14 15 11 H 0.000000 12 H 4.977120 0.000000 13 H 4.305715 2.480400 0.000000 14 C 4.687326 2.714671 4.666072 0.000000 15 C 2.736747 4.654525 5.375936 2.891330 0.000000 16 H 5.083973 3.264919 5.197233 1.110412 3.167457 17 H 5.544787 2.436881 4.735994 1.109905 3.934218 18 H 3.415894 4.988551 5.893681 2.989027 1.105100 19 H 2.413565 5.546853 5.900246 3.981095 1.103520 16 17 18 19 16 H 0.000000 17 H 1.810911 0.000000 18 H 2.859671 4.093640 0.000000 19 H 4.257513 5.000804 1.768513 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9450682 0.7993398 0.6675050 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8658810333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000441 -0.000199 -0.000399 Rot= 1.000000 0.000248 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.769563123316E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000192367 -0.000016990 0.000131878 2 8 -0.000050781 0.000093880 0.000473040 3 8 0.000271852 0.000354273 -0.000108214 4 6 -0.000166866 0.000081011 0.000231021 5 6 -0.000117597 0.000047280 0.000091198 6 6 -0.000050912 -0.000089606 -0.000106769 7 6 0.000023989 -0.000083493 -0.000168235 8 6 -0.000054659 -0.000087933 -0.000084192 9 6 -0.000097172 0.000052044 0.000126547 10 1 -0.000003223 0.000029237 0.000035627 11 1 -0.000011095 0.000010838 0.000012970 12 1 -0.000002274 -0.000014212 -0.000011913 13 1 -0.000005305 0.000009115 0.000020030 14 6 0.000084684 -0.000020775 -0.000313887 15 6 -0.000036452 -0.000168908 -0.000142859 16 1 -0.000012943 -0.000034373 -0.000170078 17 1 0.000050261 -0.000122038 0.000031599 18 1 -0.000008686 -0.000035827 -0.000016745 19 1 -0.000005187 -0.000003523 -0.000031017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473040 RMS 0.000127603 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 = 0.111104749 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 10.89068 # 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 16 0 2.072999 -0.290266 -0.003894 2 8 0 1.688060 1.334860 -0.104184 3 8 0 1.778358 -1.023696 -1.229361 4 6 0 -2.792160 -1.083041 0.029374 5 6 0 -1.567852 -1.395550 0.621946 6 6 0 -0.531971 -0.448473 0.640692 7 6 0 -0.730710 0.816268 0.052906 8 6 0 -1.962861 1.117944 -0.544185 9 6 0 -2.991395 0.174077 -0.552697 10 1 0 -3.592377 -1.821803 0.014366 11 1 0 -1.413306 -2.378638 1.062529 12 1 0 -2.118612 2.090467 -1.009819 13 1 0 -3.945289 0.412965 -1.019186 14 6 0 0.358019 1.847887 0.065376 15 6 0 0.793892 -0.772657 1.225870 16 1 0 0.383035 2.388392 1.035260 17 1 0 0.255732 2.581814 -0.761128 18 1 0 0.974190 -0.214414 2.162627 19 1 0 0.900940 -1.842394 1.475214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.673102 0.000000 3 O 1.458254 2.614758 0.000000 4 C 4.929439 5.092784 4.741052 0.000000 5 C 3.856050 4.310842 3.842230 1.395613 0.000000 6 C 2.688194 2.943408 3.027474 2.425870 1.403694 7 C 3.014702 2.478722 3.365278 2.803124 2.432437 8 C 4.308496 3.683732 4.364952 2.420958 2.798847 9 C 5.115162 4.842095 4.964179 1.399588 2.422806 10 H 5.868766 6.153177 5.570334 1.089193 2.156281 11 H 4.201533 4.976922 4.156362 2.155741 1.088329 12 H 4.924366 3.985206 4.993254 3.406573 3.888226 13 H 6.143707 5.781153 5.904938 2.160374 3.408262 14 C 2.741834 1.435603 3.455386 4.302937 3.812956 15 C 1.838786 2.647679 2.657132 3.793114 2.516059 16 H 3.333321 2.027647 4.326405 4.810875 4.277266 17 H 3.482055 2.009486 3.941742 4.831738 4.588875 18 H 2.430421 2.836951 3.578716 4.414825 3.198556 19 H 2.443478 3.634419 2.958861 4.038076 2.650032 6 7 8 9 10 6 C 0.000000 7 C 1.408743 0.000000 8 C 2.430029 1.402042 0.000000 9 C 2.803661 2.426904 1.396008 0.000000 10 H 3.412390 3.892305 3.407258 2.160156 0.000000 11 H 2.163385 3.419459 3.887110 3.408177 2.481342 12 H 3.418747 2.163155 1.089438 2.154823 4.304275 13 H 3.892045 3.412558 2.156998 1.088390 2.487360 14 C 2.529099 1.499909 2.508160 3.795027 5.392110 15 C 1.485073 2.494982 3.782480 4.288124 4.669883 16 H 3.006779 2.162643 3.100309 4.337232 5.879785 17 H 3.430482 2.180108 2.666859 4.047774 5.899251 18 H 2.153971 2.901709 4.210497 4.821803 5.296439 19 H 2.166259 3.428371 4.587257 4.829995 4.724870 11 12 13 14 15 11 H 0.000000 12 H 4.976442 0.000000 13 H 4.305522 2.480090 0.000000 14 C 4.689928 2.710828 4.664090 0.000000 15 C 2.734517 4.656014 5.376413 2.898963 0.000000 16 H 5.094327 3.244896 5.182418 1.110607 3.193332 17 H 5.542336 2.437371 4.734878 1.110053 3.935765 18 H 3.405029 4.994228 5.892268 3.005199 1.105286 19 H 2.411141 5.546213 5.898696 3.987554 1.103617 16 17 18 19 16 H 0.000000 17 H 1.811251 0.000000 18 H 2.897417 4.108944 0.000000 19 H 4.285014 4.999114 1.768678 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9506426 0.7968008 0.6656861 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7820503172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000420 -0.000205 -0.000436 Rot= 1.000000 0.000256 -0.000065 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.770225841868E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000155456 -0.000019111 0.000107603 2 8 -0.000094524 0.000096819 0.000413004 3 8 0.000221870 0.000306863 -0.000081394 4 6 -0.000132832 0.000066958 0.000190285 5 6 -0.000093401 0.000041742 0.000072624 6 6 -0.000042453 -0.000076084 -0.000088181 7 6 0.000023373 -0.000061499 -0.000137532 8 6 -0.000048619 -0.000073526 -0.000062932 9 6 -0.000077376 0.000047243 0.000108655 10 1 -0.000000616 0.000025135 0.000029026 11 1 -0.000008492 0.000009372 0.000010198 12 1 -0.000002459 -0.000011820 -0.000008916 13 1 -0.000003248 0.000007992 0.000017449 14 6 0.000097558 -0.000009111 -0.000278907 15 6 -0.000029586 -0.000143478 -0.000119885 16 1 -0.000005391 -0.000046382 -0.000178147 17 1 0.000052472 -0.000128623 0.000050850 18 1 -0.000007487 -0.000032069 -0.000016502 19 1 -0.000004243 -0.000000420 -0.000027300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413004 RMS 0.000111050 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000091 at pt 112 Maximum DWI gradient std dev = 0.141796303 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 11.15651 # 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 16 0 2.076227 -0.290277 -0.001092 2 8 0 1.691866 1.335228 -0.089252 3 8 0 1.786365 -1.012885 -1.234214 4 6 0 -2.799198 -1.079793 0.038840 5 6 0 -1.572912 -1.394481 0.625857 6 6 0 -0.533080 -0.451285 0.636194 7 6 0 -0.730152 0.812132 0.045521 8 6 0 -1.964333 1.115529 -0.547207 9 6 0 -2.996509 0.175810 -0.547201 10 1 0 -3.602394 -1.815391 0.031240 11 1 0 -1.419818 -2.376454 1.069476 12 1 0 -2.118895 2.086911 -1.015679 13 1 0 -3.951813 0.416680 -1.009764 14 6 0 0.357483 1.845246 0.050300 15 6 0 0.792413 -0.780109 1.219786 16 1 0 0.369057 2.405286 1.009514 17 1 0 0.262448 2.562071 -0.792129 18 1 0 0.970849 -0.228463 2.161014 19 1 0 0.897993 -1.851711 1.462067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.672654 0.000000 3 O 1.458346 2.614097 0.000000 4 C 4.939099 5.100822 4.759468 0.000000 5 C 3.863747 4.315260 3.858785 1.395491 0.000000 6 C 2.690825 2.944195 3.032103 2.426344 1.403914 7 C 3.015500 2.481525 3.361736 2.803636 2.432318 8 C 4.312848 3.691312 4.366906 2.420720 2.798113 9 C 5.123292 4.851271 4.976030 1.399611 2.422500 10 H 5.879945 6.161989 5.593221 1.089168 2.156278 11 H 4.209582 4.980142 4.176831 2.155512 1.088350 12 H 4.927418 3.993143 4.990747 3.406293 3.887522 13 H 6.152599 5.791562 5.917832 2.160445 3.408039 14 C 2.741747 1.435329 3.443921 4.303559 3.814907 15 C 1.838112 2.645231 2.657864 3.792639 2.514948 16 H 3.346910 2.025372 4.327467 4.808932 4.284468 17 H 3.471515 2.010576 3.911275 4.829840 4.586233 18 H 2.429070 2.833494 3.578821 4.409268 3.191712 19 H 2.442774 3.632272 2.960197 4.036168 2.648335 6 7 8 9 10 6 C 0.000000 7 C 1.408529 0.000000 8 C 2.429780 1.402348 0.000000 9 C 2.803953 2.427468 1.395872 0.000000 10 H 3.412835 3.892796 3.407072 2.160225 0.000000 11 H 2.163403 3.419240 3.886400 3.407880 2.481202 12 H 3.418469 2.163288 1.089467 2.154527 4.304042 13 H 3.892336 3.413079 2.156948 1.088388 2.487554 14 C 2.531882 1.500099 2.506059 3.793849 5.392704 15 C 1.485138 2.496464 3.783564 4.288584 4.668916 16 H 3.018811 2.162333 3.087323 4.326773 5.877377 17 H 3.428306 2.179266 2.666650 4.046608 5.897213 18 H 2.153260 2.907156 4.213795 4.820560 5.288557 19 H 2.165924 3.428340 4.586350 4.828576 4.722507 11 12 13 14 15 11 H 0.000000 12 H 4.975762 0.000000 13 H 4.305326 2.479778 0.000000 14 C 4.692576 2.706873 4.662035 0.000000 15 C 2.732193 4.657555 5.376884 2.906776 0.000000 16 H 5.105753 3.223767 5.167394 1.110797 3.220277 17 H 5.539370 2.438554 4.733927 1.110206 3.936855 18 H 3.394203 4.999885 5.890895 3.021853 1.105470 19 H 2.408678 5.545591 5.897132 3.994086 1.103711 16 17 18 19 16 H 0.000000 17 H 1.811592 0.000000 18 H 2.936790 4.124313 0.000000 19 H 4.313537 4.996677 1.768833 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9561440 0.7944111 0.6639574 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7048488855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000397 -0.000211 -0.000473 Rot= 1.000000 0.000266 -0.000064 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.770792854443E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.30D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000125535 -0.000020380 0.000087526 2 8 -0.000133489 0.000101659 0.000360770 3 8 0.000180121 0.000267877 -0.000060108 4 6 -0.000105430 0.000055080 0.000157125 5 6 -0.000074225 0.000036697 0.000057825 6 6 -0.000035034 -0.000064546 -0.000072892 7 6 0.000023684 -0.000041992 -0.000112660 8 6 -0.000042555 -0.000061496 -0.000046277 9 6 -0.000061348 0.000042945 0.000093251 10 1 0.000001095 0.000021439 0.000023674 11 1 -0.000006473 0.000008047 0.000008015 12 1 -0.000002453 -0.000009768 -0.000006592 13 1 -0.000001594 0.000006986 0.000015250 14 6 0.000109571 0.000001638 -0.000247849 15 6 -0.000024029 -0.000122064 -0.000100546 16 1 0.000001917 -0.000059501 -0.000187284 17 1 0.000054669 -0.000135945 0.000071036 18 1 -0.000006516 -0.000028732 -0.000016221 19 1 -0.000003442 0.000002057 -0.000024043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360770 RMS 0.000098610 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 = 0.179150078 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 11.42235 # 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 16 0 2.079325 -0.290337 0.001717 2 8 0 1.695307 1.335514 -0.074058 3 8 0 1.793888 -1.001986 -1.238917 4 6 0 -2.805825 -1.076657 0.047916 5 6 0 -1.577662 -1.393447 0.629553 6 6 0 -0.534093 -0.454000 0.631839 7 6 0 -0.729593 0.808121 0.038394 8 6 0 -1.965846 1.113294 -0.549817 9 6 0 -3.001433 0.177581 -0.541669 10 1 0 -3.611761 -1.809255 0.047277 11 1 0 -1.425887 -2.374372 1.075991 12 1 0 -2.119370 2.083643 -1.020828 13 1 0 -3.958124 0.420421 -1.000316 14 6 0 0.357180 1.842446 0.034571 15 6 0 0.791016 -0.787511 1.213828 16 1 0 0.355395 2.422937 0.981832 17 1 0 0.269887 2.540822 -0.824235 18 1 0 0.967646 -0.242511 2.159472 19 1 0 0.895109 -1.860930 1.449021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.672305 0.000000 3 O 1.458455 2.613527 0.000000 4 C 4.948244 5.108193 4.776910 0.000000 5 C 3.870992 4.319100 3.874502 1.395364 0.000000 6 C 2.693286 2.944635 3.036365 2.426815 1.404137 7 C 3.016284 2.484135 3.357970 2.804143 2.432199 8 C 4.317148 3.698617 4.368622 2.420483 2.797382 9 C 5.131112 4.859921 4.987247 1.399639 2.422192 10 H 5.890471 6.170030 5.614893 1.089143 2.156270 11 H 4.217081 4.982742 4.196330 2.155279 1.088373 12 H 4.930559 4.000979 4.988212 3.406015 3.886819 13 H 6.161171 5.801433 5.930076 2.160515 3.407812 14 C 2.741464 1.435048 3.431719 4.304178 3.816886 15 C 1.837426 2.642656 2.658516 3.792126 2.513796 16 H 3.360716 2.023056 4.327942 4.807563 4.292504 17 H 3.460017 2.011803 3.878921 4.827713 4.583166 18 H 2.427761 2.829896 3.578900 4.403811 3.184949 19 H 2.442093 3.630061 2.961520 4.034240 2.646633 6 7 8 9 10 6 C 0.000000 7 C 1.408313 0.000000 8 C 2.429534 1.402656 0.000000 9 C 2.804243 2.428026 1.395731 0.000000 10 H 3.413279 3.893280 3.406883 2.160296 0.000000 11 H 2.163422 3.419019 3.885694 3.407584 2.481059 12 H 3.418193 2.163421 1.089495 2.154229 4.303806 13 H 3.892624 3.413597 2.156894 1.088386 2.487745 14 C 2.534711 1.500306 2.503921 3.792639 5.393291 15 C 1.485213 2.497987 3.784678 4.289038 4.667896 16 H 3.031575 2.162152 3.073966 4.316360 5.875642 17 H 3.425711 2.178381 2.666767 4.045527 5.894905 18 H 2.152583 2.912631 4.217087 4.819360 5.280817 19 H 2.165608 3.428317 4.585458 4.827154 4.720110 11 12 13 14 15 11 H 0.000000 12 H 4.975085 0.000000 13 H 4.305129 2.479465 0.000000 14 C 4.695257 2.702840 4.659935 0.000000 15 C 2.729796 4.659138 5.377347 2.914711 0.000000 16 H 5.118202 3.201598 5.152225 1.110979 3.248163 17 H 5.535850 2.440535 4.733200 1.110359 3.937395 18 H 3.383454 5.005494 5.889562 3.038901 1.105652 19 H 2.406200 5.544989 5.895565 4.000629 1.103802 16 17 18 19 16 H 0.000000 17 H 1.811929 0.000000 18 H 2.977633 4.139604 0.000000 19 H 4.342933 4.993397 1.768978 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9615697 0.7921736 0.6623258 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6347801377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000372 -0.000219 -0.000509 Rot= 1.000000 0.000275 -0.000064 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) = -0.771282507620E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.05D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000102365 -0.000020846 0.000071601 2 8 -0.000167290 0.000107471 0.000316117 3 8 0.000147496 0.000237141 -0.000043703 4 6 -0.000084484 0.000045753 0.000131258 5 6 -0.000059678 0.000032433 0.000046707 6 6 -0.000028874 -0.000055236 -0.000060778 7 6 0.000024550 -0.000025187 -0.000093474 8 6 -0.000036752 -0.000051732 -0.000033737 9 6 -0.000048997 0.000039192 0.000080570 10 1 0.000002074 0.000018297 0.000019521 11 1 -0.000004994 0.000006927 0.000006386 12 1 -0.000002310 -0.000008091 -0.000004860 13 1 -0.000000357 0.000006130 0.000013429 14 6 0.000120069 0.000011107 -0.000221330 15 6 -0.000019712 -0.000104980 -0.000085150 16 1 0.000008886 -0.000073215 -0.000196522 17 1 0.000056567 -0.000143164 0.000091303 18 1 -0.000005759 -0.000025940 -0.000015956 19 1 -0.000002801 0.000003940 -0.000021383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316117 RMS 0.000090095 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 = 0.000000133 at pt 23 Maximum DWI gradient std dev = 0.221052531 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 11.68818 # 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 16 0 2.082301 -0.290435 0.004534 2 8 0 1.698347 1.335730 -0.058676 3 8 0 1.800957 -0.990990 -1.243477 4 6 0 -2.812070 -1.073625 0.056624 5 6 0 -1.582131 -1.392446 0.633059 6 6 0 -0.535020 -0.456626 0.627630 7 6 0 -0.729032 0.804229 0.031528 8 6 0 -1.967377 1.111235 -0.552044 9 6 0 -3.006162 0.179391 -0.536124 10 1 0 -3.620532 -1.803374 0.062521 11 1 0 -1.431563 -2.372385 1.082119 12 1 0 -2.119991 2.080657 -1.025319 13 1 0 -3.964207 0.424186 -0.990883 14 6 0 0.357127 1.839446 0.018267 15 6 0 0.789700 -0.794859 1.207994 16 1 0 0.342140 2.441135 0.952291 17 1 0 0.278053 2.518076 -0.857198 18 1 0 0.964572 -0.256548 2.157998 19 1 0 0.892297 -1.870045 1.436078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.672073 0.000000 3 O 1.458583 2.613026 0.000000 4 C 4.956912 5.114895 4.793445 0.000000 5 C 3.877826 4.322381 3.889452 1.395233 0.000000 6 C 2.695596 2.944738 3.040291 2.427281 1.404361 7 C 3.017054 2.486523 3.353997 2.804642 2.432077 8 C 4.321383 3.705582 4.370100 2.420247 2.796659 9 C 5.138629 4.868006 4.997853 1.399668 2.421885 10 H 5.900395 6.177308 5.635437 1.089119 2.156259 11 H 4.224091 4.984763 4.214954 2.155046 1.088396 12 H 4.933755 4.008618 4.985624 3.405741 3.886124 13 H 6.169425 5.810718 5.941687 2.160585 3.407584 14 C 2.740950 1.434755 3.418773 4.304795 3.818876 15 C 1.836730 2.639981 2.659100 3.791585 2.512617 16 H 3.374593 2.020711 4.327704 4.806745 4.301288 17 H 3.447554 2.013161 3.844736 4.825376 4.579666 18 H 2.426494 2.826202 3.578963 4.398456 3.178270 19 H 2.441433 3.627809 2.962839 4.032309 2.644945 6 7 8 9 10 6 C 0.000000 7 C 1.408096 0.000000 8 C 2.429293 1.402964 0.000000 9 C 2.804529 2.428574 1.395586 0.000000 10 H 3.413717 3.893755 3.406694 2.160367 0.000000 11 H 2.163442 3.418796 3.884996 3.407292 2.480915 12 H 3.417920 2.163553 1.089523 2.153932 4.303571 13 H 3.892909 3.414106 2.156837 1.088385 2.487931 14 C 2.537557 1.500530 2.501772 3.791417 5.393873 15 C 1.485297 2.499540 3.785816 4.289485 4.666836 16 H 3.044969 2.162100 3.060315 4.306041 5.874549 17 H 3.422668 2.177459 2.667260 4.044577 5.892350 18 H 2.151938 2.918119 4.220365 4.818202 5.273222 19 H 2.165311 3.428295 4.584582 4.825738 4.717703 11 12 13 14 15 11 H 0.000000 12 H 4.974416 0.000000 13 H 4.304932 2.479156 0.000000 14 C 4.697947 2.698772 4.657818 0.000000 15 C 2.727351 4.660749 5.377803 2.922692 0.000000 16 H 5.131555 3.178518 5.136987 1.111150 3.276790 17 H 5.531758 2.443402 4.732760 1.110510 3.937301 18 H 3.372794 5.011045 5.888269 3.056244 1.105834 19 H 2.403738 5.544402 5.894002 4.007108 1.103890 16 17 18 19 16 H 0.000000 17 H 1.812258 0.000000 18 H 3.019709 4.154667 0.000000 19 H 4.372985 4.989190 1.769114 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9669255 0.7900800 0.6607904 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5718167401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000346 -0.000229 -0.000542 Rot= 1.000000 0.000284 -0.000063 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.771712514335E-01 A.U. after 15 cycles NFock= 14 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=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000085418 -0.000020626 0.000059829 2 8 -0.000195394 0.000113261 0.000278829 3 8 0.000123974 0.000214119 -0.000031413 4 6 -0.000069300 0.000038922 0.000112101 5 6 -0.000049257 0.000029028 0.000038748 6 6 -0.000024007 -0.000048105 -0.000051704 7 6 0.000025682 -0.000011297 -0.000079551 8 6 -0.000031699 -0.000044043 -0.000024569 9 6 -0.000040068 0.000036248 0.000070812 10 1 0.000002515 0.000015777 0.000016454 11 1 -0.000003974 0.000006033 0.000005224 12 1 -0.000002097 -0.000006771 -0.000003609 13 1 0.000000489 0.000005456 0.000012009 14 6 0.000128487 0.000018905 -0.000200049 15 6 -0.000016517 -0.000092238 -0.000073670 16 1 0.000015373 -0.000086808 -0.000204850 17 1 0.000057907 -0.000149428 0.000110579 18 1 -0.000005211 -0.000023775 -0.000015797 19 1 -0.000002323 0.000005341 -0.000019374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278829 RMS 0.000084905 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000147 at pt 25 Maximum DWI gradient std dev = 0.263543084 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 11.95402 # 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 16 0 2.085178 -0.290553 0.007366 2 8 0 1.700949 1.335884 -0.043208 3 8 0 1.807680 -0.979903 -1.247891 4 6 0 -2.817987 -1.070668 0.065002 5 6 0 -1.586365 -1.391474 0.636402 6 6 0 -0.535878 -0.459182 0.623554 7 6 0 -0.728478 0.800446 0.024913 8 6 0 -1.968915 1.109351 -0.553922 9 6 0 -3.010713 0.181252 -0.530572 10 1 0 -3.628792 -1.797700 0.077060 11 1 0 -1.436917 -2.370485 1.087910 12 1 0 -2.120718 2.077944 -1.029213 13 1 0 -3.970075 0.427994 -0.981481 14 6 0 0.357326 1.836200 0.001489 15 6 0 0.788455 -0.802163 1.202258 16 1 0 0.329380 2.459626 0.921035 17 1 0 0.286915 2.493897 -0.890717 18 1 0 0.961605 -0.270600 2.156578 19 1 0 0.889555 -1.879070 1.423189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.671971 0.000000 3 O 1.458726 2.612570 0.000000 4 C 4.965172 5.120937 4.809233 0.000000 5 C 3.884320 4.325134 3.903779 1.395102 0.000000 6 C 2.697788 2.944526 3.043965 2.427739 1.404584 7 C 3.017822 2.488665 3.349892 2.805125 2.431954 8 C 4.325557 3.712149 4.371412 2.420016 2.795951 9 C 5.145880 4.875496 5.007967 1.399698 2.421582 10 H 5.909806 6.183847 5.655044 1.089094 2.156245 11 H 4.230703 4.986262 4.232859 2.154813 1.088420 12 H 4.936986 4.015968 4.983027 3.405473 3.885443 13 H 6.177396 5.819376 5.952781 2.160653 3.407357 14 C 2.740180 1.434446 3.405131 4.305408 3.820855 15 C 1.836029 2.637248 2.659632 3.791025 2.511423 16 H 3.388377 2.018356 4.326658 4.806422 4.310692 17 H 3.434162 2.014637 3.808883 4.822857 4.575738 18 H 2.425268 2.822495 3.579017 4.393190 3.171662 19 H 2.440790 3.625550 2.964140 4.030392 2.643287 6 7 8 9 10 6 C 0.000000 7 C 1.407881 0.000000 8 C 2.429062 1.403266 0.000000 9 C 2.804812 2.429107 1.395441 0.000000 10 H 3.414148 3.894215 3.406506 2.160438 0.000000 11 H 2.163464 3.418575 3.884314 3.407004 2.480770 12 H 3.417655 2.163681 1.089549 2.153642 4.303341 13 H 3.893190 3.414601 2.156779 1.088383 2.488111 14 C 2.540386 1.500769 2.499638 3.790202 5.394450 15 C 1.485392 2.501116 3.786969 4.289927 4.665751 16 H 3.058857 2.162169 3.046457 4.295855 5.874032 17 H 3.419164 2.176506 2.668177 4.043808 5.889581 18 H 2.151321 2.923613 4.223626 4.817079 5.265755 19 H 2.165030 3.428267 4.583719 4.824334 4.715310 11 12 13 14 15 11 H 0.000000 12 H 4.973763 0.000000 13 H 4.304736 2.478857 0.000000 14 C 4.700619 2.694716 4.655714 0.000000 15 C 2.724883 4.662377 5.378253 2.930644 0.000000 16 H 5.145641 3.154700 5.121758 1.111308 3.305919 17 H 5.527095 2.447222 4.732669 1.110656 3.936508 18 H 3.362213 5.016537 5.887012 3.073787 1.106014 19 H 2.401327 5.543824 5.892452 4.013444 1.103975 16 17 18 19 16 H 0.000000 17 H 1.812574 0.000000 18 H 3.062745 4.169372 0.000000 19 H 4.403435 4.983992 1.769244 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9722277 0.7881126 0.6593414 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5153768086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000321 -0.000240 -0.000570 Rot= 1.000000 0.000290 -0.000062 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.772099302618E-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=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000073890 -0.000019878 0.000052119 2 8 -0.000217579 0.000118204 0.000248622 3 8 0.000108736 0.000198028 -0.000022460 4 6 -0.000058939 0.000034311 0.000098786 5 6 -0.000042298 0.000026453 0.000033258 6 6 -0.000020353 -0.000042986 -0.000045398 7 6 0.000026787 -0.000000337 -0.000070302 8 6 -0.000027703 -0.000038131 -0.000017906 9 6 -0.000034161 0.000034301 0.000064023 10 1 0.000002600 0.000013868 0.000014314 11 1 -0.000003319 0.000005345 0.000004424 12 1 -0.000001878 -0.000005759 -0.000002714 13 1 0.000001011 0.000004978 0.000011005 14 6 0.000134564 0.000024724 -0.000184527 15 6 -0.000014269 -0.000083547 -0.000065806 16 1 0.000021238 -0.000099581 -0.000211502 17 1 0.000058532 -0.000154114 0.000127897 18 1 -0.000004862 -0.000022272 -0.000015827 19 1 -0.000001997 0.000006392 -0.000018008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248622 RMS 0.000082177 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 = 0.301950939 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 12.21986 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001393 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.028381 -0.271038 -0.276317 2 8 0 1.741276 1.136387 -0.436594 3 8 0 1.777093 -1.375250 -1.140135 4 6 0 -2.556841 -1.162521 -0.211520 5 6 0 -1.470350 -1.393597 0.560469 6 6 0 -0.531268 -0.326263 0.904075 7 6 0 -0.805602 1.011696 0.374862 8 6 0 -1.979506 1.183452 -0.479168 9 6 0 -2.820076 0.158995 -0.748072 10 1 0 -3.261377 -1.956963 -0.457961 11 1 0 -1.257002 -2.385566 0.957808 12 1 0 -2.153176 2.181581 -0.882432 13 1 0 -3.702703 0.287300 -1.370978 14 6 0 0.071384 2.039782 0.556869 15 6 0 0.625371 -0.611460 1.579816 16 1 0 0.847932 2.050648 1.313871 17 1 0 -0.005694 2.972255 0.011490 18 1 0 1.205364 0.140151 2.102431 19 1 0 0.860171 -1.617270 1.903852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445325 0.000000 3 O 1.424293 2.608557 0.000000 4 C 4.671531 4.879493 4.437405 0.000000 5 C 3.768484 4.208265 3.665825 1.352711 0.000000 6 C 2.819251 3.016819 3.256946 2.459030 1.462581 7 C 3.178191 2.675929 3.829234 2.852701 2.502354 8 C 4.268472 3.721324 4.593024 2.430749 2.825114 9 C 4.890299 4.675280 4.862262 1.450374 2.438151 10 H 5.554897 5.881820 5.117610 1.090065 2.135967 11 H 4.097320 4.830961 3.824635 2.133718 1.089678 12 H 4.885502 4.056840 5.307020 3.434543 3.915368 13 H 5.861344 5.588464 5.731102 2.181587 3.396955 14 C 3.140689 2.142809 4.177524 4.213400 3.763649 15 C 2.351501 2.892426 3.050897 3.693106 2.458222 16 H 3.051620 2.167502 4.315351 4.923795 4.219582 17 H 3.839173 2.573537 4.837909 4.863585 4.637592 18 H 2.550465 2.779629 3.624575 4.604945 3.448112 19 H 2.816059 3.719766 3.188287 4.044449 2.699265 6 7 8 9 10 6 C 0.000000 7 C 1.464739 0.000000 8 C 2.507987 1.461821 0.000000 9 C 2.864212 2.458899 1.352176 0.000000 10 H 3.459454 3.941746 3.392027 2.180869 0.000000 11 H 2.184103 3.476346 3.914691 3.439189 2.491109 12 H 3.480155 2.182974 1.090433 2.133931 4.305326 13 H 3.950991 3.459177 2.137246 1.087890 2.462740 14 C 2.466154 1.363522 2.452106 3.687922 5.301995 15 C 1.369590 2.476738 3.774455 4.228921 4.590177 16 H 2.778458 2.166872 3.458529 4.613485 6.007225 17 H 3.457334 2.148414 2.708596 4.051186 5.925964 18 H 2.160900 2.790711 4.230429 4.932534 5.559251 19 H 2.145309 3.467573 4.646137 4.871553 4.762426 11 12 13 14 15 11 H 0.000000 12 H 5.004842 0.000000 13 H 4.306845 2.495599 0.000000 14 C 4.637788 2.653367 4.586014 0.000000 15 C 2.660390 4.645865 5.314808 2.895239 0.000000 16 H 4.923162 3.721228 5.570107 1.084526 2.684601 17 H 5.582790 2.456814 4.773686 1.082998 3.962437 18 H 3.708458 4.935244 6.014595 2.698754 1.083715 19 H 2.442887 5.592396 5.930574 3.976252 1.082489 16 17 18 19 16 H 0.000000 17 H 1.809485 0.000000 18 H 2.097518 3.722836 0.000000 19 H 3.715084 5.039295 1.801977 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6487627 0.8074690 0.6868626 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7049737094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= 0.012957 0.005891 0.008302 Rot= 0.999984 -0.005557 -0.000725 0.000337 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) = -0.553150653377E-02 A.U. after 18 cycles NFock= 17 Conv=0.83D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.52D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.13D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.01D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001143371 -0.000619535 -0.001527717 2 8 0.001650034 -0.000035164 -0.000831056 3 8 0.000205830 -0.000367882 -0.000120388 4 6 -0.000055417 -0.000007388 -0.000118811 5 6 0.000071237 -0.000030973 0.000019899 6 6 -0.000372011 0.000125218 0.000055933 7 6 -0.000508613 -0.000047936 0.000183334 8 6 -0.000102800 0.000096316 0.000057919 9 6 -0.000070594 -0.000158098 -0.000078577 10 1 0.000004600 -0.000004359 -0.000012378 11 1 0.000000518 -0.000007300 -0.000007901 12 1 -0.000020161 -0.000000701 -0.000010188 13 1 0.000005438 -0.000016762 -0.000018688 14 6 -0.000810815 0.000858496 0.000955824 15 6 -0.000594849 0.000099307 0.001215634 16 1 -0.000153366 0.000059166 -0.000099790 17 1 -0.000226341 0.000100147 0.000209155 18 1 -0.000077123 -0.000055850 -0.000001831 19 1 -0.000088938 0.000013297 0.000129626 ------------------------------------------------------------------- Cartesian Forces: Max 0.001650034 RMS 0.000468171 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 = 0.000005421 at pt 16 Maximum DWI gradient std dev = 0.104555904 at pt 14 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 0.26577 # 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 16 0 2.033535 -0.272315 -0.283592 2 8 0 1.757437 1.132573 -0.443877 3 8 0 1.779041 -1.378670 -1.141354 4 6 0 -2.556491 -1.163779 -0.212225 5 6 0 -1.471009 -1.394362 0.559737 6 6 0 -0.532320 -0.325932 0.907227 7 6 0 -0.808308 1.015223 0.377551 8 6 0 -1.982617 1.183810 -0.479228 9 6 0 -2.820517 0.158712 -0.749248 10 1 0 -3.260691 -1.958056 -0.459938 11 1 0 -1.256774 -2.386365 0.956677 12 1 0 -2.156568 2.181747 -0.882961 13 1 0 -3.702393 0.285057 -1.373730 14 6 0 0.055601 2.048243 0.568412 15 6 0 0.614075 -0.610168 1.593700 16 1 0 0.847954 2.052241 1.308249 17 1 0 -0.030810 2.986236 0.034368 18 1 0 1.204700 0.142727 2.101657 19 1 0 0.850351 -1.614977 1.919040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.440705 0.000000 3 O 1.422864 2.606392 0.000000 4 C 4.676338 4.892532 4.439178 0.000000 5 C 3.775185 4.220842 3.668349 1.351801 0.000000 6 C 2.829229 3.032443 3.263025 2.460168 1.464045 7 C 3.189190 2.696583 3.838251 2.855176 2.505686 8 C 4.276453 3.740572 4.599433 2.431418 2.826333 9 C 4.895349 4.690344 4.865515 1.451581 2.438576 10 H 5.558925 5.893544 5.118488 1.090017 2.135522 11 H 4.102878 4.840449 3.825358 2.133146 1.089738 12 H 4.892712 4.075905 5.313413 3.435458 3.916622 13 H 5.865145 5.602915 5.733071 2.182043 3.396736 14 C 3.165932 2.181611 4.199676 4.213016 3.765919 15 C 2.377653 2.914814 3.070547 3.690574 2.455934 16 H 3.056652 2.177818 4.317247 4.923907 4.221010 17 H 3.870501 2.619659 4.869321 4.864411 4.641102 18 H 2.559032 2.786585 3.627898 4.605168 3.449577 19 H 2.838001 3.735667 3.206917 4.043815 2.699090 6 7 8 9 10 6 C 0.000000 7 C 1.468136 0.000000 8 C 2.510964 1.463384 0.000000 9 C 2.866118 2.460137 1.351226 0.000000 10 H 3.460777 3.944105 3.391926 2.181321 0.000000 11 H 2.184643 3.479556 3.915970 3.439897 2.491171 12 H 3.483018 2.183455 1.090477 2.133396 4.305346 13 H 3.952902 3.460615 2.136707 1.087955 2.462046 14 C 2.469242 1.360109 2.449311 3.684916 5.301484 15 C 1.366110 2.478727 3.776002 4.228121 4.587815 16 H 2.778791 2.164441 3.458522 4.612637 6.007489 17 H 3.461770 2.146432 2.705933 4.048631 5.926424 18 H 2.159524 2.790339 4.231290 4.932575 5.560107 19 H 2.144104 3.470632 4.648720 4.872474 4.762133 11 12 13 14 15 11 H 0.000000 12 H 5.006151 0.000000 13 H 4.306779 2.495568 0.000000 14 C 4.640995 2.649151 4.582931 0.000000 15 C 2.657207 4.648129 5.314034 2.903491 0.000000 16 H 4.924906 3.720931 5.569704 1.084065 2.687862 17 H 5.587351 2.451029 4.770705 1.082820 3.972595 18 H 3.710276 4.935957 6.014826 2.702270 1.083379 19 H 2.441548 5.595345 5.931268 3.984345 1.082272 16 17 18 19 16 H 0.000000 17 H 1.807580 0.000000 18 H 2.098334 3.726354 0.000000 19 H 3.717735 5.049712 1.802342 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6396225 0.8038327 0.6845324 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3110488550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000395 0.000186 0.000271 Rot= 1.000000 -0.000031 0.000032 -0.000054 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) = -0.584667766555E-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=7.43D-05 Max=6.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.49D-06 Max=8.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.62D-07 Max=5.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.25D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001763753 -0.000639375 -0.002434521 2 8 0.002644177 -0.000396871 -0.001223171 3 8 0.000328738 -0.000588491 -0.000201766 4 6 -0.000009246 -0.000095936 -0.000141963 5 6 -0.000001306 -0.000062011 -0.000033986 6 6 -0.000344329 0.000139349 0.000271766 7 6 -0.000531183 0.000217130 0.000314554 8 6 -0.000308182 0.000087421 0.000050031 9 6 -0.000083839 -0.000130127 -0.000137855 10 1 0.000008964 -0.000011005 -0.000022857 11 1 0.000003541 -0.000008966 -0.000014231 12 1 -0.000036167 0.000000394 -0.000007420 13 1 0.000005653 -0.000024835 -0.000028612 14 6 -0.001663838 0.001152463 0.001442351 15 6 -0.001191704 0.000185001 0.001774327 16 1 -0.000110975 0.000058836 -0.000098301 17 1 -0.000286868 0.000113959 0.000297340 18 1 -0.000062234 -0.000021960 0.000003878 19 1 -0.000124954 0.000025021 0.000190434 ------------------------------------------------------------------- Cartesian Forces: Max 0.002644177 RMS 0.000731004 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 = 0.000001799 at pt 14 Maximum DWI gradient std dev = 0.040809356 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 0.53155 # 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 16 0 2.038863 -0.273753 -0.291024 2 8 0 1.773662 1.129163 -0.451003 3 8 0 1.781053 -1.382348 -1.142662 4 6 0 -2.556149 -1.165025 -0.213108 5 6 0 -1.471648 -1.394966 0.559074 6 6 0 -0.533742 -0.325339 0.910370 7 6 0 -0.811367 1.018566 0.380325 8 6 0 -1.985886 1.184182 -0.479053 9 6 0 -2.821061 0.158277 -0.750451 10 1 0 -3.259723 -1.959344 -0.462263 11 1 0 -1.256376 -2.387038 0.955424 12 1 0 -2.160238 2.181907 -0.883234 13 1 0 -3.702069 0.282728 -1.376640 14 6 0 0.040263 2.056392 0.579899 15 6 0 0.602906 -0.608509 1.607518 16 1 0 0.846855 2.054490 1.303671 17 1 0 -0.056076 2.999916 0.057805 18 1 0 1.203128 0.145410 2.101905 19 1 0 0.839717 -1.612221 1.935197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.436697 0.000000 3 O 1.421525 2.605021 0.000000 4 C 4.681300 4.905828 4.441016 0.000000 5 C 3.781993 4.233617 3.670985 1.351030 0.000000 6 C 2.839772 3.048446 3.269631 2.461180 1.465325 7 C 3.200720 2.717667 3.847664 2.857358 2.508596 8 C 4.284802 3.760054 4.606222 2.432015 2.827393 9 C 4.900672 4.705717 4.868965 1.452599 2.438921 10 H 5.562873 5.905418 5.119111 1.089971 2.135150 11 H 4.108309 4.850034 3.825878 2.132649 1.089790 12 H 4.900350 4.095200 5.320244 3.436243 3.917707 13 H 5.869117 5.617552 5.735142 2.182413 3.396531 14 C 3.191000 2.219726 4.221670 4.212807 3.768047 15 C 2.403850 2.937291 3.090363 3.688363 2.453879 16 H 3.063438 2.189539 4.320779 4.924057 4.222396 17 H 3.902225 2.665810 4.901061 4.865233 4.644362 18 H 2.569097 2.794748 3.632527 4.605289 3.450726 19 H 2.861033 3.752517 3.226789 4.043155 2.698763 6 7 8 9 10 6 C 0.000000 7 C 1.471089 0.000000 8 C 2.513537 1.464736 0.000000 9 C 2.867759 2.461224 1.350428 0.000000 10 H 3.461945 3.946182 3.391857 2.181695 0.000000 11 H 2.185139 3.482371 3.917080 3.440476 2.491216 12 H 3.485511 2.183895 1.090513 2.132932 4.305351 13 H 3.954549 3.461870 2.136251 1.088015 2.461431 14 C 2.472112 1.357272 2.446919 3.682370 5.301146 15 C 1.363147 2.480634 3.777481 4.227473 4.585701 16 H 2.779267 2.162270 3.458318 4.611795 6.007776 17 H 3.465884 2.144815 2.703567 4.046398 5.926895 18 H 2.158258 2.790059 4.232044 4.932565 5.560754 19 H 2.143064 3.473434 4.651075 4.873260 4.761692 11 12 13 14 15 11 H 0.000000 12 H 5.007284 0.000000 13 H 4.306691 2.495511 0.000000 14 C 4.643960 2.645510 4.580282 0.000000 15 C 2.654303 4.650294 5.313409 2.911059 0.000000 16 H 4.926666 3.720404 5.569195 1.083716 2.691357 17 H 5.591575 2.445852 4.768020 1.082636 3.982035 18 H 3.711721 4.936660 6.014989 2.705663 1.083088 19 H 2.440062 5.598097 5.931856 3.991827 1.082077 16 17 18 19 16 H 0.000000 17 H 1.805907 0.000000 18 H 2.099689 3.729899 0.000000 19 H 3.720705 5.059531 1.802533 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6304968 0.8001083 0.6821401 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9112119444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000424 0.000194 0.000306 Rot= 1.000000 -0.000033 0.000039 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.627151457940E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.41D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.90D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.03D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002187033 -0.000768523 -0.002999235 2 8 0.003217650 -0.000469236 -0.001404057 3 8 0.000410296 -0.000770209 -0.000268100 4 6 0.000008618 -0.000141018 -0.000188419 5 6 -0.000032939 -0.000057065 -0.000050708 6 6 -0.000400246 0.000183419 0.000371850 7 6 -0.000632015 0.000320375 0.000414796 8 6 -0.000443594 0.000090692 0.000094535 9 6 -0.000110317 -0.000149418 -0.000177159 10 1 0.000014737 -0.000016825 -0.000032559 11 1 0.000005963 -0.000007832 -0.000017077 12 1 -0.000049317 0.000001069 -0.000001925 13 1 0.000006882 -0.000031064 -0.000037423 14 6 -0.002027430 0.001285646 0.001701827 15 6 -0.001488422 0.000302147 0.002081958 16 1 -0.000110643 0.000065129 -0.000082195 17 1 -0.000332648 0.000126451 0.000345931 18 1 -0.000070828 -0.000003696 0.000018555 19 1 -0.000152780 0.000039960 0.000229407 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217650 RMS 0.000886111 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 = 0.000001231 at pt 14 Maximum DWI gradient std dev = 0.022710628 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 0.79735 # 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 16 0 2.044405 -0.275401 -0.298651 2 8 0 1.790060 1.126182 -0.457832 3 8 0 1.783154 -1.386344 -1.144093 4 6 0 -2.555796 -1.166302 -0.214246 5 6 0 -1.472291 -1.395391 0.558483 6 6 0 -0.535612 -0.324436 0.913524 7 6 0 -0.814917 1.021770 0.383298 8 6 0 -1.989459 1.184586 -0.478508 9 6 0 -2.821741 0.157654 -0.751709 10 1 0 -3.258395 -1.960904 -0.465055 11 1 0 -1.255838 -2.387532 0.954140 12 1 0 -2.164430 2.182112 -0.882991 13 1 0 -3.701720 0.280255 -1.379802 14 6 0 0.025464 2.064136 0.591251 15 6 0 0.591884 -0.606276 1.621166 16 1 0 0.844531 2.057297 1.300370 17 1 0 -0.081253 3.013057 0.081426 18 1 0 1.200488 0.148514 2.103182 19 1 0 0.828494 -1.608776 1.952074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.433341 0.000000 3 O 1.420288 2.604570 0.000000 4 C 4.686436 4.919480 4.442918 0.000000 5 C 3.788959 4.246665 3.673795 1.350398 0.000000 6 C 2.851010 3.064908 3.276906 2.462062 1.466413 7 C 3.213010 2.739399 3.857707 2.859261 2.511075 8 C 4.293713 3.780027 4.613599 2.432538 2.828267 9 C 4.906341 4.721560 4.872674 1.453428 2.439173 10 H 5.566713 5.917521 5.119417 1.089928 2.134854 11 H 4.113659 4.859769 3.826282 2.132233 1.089835 12 H 4.908678 4.115063 5.327802 3.436897 3.918600 13 H 5.873296 5.632519 5.737330 2.182702 3.396335 14 C 3.215818 2.257019 4.243430 4.212773 3.769969 15 C 2.430019 2.959606 3.110351 3.686496 2.452104 16 H 3.072140 2.202787 4.326091 4.924213 4.223637 17 H 3.934061 2.711625 4.932812 4.865987 4.647256 18 H 2.580834 2.803966 3.638692 4.605310 3.451592 19 H 2.884804 3.769915 3.247630 4.042541 2.698377 6 7 8 9 10 6 C 0.000000 7 C 1.473574 0.000000 8 C 2.515665 1.465867 0.000000 9 C 2.869111 2.462169 1.349785 0.000000 10 H 3.462955 3.947990 3.391826 2.182000 0.000000 11 H 2.185576 3.484769 3.917998 3.440922 2.491257 12 H 3.487592 2.184277 1.090541 2.132539 4.305346 13 H 3.955912 3.462946 2.135880 1.088069 2.460913 14 C 2.474659 1.354995 2.444976 3.680325 5.300986 15 C 1.360675 2.482325 3.778776 4.226932 4.583883 16 H 2.779765 2.160348 3.457966 4.610989 6.008049 17 H 3.469537 2.143506 2.701497 4.044468 5.927323 18 H 2.157084 2.789702 4.232533 4.932425 5.561216 19 H 2.142172 3.475864 4.653113 4.873903 4.761214 11 12 13 14 15 11 H 0.000000 12 H 5.008217 0.000000 13 H 4.306589 2.495424 0.000000 14 C 4.646587 2.642527 4.578120 0.000000 15 C 2.651768 4.652222 5.312888 2.917645 0.000000 16 H 4.928279 3.719743 5.568626 1.083405 2.694691 17 H 5.595324 2.441352 4.765625 1.082480 3.990424 18 H 3.712865 4.937148 6.014997 2.708547 1.082796 19 H 2.438600 5.600537 5.932341 3.998372 1.081893 16 17 18 19 16 H 0.000000 17 H 1.804544 0.000000 18 H 2.101111 3.733091 0.000000 19 H 3.723583 5.068363 1.802577 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6214341 0.7962741 0.6796644 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5051253193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.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) = -0.675216417233E-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=2.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.39D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.67D-08 Max=9.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.73D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002420727 -0.000856903 -0.003289275 2 8 0.003498615 -0.000482044 -0.001436407 3 8 0.000458805 -0.000882849 -0.000314438 4 6 0.000026159 -0.000170676 -0.000232827 5 6 -0.000053886 -0.000038140 -0.000054983 6 6 -0.000451024 0.000226248 0.000433649 7 6 -0.000711196 0.000375369 0.000482317 8 6 -0.000547015 0.000091902 0.000149284 9 6 -0.000134011 -0.000166487 -0.000200022 10 1 0.000020942 -0.000021741 -0.000041155 11 1 0.000008206 -0.000005454 -0.000018148 12 1 -0.000060349 0.000002091 0.000006066 13 1 0.000007358 -0.000034806 -0.000042823 14 6 -0.002162392 0.001291666 0.001793154 15 6 -0.001620347 0.000413632 0.002181546 16 1 -0.000110167 0.000068572 -0.000058973 17 1 -0.000345176 0.000122701 0.000362290 18 1 -0.000078373 0.000013511 0.000033267 19 1 -0.000166879 0.000053408 0.000247478 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498615 RMS 0.000958597 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000843 at pt 33 Maximum DWI gradient std dev = 0.015943405 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 1.06317 # 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 16 0 2.050140 -0.277238 -0.306432 2 8 0 1.806656 1.123499 -0.464353 3 8 0 1.785347 -1.390588 -1.145650 4 6 0 -2.555394 -1.167626 -0.215648 5 6 0 -1.472943 -1.395647 0.557961 6 6 0 -0.537903 -0.323233 0.916740 7 6 0 -0.818952 1.024885 0.386482 8 6 0 -1.993381 1.185032 -0.477592 9 6 0 -2.822562 0.156870 -0.753014 10 1 0 -3.256667 -1.962741 -0.468356 11 1 0 -1.255171 -2.387844 0.952860 12 1 0 -2.169217 2.182395 -0.882156 13 1 0 -3.701388 0.277646 -1.383157 14 6 0 0.011138 2.071466 0.602438 15 6 0 0.581014 -0.603463 1.634566 16 1 0 0.841112 2.060495 1.298290 17 1 0 -0.105967 3.025484 0.104848 18 1 0 1.196909 0.152119 2.105321 19 1 0 0.816925 -1.604652 1.969358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.430485 0.000000 3 O 1.419138 2.604852 0.000000 4 C 4.691692 4.933416 4.444845 0.000000 5 C 3.796067 4.259929 3.676788 1.349875 0.000000 6 C 2.862906 3.081787 3.284843 2.462839 1.467343 7 C 3.226041 2.761786 3.868373 2.860926 2.513183 8 C 4.303207 3.800558 4.621570 2.432997 2.828980 9 C 4.912343 4.737864 4.876640 1.454109 2.439352 10 H 5.570398 5.929766 5.119374 1.089886 2.134617 11 H 4.118927 4.869580 3.826620 2.131882 1.089874 12 H 4.917746 4.135624 5.336124 3.437443 3.919327 13 H 5.877696 5.647851 5.739658 2.182932 3.396147 14 C 3.240368 2.293593 4.264909 4.212846 3.771651 15 C 2.456059 2.981620 3.130429 3.684919 2.450587 16 H 3.082511 2.217465 4.332944 4.924330 4.224673 17 H 3.965592 2.756749 4.964122 4.866681 4.649767 18 H 2.594013 2.814000 3.646233 4.605258 3.452248 19 H 2.908963 3.787522 3.269089 4.042002 2.698004 6 7 8 9 10 6 C 0.000000 7 C 1.475664 0.000000 8 C 2.517427 1.466817 0.000000 9 C 2.870235 2.462997 1.349265 0.000000 10 H 3.463835 3.949571 3.391821 2.182253 0.000000 11 H 2.185955 3.486803 3.918748 3.441263 2.491295 12 H 3.489325 2.184602 1.090562 2.132203 4.305338 13 H 3.957047 3.463874 2.135576 1.088118 2.460482 14 C 2.476856 1.353151 2.443425 3.678694 5.300941 15 C 1.358594 2.483774 3.779872 4.226461 4.582326 16 H 2.780183 2.158632 3.457534 4.610222 6.008265 17 H 3.472699 2.142443 2.699784 4.042866 5.927719 18 H 2.155981 2.789234 4.232764 4.932165 5.561545 19 H 2.141401 3.477939 4.654860 4.874437 4.760759 11 12 13 14 15 11 H 0.000000 12 H 5.008977 0.000000 13 H 4.306482 2.495320 0.000000 14 C 4.648848 2.640128 4.576377 0.000000 15 C 2.649588 4.653887 5.312435 2.923233 0.000000 16 H 4.929650 3.719043 5.568035 1.083137 2.697666 17 H 5.598564 2.437617 4.763594 1.082340 3.997654 18 H 3.713795 4.937392 6.014860 2.710831 1.082516 19 H 2.437261 5.602670 5.932753 4.003949 1.081721 16 17 18 19 16 H 0.000000 17 H 1.803460 0.000000 18 H 2.102330 3.735720 0.000000 19 H 3.726154 5.076051 1.802531 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6125046 0.7923422 0.6771131 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0954748286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.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) = -0.725220439523E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.94D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.62D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002518174 -0.000914859 -0.003378534 2 8 0.003583265 -0.000465972 -0.001380364 3 8 0.000482979 -0.000936923 -0.000346573 4 6 0.000044203 -0.000188848 -0.000272826 5 6 -0.000066147 -0.000014157 -0.000051151 6 6 -0.000495138 0.000264170 0.000468678 7 6 -0.000771619 0.000397539 0.000524823 8 6 -0.000623905 0.000093342 0.000204873 9 6 -0.000154691 -0.000179645 -0.000209688 10 1 0.000027111 -0.000025606 -0.000048529 11 1 0.000010033 -0.000002632 -0.000017892 12 1 -0.000069542 0.000003388 0.000015063 13 1 0.000006986 -0.000036694 -0.000045273 14 6 -0.002151715 0.001224611 0.001776007 15 6 -0.001639090 0.000509246 0.002146475 16 1 -0.000110659 0.000069350 -0.000035094 17 1 -0.000335650 0.000111461 0.000355049 18 1 -0.000084579 0.000027891 0.000045276 19 1 -0.000170017 0.000064337 0.000249682 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583265 RMS 0.000975431 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= -0.0002818910 Current lowest Hessian eigenvalue = 0.0000094316 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000567 at pt 67 Maximum DWI gradient std dev = 0.012477864 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 1.32900 # 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 16 0 2.056052 -0.279256 -0.314323 2 8 0 1.823473 1.121011 -0.470561 3 8 0 1.787632 -1.395020 -1.147349 4 6 0 -2.554909 -1.169012 -0.217329 5 6 0 -1.473606 -1.395744 0.557507 6 6 0 -0.540604 -0.321737 0.920061 7 6 0 -0.823477 1.027953 0.389889 8 6 0 -1.997694 1.185531 -0.476298 9 6 0 -2.823533 0.155945 -0.754356 10 1 0 -3.254495 -1.964863 -0.472211 11 1 0 -1.254383 -2.387975 0.951610 12 1 0 -2.174673 2.182790 -0.880662 13 1 0 -3.701117 0.274905 -1.386647 14 6 0 -0.002762 2.078391 0.613419 15 6 0 0.570311 -0.600075 1.647651 16 1 0 0.836695 2.063966 1.297375 17 1 0 -0.129935 3.037095 0.127732 18 1 0 1.192490 0.156282 2.108180 19 1 0 0.805235 -1.599867 1.986764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.428024 0.000000 3 O 1.418066 2.605713 0.000000 4 C 4.697025 4.947582 4.446761 0.000000 5 C 3.803304 4.273372 3.679974 1.349442 0.000000 6 C 2.875436 3.099066 3.293448 2.463525 1.468138 7 C 3.239814 2.784847 3.879663 2.862382 2.514970 8 C 4.313316 3.821715 4.630145 2.433399 2.829559 9 C 4.918677 4.754635 4.880858 1.454671 2.439472 10 H 5.573878 5.942086 5.118944 1.089846 2.134428 11 H 4.124108 4.879421 3.826937 2.131585 1.089907 12 H 4.927622 4.157010 5.345251 3.437902 3.919915 13 H 5.882344 5.663585 5.742149 2.183116 3.395969 14 C 3.264647 2.329532 4.286069 4.212983 3.773079 15 C 2.481873 3.003227 3.150528 3.683591 2.449306 16 H 3.094364 2.233492 4.341144 4.924373 4.225457 17 H 3.996516 2.800917 4.994651 4.867331 4.651905 18 H 2.608439 2.824667 3.655024 4.605149 3.452744 19 H 2.933182 3.805054 3.290855 4.041563 2.697695 6 7 8 9 10 6 C 0.000000 7 C 1.477418 0.000000 8 C 2.518886 1.467615 0.000000 9 C 2.871169 2.463721 1.348842 0.000000 10 H 3.464605 3.950952 3.391836 2.182467 0.000000 11 H 2.186278 3.488521 3.919359 3.441523 2.491333 12 H 3.490765 2.184875 1.090577 2.131918 4.305331 13 H 3.957995 3.464675 2.135328 1.088162 2.460127 14 C 2.478693 1.351650 2.442219 3.677411 5.300969 15 C 1.356832 2.484973 3.780767 4.226036 4.581005 16 H 2.780449 2.157087 3.457068 4.609491 6.008389 17 H 3.475369 2.141583 2.698455 4.041605 5.928102 18 H 2.154936 2.788630 4.232747 4.931790 5.561777 19 H 2.140737 3.479677 4.656343 4.874892 4.760377 11 12 13 14 15 11 H 0.000000 12 H 5.009596 0.000000 13 H 4.306377 2.495211 0.000000 14 C 4.650737 2.638252 4.575003 0.000000 15 C 2.647748 4.655282 5.312029 2.927837 0.000000 16 H 4.930714 3.718374 5.567445 1.082909 2.700142 17 H 5.601298 2.434676 4.761971 1.082210 4.003687 18 H 3.714578 4.937378 6.014589 2.712460 1.082253 19 H 2.436121 5.604506 5.933117 4.008556 1.081559 16 17 18 19 16 H 0.000000 17 H 1.802615 0.000000 18 H 2.103153 3.737655 0.000000 19 H 3.728260 5.082516 1.802435 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037587 0.7883212 0.6744897 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6840614410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.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) = -0.774796895467E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.35D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.45D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002519423 -0.000946092 -0.003322984 2 8 0.003538702 -0.000443235 -0.001275999 3 8 0.000488939 -0.000942721 -0.000368904 4 6 0.000063089 -0.000198952 -0.000305941 5 6 -0.000072413 0.000009299 -0.000043260 6 6 -0.000528570 0.000293874 0.000486173 7 6 -0.000812689 0.000400466 0.000547874 8 6 -0.000679465 0.000095018 0.000254899 9 6 -0.000171676 -0.000186861 -0.000208767 10 1 0.000032894 -0.000028334 -0.000054543 11 1 0.000011388 0.000000147 -0.000016769 12 1 -0.000077001 0.000004785 0.000024024 13 1 0.000005879 -0.000037171 -0.000045242 14 6 -0.002057002 0.001120564 0.001689506 15 6 -0.001585894 0.000582517 0.002027532 16 1 -0.000110050 0.000067700 -0.000013347 17 1 -0.000312500 0.000097374 0.000331846 18 1 -0.000088346 0.000039531 0.000053746 19 1 -0.000164709 0.000072092 0.000240158 ------------------------------------------------------------------- Cartesian Forces: Max 0.003538702 RMS 0.000955732 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000370 at pt 33 Maximum DWI gradient std dev = 0.010572651 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 1.59482 # 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 16 0 2.062134 -0.281454 -0.322269 2 8 0 1.840527 1.118632 -0.476458 3 8 0 1.790006 -1.399571 -1.149208 4 6 0 -2.554312 -1.170469 -0.219296 5 6 0 -1.474280 -1.395694 0.557121 6 6 0 -0.543706 -0.319960 0.923518 7 6 0 -0.828494 1.031009 0.393525 8 6 0 -2.002434 1.186096 -0.474622 9 6 0 -2.824664 0.154897 -0.755716 10 1 0 -3.251843 -1.967273 -0.476659 11 1 0 -1.253478 -2.387931 0.950405 12 1 0 -2.180866 2.183322 -0.878456 13 1 0 -3.700949 0.272039 -1.390212 14 6 0 -0.016282 2.084934 0.624145 15 6 0 0.559794 -0.596137 1.660363 16 1 0 0.831379 2.067626 1.297530 17 1 0 -0.152967 3.047856 0.149790 18 1 0 1.187327 0.161029 2.111637 19 1 0 0.793625 -1.594466 2.004024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.425877 0.000000 3 O 1.417063 2.607009 0.000000 4 C 4.702396 4.961928 4.448632 0.000000 5 C 3.810653 4.286964 3.683359 1.349081 0.000000 6 C 2.888576 3.116736 3.302721 2.464128 1.468815 7 C 3.254328 2.808597 3.891566 2.863653 2.516484 8 C 4.324075 3.843553 4.639326 2.433754 2.830031 9 C 4.925350 4.771873 4.885323 1.455139 2.439551 10 H 5.577112 5.954414 5.118091 1.089808 2.134277 11 H 4.129192 4.889252 3.827274 2.131334 1.089936 12 H 4.938372 4.179326 5.355209 3.438294 3.920395 13 H 5.887273 5.679755 5.744820 2.183265 3.395805 14 C 3.288664 2.364912 4.306883 4.213151 3.774257 15 C 2.507365 3.024353 3.170586 3.682476 2.448242 16 H 3.107521 2.250778 4.350512 4.924320 4.225973 17 H 4.026638 2.843960 5.024156 4.867951 4.653699 18 H 2.623924 2.835825 3.664943 4.604997 3.453123 19 H 2.957153 3.822263 3.312647 4.041239 2.697486 6 7 8 9 10 6 C 0.000000 7 C 1.478890 0.000000 8 C 2.520096 1.468286 0.000000 9 C 2.871948 2.464350 1.348499 0.000000 10 H 3.465277 3.952157 3.391868 2.182650 0.000000 11 H 2.186551 3.489969 3.919861 3.441722 2.491371 12 H 3.491965 2.185102 1.090587 2.131678 4.305331 13 H 3.958786 3.465364 2.135125 1.088202 2.459836 14 C 2.480185 1.350419 2.441310 3.676421 5.301039 15 C 1.355332 2.485926 3.781471 4.225641 4.579897 16 H 2.780523 2.155685 3.456604 4.608796 6.008399 17 H 3.477573 2.140890 2.697511 4.040682 5.928490 18 H 2.153939 2.787886 4.232501 4.931310 5.561940 19 H 2.140167 3.481106 4.657591 4.875290 4.760104 11 12 13 14 15 11 H 0.000000 12 H 5.010103 0.000000 13 H 4.306280 2.495105 0.000000 14 C 4.652271 2.636838 4.573947 0.000000 15 C 2.646227 4.656416 5.311653 2.931510 0.000000 16 H 4.931441 3.717784 5.566874 1.082717 2.702043 17 H 5.603560 2.432505 4.760771 1.082087 4.008558 18 H 3.715264 4.937109 6.014192 2.713433 1.082010 19 H 2.435227 5.606066 5.933454 4.012232 1.081407 16 17 18 19 16 H 0.000000 17 H 1.801969 0.000000 18 H 2.103469 3.738850 0.000000 19 H 3.729810 5.087767 1.802317 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5952343 0.7842201 0.6717959 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2722385349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.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) = -0.822467915503E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.03D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.88D-08 Max=6.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002455975 -0.000956693 -0.003166178 2 8 0.003411634 -0.000422457 -0.001149851 3 8 0.000481226 -0.000911745 -0.000385010 4 6 0.000081821 -0.000203046 -0.000330765 5 6 -0.000074325 0.000029568 -0.000034136 6 6 -0.000550049 0.000314371 0.000490886 7 6 -0.000835476 0.000392107 0.000555509 8 6 -0.000717251 0.000096546 0.000296470 9 6 -0.000184924 -0.000188079 -0.000199470 10 1 0.000038027 -0.000029923 -0.000059077 11 1 0.000012339 0.000002620 -0.000015218 12 1 -0.000082762 0.000006056 0.000032215 13 1 0.000004247 -0.000036598 -0.000043305 14 6 -0.001917707 0.001003377 0.001561208 15 6 -0.001489268 0.000631209 0.001861162 16 1 -0.000107866 0.000064454 0.000004578 17 1 -0.000282478 0.000083361 0.000299329 18 1 -0.000089564 0.000048361 0.000058819 19 1 -0.000153599 0.000076511 0.000222833 ------------------------------------------------------------------- Cartesian Forces: Max 0.003411634 RMS 0.000913023 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000230 at pt 33 Maximum DWI gradient std dev = 0.009186725 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 1.86065 # 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 16 0 2.068378 -0.283837 -0.330209 2 8 0 1.857830 1.116288 -0.482054 3 8 0 1.792461 -1.404178 -1.151255 4 6 0 -2.553580 -1.172001 -0.221551 5 6 0 -1.474959 -1.395508 0.556798 6 6 0 -0.547192 -0.317911 0.927130 7 6 0 -0.834000 1.034082 0.397390 8 6 0 -2.007630 1.186736 -0.472559 9 6 0 -2.825965 0.153742 -0.757073 10 1 0 -3.248683 -1.969967 -0.481719 11 1 0 -1.252454 -2.387721 0.949251 12 1 0 -2.187849 2.184007 -0.875501 13 1 0 -3.700927 0.269055 -1.393788 14 6 0 -0.029468 2.091137 0.634565 15 6 0 0.549483 -0.591686 1.672651 16 1 0 0.825260 2.071434 1.298630 17 1 0 -0.174967 3.057785 0.170795 18 1 0 1.181509 0.166353 2.115586 19 1 0 0.782270 -1.588513 2.020900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.423986 0.000000 3 O 1.416125 2.608610 0.000000 4 C 4.707774 4.976411 4.450431 0.000000 5 C 3.818092 4.300675 3.686943 1.348780 0.000000 6 C 2.902287 3.134782 3.312648 2.464656 1.469391 7 C 3.269573 2.833041 3.904063 2.864759 2.517766 8 C 4.335515 3.866114 4.649103 2.434072 2.830423 9 C 4.932371 4.789578 4.890026 1.455532 2.439601 10 H 5.580065 5.966694 5.116789 1.089773 2.134155 11 H 4.134159 4.899038 3.827661 2.131123 1.089961 12 H 4.950057 4.202659 5.366002 3.438634 3.920793 13 H 5.892518 5.696388 5.747682 2.183388 3.395657 14 C 3.312438 2.399804 4.327332 4.213330 3.775206 15 C 2.532442 3.044947 3.190546 3.681545 2.447371 16 H 3.121819 2.269215 4.360881 4.924163 4.226228 17 H 4.055864 2.885807 5.052494 4.868555 4.655190 18 H 2.640288 2.847370 3.675877 4.604812 3.453412 19 H 2.980599 3.838953 3.334221 4.041036 2.697393 6 7 8 9 10 6 C 0.000000 7 C 1.480125 0.000000 8 C 2.521106 1.468851 0.000000 9 C 2.872595 2.464895 1.348219 0.000000 10 H 3.465861 3.953206 3.391912 2.182808 0.000000 11 H 2.186777 3.491187 3.920278 3.441877 2.491411 12 H 3.492969 2.185289 1.090592 2.131477 4.305338 13 H 3.959448 3.465957 2.134960 1.088237 2.459596 14 C 2.481360 1.349403 2.440654 3.675670 5.301132 15 C 1.354050 2.486652 3.782002 4.225266 4.578978 16 H 2.780397 2.154409 3.456164 4.608134 6.008292 17 H 3.479356 2.140337 2.696922 4.040073 5.928895 18 H 2.152986 2.787010 4.232055 4.930738 5.562055 19 H 2.139680 3.482258 4.658636 4.875649 4.759957 11 12 13 14 15 11 H 0.000000 12 H 5.010528 0.000000 13 H 4.306195 2.495009 0.000000 14 C 4.653482 2.635818 4.573162 0.000000 15 C 2.645000 4.657310 5.311300 2.934339 0.000000 16 H 4.931838 3.717304 5.566332 1.082557 2.703359 17 H 5.605400 2.431032 4.759971 1.081970 4.012360 18 H 3.715886 4.936608 6.013687 2.713794 1.081790 19 H 2.434598 5.607376 5.933777 4.015055 1.081264 16 17 18 19 16 H 0.000000 17 H 1.801486 0.000000 18 H 2.103250 3.739333 0.000000 19 H 3.730782 5.091883 1.802197 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869603 0.7800478 0.6690323 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8610111703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.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) = -0.867373581673E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.66D-07 Max=3.45D-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=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002351412 -0.000952193 -0.002942581 2 8 0.003234738 -0.000406352 -0.001018523 3 8 0.000463481 -0.000854802 -0.000397121 4 6 0.000098956 -0.000202349 -0.000346594 5 6 -0.000072810 0.000045707 -0.000025859 6 6 -0.000559396 0.000325991 0.000485110 7 6 -0.000841692 0.000377213 0.000550710 8 6 -0.000739956 0.000097376 0.000328620 9 6 -0.000194776 -0.000184148 -0.000183725 10 1 0.000042303 -0.000030424 -0.000062018 11 1 0.000013009 0.000004673 -0.000013603 12 1 -0.000086874 0.000007003 0.000039203 13 1 0.000002282 -0.000035276 -0.000040007 14 6 -0.001759343 0.000887862 0.001410729 15 6 -0.001369161 0.000656089 0.001672865 16 1 -0.000104146 0.000060470 0.000017993 17 1 -0.000250454 0.000070888 0.000262712 18 1 -0.000088515 0.000054461 0.000061048 19 1 -0.000139060 0.000077813 0.000201042 ------------------------------------------------------------------- Cartesian Forces: Max 0.003234738 RMS 0.000856861 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 = 0.008113133 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 2.12648 # 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 16 0 2.074779 -0.286411 -0.338076 2 8 0 1.875385 1.113914 -0.487364 3 8 0 1.794987 -1.408774 -1.153517 4 6 0 -2.552699 -1.173608 -0.224087 5 6 0 -1.475635 -1.395198 0.556526 6 6 0 -0.551040 -0.315606 0.930898 7 6 0 -0.839983 1.037193 0.401475 8 6 0 -2.013306 1.187456 -0.470109 9 6 0 -2.827450 0.152498 -0.758400 10 1 0 -3.245002 -1.972933 -0.487390 11 1 0 -1.251302 -2.387357 0.948138 12 1 0 -2.195663 2.184854 -0.871779 13 1 0 -3.701092 0.265963 -1.397311 14 6 0 -0.042364 2.097051 0.644622 15 6 0 0.539401 -0.586774 1.684474 16 1 0 0.818437 2.075379 1.300518 17 1 0 -0.195926 3.066942 0.190586 18 1 0 1.175122 0.172222 2.119939 19 1 0 0.771308 -1.582087 2.037194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.422306 0.000000 3 O 1.415248 2.610397 0.000000 4 C 4.713137 4.990991 4.452136 0.000000 5 C 3.825593 4.314473 3.690718 1.348527 0.000000 6 C 2.916518 3.153178 3.323198 2.465116 1.469881 7 C 3.285529 2.858171 3.917119 2.865722 2.518853 8 C 4.347661 3.889424 4.659458 2.434357 2.830755 9 C 4.939754 4.807748 4.894958 1.455863 2.439632 10 H 5.582717 5.978878 5.115026 1.089740 2.134057 11 H 4.138977 4.908740 3.828113 2.130946 1.089983 12 H 4.962727 4.227069 5.377622 3.438931 3.921131 13 H 5.898117 5.713503 5.750744 2.183490 3.395526 14 C 3.335998 2.434279 4.347409 4.213507 3.775954 15 C 2.557013 3.064975 3.210354 3.680769 2.446668 16 H 3.137107 2.288685 4.372100 4.923910 4.226251 17 H 4.084184 2.926476 5.079604 4.869148 4.656422 18 H 2.657360 2.859227 3.687722 4.604602 3.453633 19 H 3.003285 3.854971 3.355383 4.040948 2.697416 6 7 8 9 10 6 C 0.000000 7 C 1.481162 0.000000 8 C 2.521951 1.469328 0.000000 9 C 2.873133 2.465364 1.347991 0.000000 10 H 3.466368 3.954119 3.391966 2.182946 0.000000 11 H 2.186965 3.492215 3.920633 3.442002 2.491451 12 H 3.493812 2.185445 1.090594 2.131309 4.305353 13 H 3.960001 3.466464 2.134824 1.088270 2.459396 14 C 2.482261 1.348561 2.440205 3.675114 5.301237 15 C 1.352949 2.487178 3.782384 4.224908 4.578224 16 H 2.780089 2.153246 3.455763 4.607506 6.008077 17 H 3.480776 2.139899 2.696638 4.039737 5.929322 18 H 2.152076 2.786026 4.231445 4.930092 5.562136 19 H 2.139268 3.483168 4.659508 4.875981 4.759940 11 12 13 14 15 11 H 0.000000 12 H 5.010891 0.000000 13 H 4.306124 2.494924 0.000000 14 C 4.654413 2.635123 4.572599 0.000000 15 C 2.644032 4.657995 5.310964 2.936436 0.000000 16 H 4.931937 3.716941 5.565825 1.082427 2.704134 17 H 5.606878 2.430153 4.759526 1.081859 4.015227 18 H 3.716463 4.935914 6.013094 2.713632 1.081594 19 H 2.434225 5.608465 5.934094 4.017135 1.081129 16 17 18 19 16 H 0.000000 17 H 1.801132 0.000000 18 H 2.102542 3.739195 0.000000 19 H 3.731216 5.094995 1.802086 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789593 0.7758139 0.6661990 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4511519070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.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) = -0.909077965019E-02 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.77D-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 16 0.002222857 -0.000936940 -0.002679520 2 8 0.003030910 -0.000394783 -0.000891623 3 8 0.000438722 -0.000781535 -0.000406370 4 6 0.000113136 -0.000197742 -0.000353265 5 6 -0.000068378 0.000057713 -0.000019957 6 6 -0.000557088 0.000329693 0.000470132 7 6 -0.000833428 0.000358705 0.000535748 8 6 -0.000749868 0.000097006 0.000351351 9 6 -0.000201847 -0.000176208 -0.000163180 10 1 0.000045571 -0.000029935 -0.000063306 11 1 0.000013532 0.000006289 -0.000012210 12 1 -0.000089416 0.000007490 0.000044760 13 1 0.000000133 -0.000033445 -0.000035808 14 6 -0.001597979 0.000782211 0.001252120 15 6 -0.001239353 0.000660074 0.001479916 16 1 -0.000099237 0.000056413 0.000026921 17 1 -0.000219570 0.000060450 0.000225793 18 1 -0.000085670 0.000058038 0.000061090 19 1 -0.000123027 0.000076506 0.000177408 ------------------------------------------------------------------- Cartesian Forces: Max 0.003030910 RMS 0.000793967 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 = 0.007258366 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 2.39231 # 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 16 0 2.081334 -0.289185 -0.345799 2 8 0 1.893192 1.111457 -0.492401 3 8 0 1.797569 -1.413299 -1.156024 4 6 0 -2.551663 -1.175286 -0.226882 5 6 0 -1.476293 -1.394775 0.556288 6 6 0 -0.555217 -0.313058 0.934806 7 6 0 -0.846423 1.040360 0.405760 8 6 0 -2.019474 1.188259 -0.467273 9 6 0 -2.829136 0.151180 -0.759665 10 1 0 -3.240809 -1.976152 -0.493639 11 1 0 -1.250002 -2.386850 0.947037 12 1 0 -2.204332 2.185861 -0.867286 13 1 0 -3.701488 0.262776 -1.400714 14 6 0 -0.055020 2.102737 0.654264 15 6 0 0.529567 -0.581459 1.695798 16 1 0 0.811001 2.079483 1.303022 17 1 0 -0.215908 3.075416 0.209066 18 1 0 1.168247 0.178586 2.124623 19 1 0 0.760838 -1.575274 2.052748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.420805 0.000000 3 O 1.414432 2.612266 0.000000 4 C 4.718471 5.005640 4.453737 0.000000 5 C 3.833118 4.328323 3.694662 1.348315 0.000000 6 C 2.931197 3.171887 3.334322 2.465513 1.470296 7 C 3.302164 2.883962 3.930687 2.866560 2.519777 8 C 4.360530 3.913501 4.670365 2.434617 2.831041 9 C 4.947516 4.826380 4.900112 1.456145 2.439650 10 H 5.585062 5.990935 5.112809 1.089710 2.133978 11 H 4.143600 4.918313 3.828624 2.130797 1.090002 12 H 4.976417 4.252597 5.390040 3.439195 3.921423 13 H 5.904111 5.731120 5.754018 2.183575 3.395412 14 C 3.359378 2.468401 4.367120 4.213678 3.776534 15 C 2.580993 3.084422 3.229965 3.680123 2.446107 16 H 3.153243 2.309059 4.384033 4.923579 4.226085 17 H 4.111658 2.966056 5.105499 4.869729 4.657439 18 H 2.674981 2.871343 3.700377 4.604375 3.453799 19 H 3.025022 3.870211 3.375983 4.040961 2.697541 6 7 8 9 10 6 C 0.000000 7 C 1.482036 0.000000 8 C 2.522663 1.469732 0.000000 9 C 2.873579 2.465767 1.347805 0.000000 10 H 3.466806 3.954914 3.392027 2.183068 0.000000 11 H 2.187120 3.493082 3.920940 3.442105 2.491492 12 H 3.494526 2.185575 1.090593 2.131171 4.305374 13 H 3.960462 3.466898 2.134713 1.088299 2.459229 14 C 2.482935 1.347857 2.439918 3.674709 5.301346 15 C 1.351999 2.487537 3.782643 4.224564 4.577612 16 H 2.779637 2.152187 3.455404 4.606911 6.007772 17 H 3.481893 2.139554 2.696599 4.039623 5.929768 18 H 2.151209 2.784966 4.230713 4.929395 5.562190 19 H 2.138921 3.483877 4.660232 4.876292 4.760039 11 12 13 14 15 11 H 0.000000 12 H 5.011208 0.000000 13 H 4.306069 2.494850 0.000000 14 C 4.655115 2.634686 4.572212 0.000000 15 C 2.643283 4.658505 5.310644 2.937932 0.000000 16 H 4.931794 3.716690 5.565354 1.082321 2.704458 17 H 5.608057 2.429747 4.759370 1.081753 4.017317 18 H 3.717001 4.935075 6.012437 2.713060 1.081421 19 H 2.434077 5.609365 5.934406 4.018600 1.081003 16 17 18 19 16 H 0.000000 17 H 1.800879 0.000000 18 H 2.101443 3.738565 0.000000 19 H 3.731200 5.097265 1.801991 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712501 0.7715281 0.6632959 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0432819028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.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) = -0.947430033420E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.38D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.80D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002082255 -0.000914131 -0.002398596 2 8 0.002816101 -0.000386553 -0.000773989 3 8 0.000409554 -0.000699910 -0.000412966 4 6 0.000123329 -0.000189916 -0.000351163 5 6 -0.000061306 0.000066008 -0.000017392 6 6 -0.000544186 0.000326772 0.000446996 7 6 -0.000813051 0.000338388 0.000512544 8 6 -0.000749013 0.000095132 0.000365121 9 6 -0.000206911 -0.000165418 -0.000139205 10 1 0.000047741 -0.000028598 -0.000062970 11 1 0.000014056 0.000007494 -0.000011239 12 1 -0.000090499 0.000007450 0.000048820 13 1 -0.000002107 -0.000031296 -0.000031064 14 6 -0.001443231 0.000689904 0.001095313 15 6 -0.001109129 0.000647320 0.001293438 16 1 -0.000093566 0.000052669 0.000031900 17 1 -0.000191556 0.000051977 0.000191067 18 1 -0.000081554 0.000059456 0.000059551 19 1 -0.000106927 0.000073254 0.000153835 ------------------------------------------------------------------- Cartesian Forces: Max 0.002816101 RMS 0.000729000 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 = 0.006585328 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 2.65813 # 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 16 0 2.088036 -0.292167 -0.353313 2 8 0 1.911247 1.108876 -0.497175 3 8 0 1.800195 -1.417699 -1.158801 4 6 0 -2.550478 -1.177025 -0.229907 5 6 0 -1.476911 -1.394250 0.556053 6 6 0 -0.559677 -0.310285 0.938819 7 6 0 -0.853289 1.043593 0.410214 8 6 0 -2.026141 1.189142 -0.464061 9 6 0 -2.831041 0.149801 -0.760830 10 1 0 -3.236131 -1.979596 -0.500404 11 1 0 -1.248523 -2.386216 0.945902 12 1 0 -2.213866 2.187018 -0.862042 13 1 0 -3.702162 0.259507 -1.403923 14 6 0 -0.067484 2.108257 0.663449 15 6 0 0.519998 -0.575804 1.706598 16 1 0 0.803038 2.083779 1.305966 17 1 0 -0.235027 3.083306 0.226201 18 1 0 1.160958 0.185383 2.129576 19 1 0 0.750928 -1.568160 2.067449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.419462 0.000000 3 O 1.413678 2.614128 0.000000 4 C 4.723772 5.020336 4.455236 0.000000 5 C 3.840623 4.342182 3.698743 1.348135 0.000000 6 C 2.946238 3.190856 3.345949 2.465857 1.470649 7 C 3.319431 2.910374 3.944711 2.867291 2.520566 8 C 4.374128 3.938346 4.681788 2.434853 2.831290 9 C 4.955676 4.845476 4.905485 1.456387 2.439661 10 H 5.587111 6.002847 5.110166 1.089682 2.133914 11 H 4.147967 4.927706 3.829162 2.130671 1.090019 12 H 4.991144 4.279261 5.403215 3.439431 3.921680 13 H 5.910543 5.749259 5.757520 2.183647 3.395314 14 C 3.382619 2.502237 4.386478 4.213837 3.776979 15 C 2.604310 3.103278 3.249339 3.679585 2.445660 16 H 3.170103 2.330211 4.396561 4.923192 4.225781 17 H 4.138390 3.004686 5.130244 4.870294 4.658281 18 H 2.693003 2.883677 3.713747 4.604137 3.453920 19 H 3.045670 3.884605 3.395923 4.041053 2.697745 6 7 8 9 10 6 C 0.000000 7 C 1.482773 0.000000 8 C 2.523266 1.470076 0.000000 9 C 2.873949 2.466113 1.347652 0.000000 10 H 3.467185 3.955608 3.392093 2.183175 0.000000 11 H 2.187247 3.493818 3.921208 3.442192 2.491531 12 H 3.495134 2.185686 1.090589 2.131056 4.305401 13 H 3.960847 3.467270 2.134621 1.088327 2.459087 14 C 2.483431 1.347266 2.439751 3.674421 5.301455 15 C 1.351179 2.487765 3.782806 4.224236 4.577117 16 H 2.779088 2.151226 3.455087 4.606348 6.007402 17 H 3.482769 2.139283 2.696740 4.039674 5.930223 18 H 2.150389 2.783867 4.229903 4.928668 5.562222 19 H 2.138630 3.484421 4.660833 4.876582 4.760230 11 12 13 14 15 11 H 0.000000 12 H 5.011488 0.000000 13 H 4.306027 2.494786 0.000000 14 C 4.655634 2.634441 4.571956 0.000000 15 C 2.642711 4.658874 5.310341 2.938959 0.000000 16 H 4.931471 3.716534 5.564916 1.082237 2.704441 17 H 5.608994 2.429693 4.759429 1.081654 4.018796 18 H 3.717500 4.934141 6.011742 2.712203 1.081270 19 H 2.434109 5.610105 5.934711 4.019584 1.080885 16 17 18 19 16 H 0.000000 17 H 1.800701 0.000000 18 H 2.100083 3.737588 0.000000 19 H 3.730848 5.098866 1.801915 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638495 0.7672006 0.6603232 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6379441102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000504 0.000239 0.000367 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) = -0.982463772573E-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 16 0.001937681 -0.000885902 -0.002116342 2 8 0.002601204 -0.000380197 -0.000667401 3 8 0.000378152 -0.000616271 -0.000416657 4 6 0.000128973 -0.000179509 -0.000341203 5 6 -0.000051803 0.000071129 -0.000018568 6 6 -0.000522275 0.000318596 0.000416940 7 6 -0.000783084 0.000317341 0.000482827 8 6 -0.000739217 0.000091711 0.000370662 9 6 -0.000210762 -0.000152859 -0.000112941 10 1 0.000048786 -0.000026589 -0.000061145 11 1 0.000014676 0.000008345 -0.000010808 12 1 -0.000090268 0.000006890 0.000051414 13 1 -0.000004403 -0.000028984 -0.000026025 14 6 -0.001300210 0.000611391 0.000947031 15 6 -0.000984457 0.000622456 0.001119991 16 1 -0.000087542 0.000049381 0.000033754 17 1 -0.000167130 0.000045152 0.000159943 18 1 -0.000076624 0.000059169 0.000056946 19 1 -0.000091697 0.000068750 0.000131581 ------------------------------------------------------------------- Cartesian Forces: Max 0.002601204 RMS 0.000665094 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 = 0.006083422 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 2.92396 # 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 16 0 2.094880 -0.295363 -0.360559 2 8 0 1.929545 1.106136 -0.501690 3 8 0 1.802851 -1.421931 -1.161866 4 6 0 -2.549162 -1.178813 -0.233117 5 6 0 -1.477461 -1.393632 0.555784 6 6 0 -0.564368 -0.307306 0.942886 7 6 0 -0.860544 1.046900 0.414796 8 6 0 -2.033303 1.190099 -0.460489 9 6 0 -2.833191 0.148378 -0.761853 10 1 0 -3.231018 -1.983231 -0.507596 11 1 0 -1.246819 -2.385471 0.944669 12 1 0 -2.224254 2.188305 -0.856084 13 1 0 -3.703168 0.256172 -1.406857 14 6 0 -0.079806 2.113671 0.672145 15 6 0 0.510708 -0.569863 1.716858 16 1 0 0.794620 2.088309 1.309189 17 1 0 -0.253425 3.090715 0.242007 18 1 0 1.153323 0.192554 2.134745 19 1 0 0.741612 -1.560819 2.081228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.418257 0.000000 3 O 1.412986 2.615914 0.000000 4 C 4.729043 5.035071 4.456646 0.000000 5 C 3.848052 4.356005 3.702914 1.347981 0.000000 6 C 2.961539 3.210019 3.357990 2.466153 1.470949 7 C 3.337271 2.937355 3.959124 2.867930 2.521242 8 C 4.388448 3.963952 4.693688 2.435067 2.831508 9 C 4.964255 4.865043 4.911086 1.456595 2.439665 10 H 5.588891 6.014618 5.107148 1.089657 2.133861 11 H 4.152002 4.936858 3.829672 2.130564 1.090033 12 H 5.006903 4.307057 5.417092 3.439642 3.921906 13 H 5.917457 5.767948 5.761275 2.183707 3.395229 14 C 3.405757 2.535845 4.405505 4.213985 3.777321 15 C 2.626902 3.121542 3.268441 3.679135 2.445303 16 H 3.187574 2.352021 4.409583 4.922771 4.225386 17 H 4.164510 3.042531 5.153940 4.870834 4.658979 18 H 2.711297 2.896194 3.727746 4.603890 3.454002 19 H 3.065132 3.898114 3.415139 4.041202 2.698002 6 7 8 9 10 6 C 0.000000 7 C 1.483399 0.000000 8 C 2.523777 1.470372 0.000000 9 C 2.874254 2.466411 1.347525 0.000000 10 H 3.467512 3.956216 3.392162 2.183270 0.000000 11 H 2.187353 3.494445 3.921445 3.442264 2.491569 12 H 3.495653 2.185783 1.090584 2.130960 4.305430 13 H 3.961169 3.467591 2.134545 1.088352 2.458968 14 C 2.483794 1.346767 2.439671 3.674215 5.301559 15 C 1.350467 2.487895 3.782896 4.223925 4.576715 16 H 2.778489 2.150358 3.454807 4.605819 6.006988 17 H 3.483455 2.139072 2.697000 4.039837 5.930674 18 H 2.149616 2.782766 4.229056 4.927933 5.562233 19 H 2.138387 3.484838 4.661333 4.876851 4.760486 11 12 13 14 15 11 H 0.000000 12 H 5.011739 0.000000 13 H 4.305996 2.494730 0.000000 14 C 4.656015 2.634333 4.571795 0.000000 15 C 2.642274 4.659136 5.310055 2.939641 0.000000 16 H 4.931030 3.716451 5.564507 1.082169 2.704196 17 H 5.609740 2.429880 4.759634 1.081562 4.019815 18 H 3.717953 4.933164 6.011031 2.711180 1.081139 19 H 2.434271 5.610712 5.935003 4.020214 1.080775 16 17 18 19 16 H 0.000000 17 H 1.800581 0.000000 18 H 2.098594 3.736406 0.000000 19 H 3.730280 5.099960 1.801856 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5567737 0.7628411 0.6572815 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2356505874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000504 0.000243 0.000353 Rot= 1.000000 -0.000025 0.000055 -0.000080 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101432707193E-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 16 0.001794347 -0.000853672 -0.001844894 2 8 0.002393352 -0.000374471 -0.000571858 3 8 0.000346305 -0.000535191 -0.000416966 4 6 0.000129965 -0.000167166 -0.000324706 5 6 -0.000040171 0.000073631 -0.000023347 6 6 -0.000493311 0.000306474 0.000381520 7 6 -0.000746017 0.000296271 0.000448291 8 6 -0.000722151 0.000086903 0.000368898 9 6 -0.000214073 -0.000139439 -0.000085370 10 1 0.000048752 -0.000024108 -0.000058077 11 1 0.000015450 0.000008908 -0.000010953 12 1 -0.000088885 0.000005875 0.000052650 13 1 -0.000006733 -0.000026626 -0.000020883 14 6 -0.001171036 0.000545320 0.000811421 15 6 -0.000868804 0.000589897 0.000962880 16 1 -0.000081487 0.000046530 0.000033368 17 1 -0.000146325 0.000039605 0.000133004 18 1 -0.000071311 0.000057644 0.000053661 19 1 -0.000077868 0.000063614 0.000111362 ------------------------------------------------------------------- Cartesian Forces: Max 0.002393352 RMS 0.000604246 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 = 0.005751072 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 3.18979 # 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 16 0 2.101856 -0.298777 -0.367487 2 8 0 1.948080 1.103213 -0.505944 3 8 0 1.805525 -1.425961 -1.165230 4 6 0 -2.547738 -1.180634 -0.236462 5 6 0 -1.477912 -1.392932 0.555434 6 6 0 -0.569232 -0.304141 0.946945 7 6 0 -0.868146 1.050280 0.419455 8 6 0 -2.040949 1.191119 -0.456585 9 6 0 -2.835617 0.146923 -0.762686 10 1 0 -3.225534 -1.987018 -0.515104 11 1 0 -1.244834 -2.384634 0.943255 12 1 0 -2.235470 2.189699 -0.849473 13 1 0 -3.704568 0.252788 -1.409430 14 6 0 -0.092030 2.119030 0.680334 15 6 0 0.501707 -0.563684 1.726569 16 1 0 0.785810 2.093107 1.312551 17 1 0 -0.271248 3.097740 0.256543 18 1 0 1.145399 0.200045 2.140083 19 1 0 0.732905 -1.553312 2.094049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.417178 0.000000 3 O 1.412355 2.617574 0.000000 4 C 4.734296 5.049847 4.457993 0.000000 5 C 3.855346 4.369746 3.707119 1.347850 0.000000 6 C 2.976990 3.229302 3.370346 2.466410 1.471205 7 C 3.355613 2.964843 3.973853 2.868490 2.521823 8 C 4.403471 3.990302 4.706022 2.435263 2.831699 9 C 4.973275 4.885095 4.916930 1.456775 2.439664 10 H 5.590441 6.026267 5.103823 1.089635 2.133817 11 H 4.155619 4.945700 3.830073 2.130471 1.090047 12 H 5.023666 4.335960 5.431605 3.439831 3.922104 13 H 5.924898 5.787221 5.765323 2.183760 3.395156 14 C 3.428827 2.569278 4.424226 4.214120 3.777585 15 C 2.648720 3.139212 3.287242 3.678754 2.445015 16 H 3.205560 2.374382 4.423014 4.922334 4.224942 17 H 4.190151 3.079764 5.176707 4.871340 4.659561 18 H 2.729751 2.908860 3.742292 4.603640 3.454048 19 H 3.083349 3.910721 3.433603 4.041384 2.698289 6 7 8 9 10 6 C 0.000000 7 C 1.483931 0.000000 8 C 2.524212 1.470629 0.000000 9 C 2.874507 2.466668 1.347420 0.000000 10 H 3.467795 3.956749 3.392230 2.183355 0.000000 11 H 2.187441 3.494981 3.921653 3.442326 2.491603 12 H 3.496098 2.185870 1.090578 2.130878 4.305461 13 H 3.961439 3.467867 2.134481 1.088375 2.458866 14 C 2.484062 1.346343 2.439649 3.674069 5.301656 15 C 1.349847 2.487956 3.782935 4.223634 4.576385 16 H 2.777878 2.149576 3.454560 4.605320 6.006549 17 H 3.483998 2.138906 2.697331 4.040066 5.931105 18 H 2.148893 2.781694 4.228205 4.927207 5.562223 19 H 2.138185 3.485156 4.661748 4.877097 4.760779 11 12 13 14 15 11 H 0.000000 12 H 5.011961 0.000000 13 H 4.305974 2.494679 0.000000 14 C 4.656294 2.634319 4.571696 0.000000 15 C 2.641939 4.659318 5.309789 2.940083 0.000000 16 H 4.930523 3.716424 5.564121 1.082115 2.703824 17 H 5.610336 2.430222 4.759927 1.081476 4.020505 18 H 3.718356 4.932184 6.010324 2.710092 1.081026 19 H 2.434517 5.611211 5.935277 4.020597 1.080674 16 17 18 19 16 H 0.000000 17 H 1.800503 0.000000 18 H 2.097092 3.735136 0.000000 19 H 3.729599 5.100689 1.801813 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500391 0.7584595 0.6541720 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8369156801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000505 0.000247 0.000337 Rot= 1.000000 -0.000024 0.000052 -0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.104323189516E-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=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.08D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001655506 -0.000818359 -0.001592450 2 8 0.002196872 -0.000368444 -0.000486502 3 8 0.000315365 -0.000459736 -0.000413491 4 6 0.000126670 -0.000153532 -0.000303295 5 6 -0.000026938 0.000074021 -0.000031136 6 6 -0.000459352 0.000291617 0.000342517 7 6 -0.000704199 0.000275613 0.000410577 8 6 -0.000699341 0.000081043 0.000360988 9 6 -0.000217269 -0.000125915 -0.000057415 10 1 0.000047735 -0.000021353 -0.000054068 11 1 0.000016381 0.000009255 -0.000011626 12 1 -0.000086536 0.000004511 0.000052712 13 1 -0.000009092 -0.000024316 -0.000015772 14 6 -0.001055909 0.000489609 0.000690522 15 6 -0.000763879 0.000553340 0.000823171 16 1 -0.000075607 0.000044002 0.000031534 17 1 -0.000128819 0.000035008 0.000110272 18 1 -0.000065939 0.000055297 0.000049985 19 1 -0.000065651 0.000058339 0.000093477 ------------------------------------------------------------------- Cartesian Forces: Max 0.002196872 RMS 0.000547607 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 = 0.005580079 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 3.45562 # 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 16 0 2.108951 -0.302408 -0.374061 2 8 0 1.966844 1.100091 -0.509926 3 8 0 1.808210 -1.429766 -1.168891 4 6 0 -2.546240 -1.182473 -0.239887 5 6 0 -1.478227 -1.392162 0.554954 6 6 0 -0.574209 -0.300812 0.950929 7 6 0 -0.876049 1.053730 0.424136 8 6 0 -2.049060 1.192192 -0.452381 9 6 0 -2.838349 0.145451 -0.763281 10 1 0 -3.219760 -1.990918 -0.522809 11 1 0 -1.242507 -2.383723 0.941571 12 1 0 -2.247471 2.191169 -0.842280 13 1 0 -3.706426 0.249372 -1.411549 14 6 0 -0.104195 2.124374 0.688012 15 6 0 0.493000 -0.557307 1.735724 16 1 0 0.776656 2.098197 1.315942 17 1 0 -0.288639 3.104466 0.269895 18 1 0 1.137235 0.207816 2.145546 19 1 0 0.724805 -1.545683 2.105906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.416212 0.000000 3 O 1.411785 2.619080 0.000000 4 C 4.739548 5.064676 4.459308 0.000000 5 C 3.862445 4.383356 3.711297 1.347736 0.000000 6 C 2.992482 3.248627 3.382912 2.466632 1.471425 7 C 3.374382 2.992768 3.988827 2.868983 2.522325 8 C 4.419164 4.017372 4.718748 2.435441 2.831865 9 C 4.982755 4.905650 4.923042 1.456932 2.439658 10 H 5.591811 6.037827 5.100274 1.089614 2.133780 11 H 4.158729 4.954163 3.830268 2.130391 1.090059 12 H 5.041385 4.365932 5.446687 3.440000 3.922278 13 H 5.932913 5.807120 5.769714 2.183805 3.395091 14 C 3.451852 2.602578 4.442667 4.214239 3.777790 15 C 2.669731 3.156285 3.305715 3.678430 2.444777 16 H 3.223976 2.397198 4.436781 4.921893 4.224478 17 H 4.215436 3.116543 5.198667 4.871805 4.660048 18 H 2.748268 2.921632 3.757309 4.603388 3.454064 19 H 3.100295 3.922418 3.451304 4.041584 2.698587 6 7 8 9 10 6 C 0.000000 7 C 1.484386 0.000000 8 C 2.524583 1.470853 0.000000 9 C 2.874717 2.466891 1.347332 0.000000 10 H 3.468040 3.957217 3.392298 2.183431 0.000000 11 H 2.187516 3.495442 3.921835 3.442376 2.491633 12 H 3.496480 2.185949 1.090571 2.130807 4.305492 13 H 3.961665 3.468107 2.134426 1.088397 2.458781 14 C 2.484263 1.345982 2.439664 3.673961 5.301741 15 C 1.349307 2.487971 3.782938 4.223362 4.576111 16 H 2.777286 2.148875 3.454343 4.604851 6.006098 17 H 3.484433 2.138775 2.697695 4.040327 5.931508 18 H 2.148221 2.780672 4.227374 4.926503 5.562190 19 H 2.138016 3.485402 4.662093 4.877318 4.761089 11 12 13 14 15 11 H 0.000000 12 H 5.012156 0.000000 13 H 4.305957 2.494633 0.000000 14 C 4.656499 2.634366 4.571636 0.000000 15 C 2.641677 4.659443 5.309543 2.940367 0.000000 16 H 4.929988 3.716438 5.563757 1.082072 2.703402 17 H 5.610813 2.430651 4.760261 1.081398 4.020970 18 H 3.718710 4.931230 6.009635 2.709012 1.080929 19 H 2.434810 5.611620 5.935530 4.020818 1.080580 16 17 18 19 16 H 0.000000 17 H 1.800457 0.000000 18 H 2.095662 3.733867 0.000000 19 H 3.728886 5.101165 1.801785 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5436622 0.7540649 0.6509965 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4422699696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000507 0.000252 0.000322 Rot= 1.000000 -0.000022 0.000049 -0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.106942017791E-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 16 0.001523115 -0.000780669 -0.001363850 2 8 0.002013995 -0.000361592 -0.000410217 3 8 0.000286279 -0.000391546 -0.000406045 4 6 0.000119730 -0.000139219 -0.000278668 5 6 -0.000012730 0.000072805 -0.000041038 6 6 -0.000422478 0.000275006 0.000301775 7 6 -0.000659684 0.000255649 0.000371315 8 6 -0.000672213 0.000074532 0.000348257 9 6 -0.000220511 -0.000112898 -0.000029937 10 1 0.000045893 -0.000018508 -0.000049467 11 1 0.000017416 0.000009473 -0.000012719 12 1 -0.000083414 0.000002931 0.000051805 13 1 -0.000011425 -0.000022124 -0.000010831 14 6 -0.000953898 0.000442144 0.000584740 15 6 -0.000670126 0.000515524 0.000700498 16 1 -0.000070029 0.000041679 0.000028877 17 1 -0.000114121 0.000031102 0.000091423 18 1 -0.000060730 0.000052456 0.000046115 19 1 -0.000055069 0.000053254 0.000077970 ------------------------------------------------------------------- Cartesian Forces: Max 0.002013995 RMS 0.000495717 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 = 0.005560003 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 3.72145 # 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 16 0 2.116151 -0.306248 -0.380256 2 8 0 1.985829 1.096765 -0.513617 3 8 0 1.810899 -1.433336 -1.172838 4 6 0 -2.544702 -1.184311 -0.243338 5 6 0 -1.478376 -1.391332 0.554295 6 6 0 -0.579242 -0.297338 0.954772 7 6 0 -0.884210 1.057245 0.428785 8 6 0 -2.057613 1.193303 -0.447914 9 6 0 -2.841422 0.143974 -0.763592 10 1 0 -3.213778 -1.994890 -0.530592 11 1 0 -1.239776 -2.382757 0.939523 12 1 0 -2.260204 2.192687 -0.834586 13 1 0 -3.708810 0.245942 -1.413126 14 6 0 -0.116331 2.129731 0.695183 15 6 0 0.484589 -0.550761 1.744324 16 1 0 0.767202 2.103589 1.319275 17 1 0 -0.305716 3.110962 0.282161 18 1 0 1.128872 0.215834 2.151092 19 1 0 0.717301 -1.537962 2.116813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.415350 0.000000 3 O 1.411273 2.620417 0.000000 4 C 4.744818 5.079573 4.460633 0.000000 5 C 3.869292 4.396791 3.715385 1.347637 0.000000 6 C 3.007911 3.267916 3.395584 2.466824 1.471614 7 C 3.393498 3.021060 4.003973 2.869417 2.522759 8 C 4.435487 4.045128 4.731822 2.435602 2.832009 9 C 4.992713 4.926728 4.929451 1.457069 2.439649 10 H 5.593055 6.049341 5.096587 1.089594 2.133749 11 H 4.161244 4.962178 3.830155 2.130320 1.090071 12 H 5.059998 4.396915 5.462265 3.440150 3.922428 13 H 5.941541 5.827686 5.774505 2.183845 3.395033 14 C 3.474845 2.635772 4.460849 4.214343 3.777949 15 C 2.689911 3.172752 3.323834 3.678150 2.444578 16 H 3.242744 2.420380 4.450817 4.921459 4.224013 17 H 4.240467 3.153003 5.219935 4.872225 4.660454 18 H 2.766770 2.934465 3.772722 4.603134 3.454053 19 H 3.115968 3.933206 3.468243 4.041787 2.698881 6 7 8 9 10 6 C 0.000000 7 C 1.484776 0.000000 8 C 2.524900 1.471050 0.000000 9 C 2.874890 2.467085 1.347257 0.000000 10 H 3.468252 3.957628 3.392363 2.183501 0.000000 11 H 2.187581 3.495839 3.921994 3.442418 2.491659 12 H 3.496807 2.186023 1.090563 2.130746 4.305521 13 H 3.961855 3.468316 2.134380 1.088418 2.458709 14 C 2.484419 1.345672 2.439702 3.673878 5.301811 15 C 1.348834 2.487958 3.782917 4.223109 4.575880 16 H 2.776729 2.148248 3.454151 4.604411 6.005643 17 H 3.484785 2.138670 2.698068 4.040597 5.931873 18 H 2.147598 2.779714 4.226578 4.925828 5.562134 19 H 2.137875 3.485595 4.662379 4.877515 4.761399 11 12 13 14 15 11 H 0.000000 12 H 5.012327 0.000000 13 H 4.305943 2.494591 0.000000 14 C 4.656649 2.634454 4.571601 0.000000 15 C 2.641467 4.659525 5.309315 2.940551 0.000000 16 H 4.929450 3.716483 5.563412 1.082037 2.702982 17 H 5.611198 2.431127 4.760608 1.081326 4.021283 18 H 3.719014 4.930320 6.008970 2.707989 1.080846 19 H 2.435127 5.611955 5.935760 4.020939 1.080495 16 17 18 19 16 H 0.000000 17 H 1.800433 0.000000 18 H 2.094360 3.732654 0.000000 19 H 3.728197 5.101471 1.801768 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5376589 0.7496661 0.6477575 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0522577842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.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) = -0.109314124182E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001398329 -0.000741093 -0.001161147 2 8 0.001845456 -0.000353685 -0.000341946 3 8 0.000259591 -0.000331318 -0.000394801 4 6 0.000110015 -0.000124768 -0.000252467 5 6 0.000001666 0.000070451 -0.000052001 6 6 -0.000384509 0.000257494 0.000261007 7 6 -0.000614200 0.000236541 0.000331970 8 6 -0.000642056 0.000067778 0.000332128 9 6 -0.000223675 -0.000100834 -0.000003770 10 1 0.000043411 -0.000015716 -0.000044592 11 1 0.000018475 0.000009640 -0.000014095 12 1 -0.000079720 0.000001263 0.000050178 13 1 -0.000013668 -0.000020101 -0.000006168 14 6 -0.000863545 0.000401059 0.000493336 15 6 -0.000587219 0.000478230 0.000593706 16 1 -0.000064793 0.000039461 0.000025822 17 1 -0.000101727 0.000027702 0.000075962 18 1 -0.000055820 0.000049351 0.000042185 19 1 -0.000046013 0.000048544 0.000064693 ------------------------------------------------------------------- Cartesian Forces: Max 0.001845456 RMS 0.000448686 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 = 0.005670720 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 3.98728 # 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 16 0 2.123442 -0.310289 -0.386063 2 8 0 2.005025 1.093232 -0.516993 3 8 0 1.813591 -1.436667 -1.177053 4 6 0 -2.543162 -1.186136 -0.246763 5 6 0 -1.478328 -1.390451 0.553411 6 6 0 -0.584278 -0.293740 0.958412 7 6 0 -0.892582 1.060814 0.433349 8 6 0 -2.066583 1.194440 -0.443220 9 6 0 -2.844866 0.142502 -0.763576 10 1 0 -3.207672 -1.998899 -0.538344 11 1 0 -1.236586 -2.381752 0.937027 12 1 0 -2.273612 2.194224 -0.826471 13 1 0 -3.711780 0.242512 -1.414079 14 6 0 -0.128459 2.135120 0.701856 15 6 0 0.476477 -0.544068 1.752369 16 1 0 0.757487 2.109280 1.322482 17 1 0 -0.322576 3.117283 0.293443 18 1 0 1.120345 0.224076 2.156678 19 1 0 0.710379 -1.530168 2.126795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.414580 0.000000 3 O 1.410816 2.621586 0.000000 4 C 4.750127 5.094560 4.462006 0.000000 5 C 3.875837 4.410010 3.719324 1.347551 0.000000 6 C 3.023183 3.287095 3.408265 2.466991 1.471777 7 C 3.412882 3.049644 4.019226 2.869800 2.523136 8 C 4.452392 4.073534 4.745207 2.435748 2.832133 9 C 5.003162 4.948347 4.936189 1.457189 2.439636 10 H 5.594227 6.060852 5.092851 1.089576 2.133722 11 H 4.163090 4.969680 3.829634 2.130257 1.090082 12 H 5.079432 4.428848 5.478276 3.440284 3.922556 13 H 5.950817 5.848961 5.779753 2.183880 3.394981 14 C 3.497807 2.668872 4.478786 4.214429 3.778073 15 C 2.709250 3.188606 3.341575 3.677906 2.444407 16 H 3.261790 2.443844 4.465061 4.921034 4.223559 17 H 4.265323 3.189250 5.240613 4.872600 4.660795 18 H 2.785189 2.947305 3.788459 4.602880 3.454021 19 H 3.130384 3.943088 3.484427 4.041987 2.699166 6 7 8 9 10 6 C 0.000000 7 C 1.485112 0.000000 8 C 2.525169 1.471226 0.000000 9 C 2.875032 2.467253 1.347192 0.000000 10 H 3.468435 3.957988 3.392425 2.183564 0.000000 11 H 2.187638 3.496183 3.922133 3.442451 2.491681 12 H 3.497087 2.186094 1.090555 2.130693 4.305550 13 H 3.962013 3.468499 2.134340 1.088437 2.458650 14 C 2.484543 1.345405 2.439755 3.673811 5.301864 15 C 1.348418 2.487927 3.782879 4.222875 4.575680 16 H 2.776217 2.147689 3.453984 4.603998 6.005189 17 H 3.485074 2.138584 2.698435 4.040861 5.932197 18 H 2.147025 2.778826 4.225824 4.925184 5.562058 19 H 2.137758 3.485747 4.662616 4.877688 4.761701 11 12 13 14 15 11 H 0.000000 12 H 5.012475 0.000000 13 H 4.305931 2.494552 0.000000 14 C 4.656757 2.634570 4.571580 0.000000 15 C 2.641297 4.659575 5.309105 2.940675 0.000000 16 H 4.928922 3.716554 5.563087 1.082009 2.702595 17 H 5.611506 2.431621 4.760949 1.081261 4.021496 18 H 3.719276 4.929463 6.008334 2.707048 1.080776 19 H 2.435450 5.612226 5.935964 4.021000 1.080416 16 17 18 19 16 H 0.000000 17 H 1.800424 0.000000 18 H 2.093213 3.731530 0.000000 19 H 3.727562 5.101664 1.801759 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5320438 0.7452710 0.6444583 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6674257494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000513 0.000262 0.000291 Rot= 1.000000 -0.000019 0.000041 -0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.111463741912E-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 16 0.001281781 -0.000700164 -0.000984364 2 8 0.001690952 -0.000344703 -0.000280832 3 8 0.000235547 -0.000278926 -0.000380164 4 6 0.000098484 -0.000110632 -0.000226096 5 6 0.000015473 0.000067381 -0.000063020 6 6 -0.000346952 0.000239723 0.000221674 7 6 -0.000569097 0.000218412 0.000293791 8 6 -0.000610053 0.000061125 0.000313991 9 6 -0.000226453 -0.000090009 0.000020359 10 1 0.000040490 -0.000013078 -0.000039720 11 1 0.000019444 0.000009832 -0.000015592 12 1 -0.000075649 -0.000000386 0.000048076 13 1 -0.000015730 -0.000018279 -0.000001873 14 6 -0.000783211 0.000364890 0.000414879 15 6 -0.000514368 0.000442447 0.000501242 16 1 -0.000059888 0.000037278 0.000022612 17 1 -0.000091173 0.000024681 0.000063334 18 1 -0.000051269 0.000046125 0.000038284 19 1 -0.000038327 0.000044283 0.000053419 ------------------------------------------------------------------- Cartesian Forces: Max 0.001690952 RMS 0.000406350 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 = 0.005890440 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 4.25311 # 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 16 0 2.130808 -0.314516 -0.391478 2 8 0 2.024417 1.089496 -0.520027 3 8 0 1.816285 -1.439762 -1.181510 4 6 0 -2.541654 -1.187934 -0.250120 5 6 0 -1.478064 -1.389527 0.552267 6 6 0 -0.589274 -0.290036 0.961796 7 6 0 -0.901128 1.064430 0.437782 8 6 0 -2.075943 1.195593 -0.438331 9 6 0 -2.848707 0.141043 -0.763197 10 1 0 -3.201518 -2.002913 -0.545974 11 1 0 -1.232897 -2.380720 0.934013 12 1 0 -2.287636 2.195757 -0.818001 13 1 0 -3.715386 0.239094 -1.414341 14 6 0 -0.140586 2.140548 0.708041 15 6 0 0.468661 -0.537247 1.759860 16 1 0 0.747555 2.115251 1.325503 17 1 0 -0.339291 3.123467 0.303835 18 1 0 1.111687 0.232519 2.162262 19 1 0 0.704019 -1.522315 2.135882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.413893 0.000000 3 O 1.410409 2.622599 0.000000 4 C 4.755496 5.109652 4.463467 0.000000 5 C 3.882043 4.422979 3.723068 1.347475 0.000000 6 C 3.038222 3.306099 3.420869 2.467134 1.471918 7 C 3.432462 3.078448 4.034528 2.870136 2.523463 8 C 4.469830 4.102546 4.758871 2.435880 2.832241 9 C 5.014108 4.970516 4.943286 1.457295 2.439621 10 H 5.595378 6.072402 5.089145 1.089560 2.133699 11 H 4.164209 4.976618 3.828622 2.130201 1.090092 12 H 5.099612 4.461660 5.494662 3.440404 3.922665 13 H 5.960765 5.870973 5.785513 2.183911 3.394932 14 C 3.520726 2.701870 4.496484 4.214498 3.778167 15 C 2.727746 3.203834 3.358910 3.677691 2.444259 16 H 3.281034 2.467495 4.479444 4.920622 4.223120 17 H 4.290056 3.225353 5.260781 4.872931 4.661077 18 H 2.803470 2.960094 3.804444 4.602628 3.453973 19 H 3.143574 3.952070 3.499863 4.042179 2.699436 6 7 8 9 10 6 C 0.000000 7 C 1.485403 0.000000 8 C 2.525398 1.471383 0.000000 9 C 2.875147 2.467399 1.347137 0.000000 10 H 3.468593 3.958303 3.392484 2.183623 0.000000 11 H 2.187689 3.496480 3.922253 3.442478 2.491701 12 H 3.497325 2.186161 1.090546 2.130646 4.305578 13 H 3.962144 3.468659 2.134306 1.088456 2.458600 14 C 2.484644 1.345174 2.439818 3.673756 5.301899 15 C 1.348052 2.487887 3.782828 4.222656 4.575507 16 H 2.775752 2.147191 3.453841 4.603615 6.004738 17 H 3.485314 2.138513 2.698790 4.041112 5.932478 18 H 2.146497 2.778008 4.225113 4.924571 5.561964 19 H 2.137661 3.485870 4.662809 4.877836 4.761990 11 12 13 14 15 11 H 0.000000 12 H 5.012601 0.000000 13 H 4.305920 2.494518 0.000000 14 C 4.656831 2.634706 4.571568 0.000000 15 C 2.641158 4.659598 5.308909 2.940764 0.000000 16 H 4.928409 3.716649 5.562783 1.081986 2.702257 17 H 5.611750 2.432121 4.761277 1.081201 4.021645 18 H 3.719501 4.928658 6.007726 2.706201 1.080717 19 H 2.435773 5.612440 5.936143 4.021027 1.080345 16 17 18 19 16 H 0.000000 17 H 1.800428 0.000000 18 H 2.092233 3.730505 0.000000 19 H 3.726996 5.101783 1.801758 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5268295 0.7408869 0.6411027 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2883063850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000517 0.000267 0.000277 Rot= 1.000000 -0.000017 0.000036 -0.000091 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.113413541219E-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=4.98D-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 16 0.001173750 -0.000658380 -0.000832099 2 8 0.001549549 -0.000334765 -0.000226200 3 8 0.000214156 -0.000233791 -0.000362759 4 6 0.000086057 -0.000097148 -0.000200646 5 6 0.000027988 0.000063950 -0.000073264 6 6 -0.000310964 0.000222176 0.000184888 7 6 -0.000525384 0.000201304 0.000257735 8 6 -0.000577232 0.000054816 0.000295081 9 6 -0.000228447 -0.000080534 0.000041878 10 1 0.000037319 -0.000010656 -0.000035053 11 1 0.000020224 0.000010105 -0.000017070 12 1 -0.000071373 -0.000001946 0.000045720 13 1 -0.000017525 -0.000016671 0.000001988 14 6 -0.000711280 0.000332545 0.000347602 15 6 -0.000450570 0.000408611 0.000421456 16 1 -0.000055281 0.000035098 0.000019380 17 1 -0.000082063 0.000021951 0.000053004 18 1 -0.000047093 0.000042861 0.000034474 19 1 -0.000031832 0.000040471 0.000043887 ------------------------------------------------------------------- Cartesian Forces: Max 0.001549549 RMS 0.000368378 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 = 0.006211003 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 4.51894 # 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 16 0 2.138235 -0.318912 -0.396510 2 8 0 2.043988 1.085565 -0.522692 3 8 0 1.818985 -1.442628 -1.186177 4 6 0 -2.540209 -1.189696 -0.253378 5 6 0 -1.477571 -1.388567 0.550835 6 6 0 -0.594194 -0.286245 0.964885 7 6 0 -0.909809 1.068081 0.442049 8 6 0 -2.085668 1.196752 -0.433271 9 6 0 -2.852962 0.139603 -0.762431 10 1 0 -3.195384 -2.006906 -0.553411 11 1 0 -1.228684 -2.379668 0.930434 12 1 0 -2.302227 2.197266 -0.809230 13 1 0 -3.719666 0.235697 -1.413863 14 6 0 -0.152711 2.146014 0.713741 15 6 0 0.461141 -0.530317 1.766802 16 1 0 0.737456 2.121478 1.328279 17 1 0 -0.355904 3.129542 0.313414 18 1 0 1.102930 0.241143 2.167801 19 1 0 0.698202 -1.514413 2.144107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.413280 0.000000 3 O 1.410047 2.623471 0.000000 4 C 4.760945 5.124861 4.465049 0.000000 5 C 3.887889 4.435670 3.726582 1.347408 0.000000 6 C 3.052971 3.324869 3.433325 2.467258 1.472041 7 C 3.452174 3.107402 4.049827 2.870431 2.523748 8 C 4.487755 4.132119 4.772788 2.436001 2.832335 9 C 5.025553 4.993239 4.950767 1.457389 2.439605 10 H 5.596556 6.084023 5.085538 1.089544 2.133679 11 H 4.164570 4.982951 3.827058 2.130152 1.090102 12 H 5.120468 4.495282 5.511379 3.440511 3.922758 13 H 5.971399 5.893740 5.791828 2.183939 3.394888 14 C 3.543579 2.734740 4.513937 4.214550 3.778234 15 C 2.745406 3.218425 3.375816 3.677500 2.444130 16 H 3.300391 2.491231 4.493890 4.920223 4.222698 17 H 4.314691 3.261348 5.280498 4.873218 4.661310 18 H 2.821561 2.972775 3.820601 4.602377 3.453914 19 H 3.155575 3.960157 3.514556 4.042361 2.699693 6 7 8 9 10 6 C 0.000000 7 C 1.485654 0.000000 8 C 2.525592 1.471525 0.000000 9 C 2.875239 2.467526 1.347090 0.000000 10 H 3.468730 3.958578 3.392540 2.183677 0.000000 11 H 2.187735 3.496738 3.922358 3.442499 2.491718 12 H 3.497526 2.186226 1.090537 2.130605 4.305605 13 H 3.962252 3.468799 2.134277 1.088473 2.458560 14 C 2.484727 1.344974 2.439889 3.673708 5.301913 15 C 1.347729 2.487841 3.782767 4.222451 4.575355 16 H 2.775334 2.146749 3.453723 4.603259 6.004293 17 H 3.485513 2.138453 2.699130 4.041346 5.932717 18 H 2.146014 2.777258 4.224443 4.923987 5.561854 19 H 2.137580 3.485969 4.662963 4.877961 4.762265 11 12 13 14 15 11 H 0.000000 12 H 5.012709 0.000000 13 H 4.305910 2.494488 0.000000 14 C 4.656874 2.634860 4.571563 0.000000 15 C 2.641045 4.659598 5.308724 2.940833 0.000000 16 H 4.927910 3.716766 5.562503 1.081968 2.701975 17 H 5.611939 2.432620 4.761588 1.081146 4.021750 18 H 3.719698 4.927902 6.007144 2.705449 1.080669 19 H 2.436094 5.612605 5.936295 4.021036 1.080279 16 17 18 19 16 H 0.000000 17 H 1.800438 0.000000 18 H 2.091418 3.729584 0.000000 19 H 3.726503 5.101853 1.801762 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220258 0.7365199 0.6376952 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9154007935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000521 0.000271 0.000262 Rot= 1.000000 -0.000016 0.000031 -0.000093 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.115184159392E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001074259 -0.000616240 -0.000702091 2 8 0.001419978 -0.000324029 -0.000177517 3 8 0.000195286 -0.000195084 -0.000343322 4 6 0.000073523 -0.000084537 -0.000176866 5 6 0.000038667 0.000060418 -0.000082150 6 6 -0.000277320 0.000205192 0.000151383 7 6 -0.000483727 0.000185221 0.000224423 8 6 -0.000544422 0.000048987 0.000276349 9 6 -0.000229310 -0.000072384 0.000060471 10 1 0.000034068 -0.000008469 -0.000030735 11 1 0.000020736 0.000010490 -0.000018418 12 1 -0.000067032 -0.000003382 0.000043301 13 1 -0.000018975 -0.000015275 0.000005377 14 6 -0.000646315 0.000303232 0.000289729 15 6 -0.000394786 0.000376823 0.000352769 16 1 -0.000050919 0.000032904 0.000016162 17 1 -0.000074077 0.000019456 0.000044495 18 1 -0.000043275 0.000039607 0.000030800 19 1 -0.000026360 0.000037072 0.000035842 ------------------------------------------------------------------- Cartesian Forces: Max 0.001419978 RMS 0.000334352 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 = 0.006623987 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 4.78476 # 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 16 0 2.145713 -0.323458 -0.401171 2 8 0 2.063712 1.081450 -0.524961 3 8 0 1.821694 -1.445273 -1.191024 4 6 0 -2.538852 -1.191412 -0.256514 5 6 0 -1.476847 -1.387572 0.549102 6 6 0 -0.599014 -0.282382 0.967650 7 6 0 -0.918598 1.071758 0.446124 8 6 0 -2.095737 1.197910 -0.428056 9 6 0 -2.857642 0.138186 -0.761262 10 1 0 -3.189321 -2.010858 -0.560609 11 1 0 -1.223941 -2.378599 0.926262 12 1 0 -2.317340 2.198740 -0.800188 13 1 0 -3.724640 0.232327 -1.412615 14 6 0 -0.164819 2.151511 0.718957 15 6 0 0.453912 -0.523296 1.773198 16 1 0 0.727248 2.127926 1.330742 17 1 0 -0.372437 3.135522 0.322239 18 1 0 1.094103 0.249925 2.173253 19 1 0 0.692904 -1.506474 2.151502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.412733 0.000000 3 O 1.409726 2.624222 0.000000 4 C 4.766490 5.140191 4.466779 0.000000 5 C 3.893366 4.448060 3.729845 1.347349 0.000000 6 C 3.067391 3.343357 3.445579 2.467364 1.472148 7 C 3.471965 3.136442 4.065082 2.870691 2.523995 8 C 4.506127 4.162207 4.786940 2.436111 2.832416 9 C 5.037494 5.016504 4.958651 1.457473 2.439587 10 H 5.597797 6.095736 5.082084 1.089530 2.133661 11 H 4.164163 4.988652 3.824904 2.130108 1.090112 12 H 5.141940 4.529647 5.528398 3.440608 3.922837 13 H 5.982723 5.917260 5.798730 2.183964 3.394846 14 C 3.566331 2.767438 4.531128 4.214583 3.778277 15 C 2.762246 3.232367 3.392268 3.677329 2.444017 16 H 3.319766 2.514932 4.508311 4.919837 4.222289 17 H 4.339234 3.297239 5.299798 4.873466 4.661499 18 H 2.839421 2.985286 3.836854 4.602128 3.453846 19 H 3.166436 3.967357 3.528512 4.042531 2.699935 6 7 8 9 10 6 C 0.000000 7 C 1.485873 0.000000 8 C 2.525755 1.471653 0.000000 9 C 2.875311 2.467636 1.347049 0.000000 10 H 3.468847 3.958816 3.392593 2.183727 0.000000 11 H 2.187778 3.496960 3.922450 3.442516 2.491734 12 H 3.497693 2.186289 1.090528 2.130569 4.305632 13 H 3.962338 3.468923 2.134252 1.088490 2.458528 14 C 2.484795 1.344800 2.439967 3.673666 5.301907 15 C 1.347443 2.487792 3.782695 4.222255 4.575221 16 H 2.774957 2.146357 3.453628 4.602932 6.003854 17 H 3.485679 2.138401 2.699453 4.041564 5.932915 18 H 2.145571 2.776572 4.223809 4.923429 5.561733 19 H 2.137513 3.486049 4.663082 4.878061 4.762523 11 12 13 14 15 11 H 0.000000 12 H 5.012801 0.000000 13 H 4.305900 2.494462 0.000000 14 C 4.656888 2.635029 4.571564 0.000000 15 C 2.640955 4.659574 5.308547 2.940891 0.000000 16 H 4.927424 3.716906 5.562249 1.081952 2.701750 17 H 5.612079 2.433115 4.761882 1.081096 4.021826 18 H 3.719873 4.927187 6.006584 2.704790 1.080629 19 H 2.436414 5.612723 5.936418 4.021036 1.080218 16 17 18 19 16 H 0.000000 17 H 1.800454 0.000000 18 H 2.090764 3.728761 0.000000 19 H 3.726083 5.101890 1.801769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5176402 0.7321751 0.6342406 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5491628666 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000524 0.000276 0.000248 Rot= 1.000000 -0.000014 0.000026 -0.000094 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.116794007872E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000983124 -0.000574219 -0.000591706 2 8 0.001300879 -0.000312653 -0.000134309 3 8 0.000178720 -0.000161899 -0.000322584 4 6 0.000061465 -0.000072898 -0.000155201 5 6 0.000047207 0.000056961 -0.000089345 6 6 -0.000246496 0.000188950 0.000121535 7 6 -0.000444505 0.000170120 0.000194165 8 6 -0.000512245 0.000043696 0.000258470 9 6 -0.000228803 -0.000065453 0.000076043 10 1 0.000030871 -0.000006513 -0.000026835 11 1 0.000020932 0.000010998 -0.000019567 12 1 -0.000062731 -0.000004692 0.000040954 13 1 -0.000020033 -0.000014078 0.000008292 14 6 -0.000587082 0.000276375 0.000239592 15 6 -0.000346026 0.000347021 0.000293737 16 1 -0.000046766 0.000030695 0.000012975 17 1 -0.000066968 0.000017156 0.000037419 18 1 -0.000039783 0.000036399 0.000027306 19 1 -0.000021759 0.000034034 0.000029059 ------------------------------------------------------------------- Cartesian Forces: Max 0.001300879 RMS 0.000303828 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 = 0.007143215 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 5.05059 # 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 16 0 2.153235 -0.328135 -0.405476 2 8 0 2.083562 1.077161 -0.526809 3 8 0 1.824419 -1.447704 -1.196023 4 6 0 -2.537603 -1.193080 -0.259515 5 6 0 -1.475898 -1.386546 0.547060 6 6 0 -0.603717 -0.278460 0.970075 7 6 0 -0.927467 1.075452 0.449987 8 6 0 -2.106134 1.199062 -0.422691 9 6 0 -2.862752 0.136794 -0.759679 10 1 0 -3.183372 -2.014753 -0.567543 11 1 0 -1.218679 -2.377510 0.921485 12 1 0 -2.332944 2.200171 -0.790887 13 1 0 -3.730319 0.228987 -1.410580 14 6 0 -0.176889 2.157026 0.723679 15 6 0 0.446969 -0.516200 1.779056 16 1 0 0.717001 2.134554 1.332817 17 1 0 -0.388894 3.141411 0.330350 18 1 0 1.085236 0.258839 2.178579 19 1 0 0.688104 -1.498510 2.158099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.412244 0.000000 3 O 1.409439 2.624871 0.000000 4 C 4.772148 5.155638 4.468681 0.000000 5 C 3.898483 4.460135 3.732850 1.347297 0.000000 6 C 3.081460 3.361523 3.457594 2.467454 1.472242 7 C 3.491790 3.165506 4.080262 2.870917 2.524210 8 C 4.524915 4.192762 4.801318 2.436213 2.832487 9 C 5.049925 5.040291 4.966950 1.457549 2.439568 10 H 5.599136 6.107551 5.078828 1.089517 2.133647 11 H 4.163000 4.993706 3.822149 2.130069 1.090121 12 H 5.163979 4.564692 5.545700 3.440696 3.922903 13 H 5.994733 5.941520 5.806241 2.183987 3.394807 14 C 3.588941 2.799904 4.548029 4.214599 3.778296 15 C 2.778290 3.245651 3.408249 3.677174 2.443918 16 H 3.339052 2.538460 4.522607 4.919462 4.221892 17 H 4.363670 3.333000 5.318698 4.873674 4.661646 18 H 2.857010 2.997571 3.853131 4.601883 3.453775 19 H 3.176209 3.973677 3.541740 4.042688 2.700165 6 7 8 9 10 6 C 0.000000 7 C 1.486063 0.000000 8 C 2.525891 1.471769 0.000000 9 C 2.875364 2.467732 1.347013 0.000000 10 H 3.468948 3.959020 3.392644 2.183774 0.000000 11 H 2.187818 3.497150 3.922531 3.442530 2.491749 12 H 3.497831 2.186350 1.090518 2.130539 4.305659 13 H 3.962405 3.469033 2.134232 1.088506 2.458503 14 C 2.484851 1.344647 2.440050 3.673629 5.301880 15 C 1.347187 2.487741 3.782612 4.222065 4.575103 16 H 2.774620 2.146010 3.453555 4.602631 6.003418 17 H 3.485816 2.138355 2.699760 4.041765 5.933073 18 H 2.145166 2.775943 4.223206 4.922892 5.561602 19 H 2.137458 3.486114 4.663168 4.878137 4.762767 11 12 13 14 15 11 H 0.000000 12 H 5.012880 0.000000 13 H 4.305890 2.494441 0.000000 14 C 4.656873 2.635213 4.571571 0.000000 15 C 2.640887 4.659528 5.308373 2.940945 0.000000 16 H 4.926943 3.717067 5.562020 1.081939 2.701582 17 H 5.612172 2.433606 4.762160 1.081050 4.021883 18 H 3.720033 4.926505 6.006040 2.704220 1.080597 19 H 2.436734 5.612797 5.936512 4.021034 1.080162 16 17 18 19 16 H 0.000000 17 H 1.800473 0.000000 18 H 2.090267 3.728033 0.000000 19 H 3.725732 5.101907 1.801779 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5136778 0.7278565 0.6307439 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1899902396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.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) = -0.118259280529E-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 16 0.000899972 -0.000532768 -0.000498255 2 8 0.001190964 -0.000300747 -0.000096117 3 8 0.000164226 -0.000133360 -0.000301201 4 6 0.000050251 -0.000062254 -0.000135805 5 6 0.000053509 0.000053669 -0.000094769 6 6 -0.000218668 0.000173549 0.000095416 7 6 -0.000407879 0.000155944 0.000167018 8 6 -0.000481114 0.000038934 0.000241844 9 6 -0.000226828 -0.000059575 0.000088704 10 1 0.000027818 -0.000004767 -0.000023379 11 1 0.000020801 0.000011618 -0.000020488 12 1 -0.000058534 -0.000005893 0.000038769 13 1 -0.000020693 -0.000013057 0.000010761 14 6 -0.000532582 0.000251560 0.000195756 15 6 -0.000303418 0.000319078 0.000243122 16 1 -0.000042794 0.000028478 0.000009823 17 1 -0.000060540 0.000015027 0.000031457 18 1 -0.000036589 0.000033260 0.000024002 19 1 -0.000017902 0.000031303 0.000023341 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190964 RMS 0.000276376 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007786025 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 5.31642 # 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 16 0 2.160798 -0.332923 -0.409445 2 8 0 2.103504 1.072711 -0.528212 3 8 0 1.827167 -1.449928 -1.201145 4 6 0 -2.536476 -1.194693 -0.262376 5 6 0 -1.474737 -1.385489 0.544710 6 6 0 -0.608296 -0.274492 0.972152 7 6 0 -0.936395 1.079153 0.453627 8 6 0 -2.116848 1.200206 -0.417173 9 6 0 -2.868291 0.135428 -0.757681 10 1 0 -3.177566 -2.018579 -0.574203 11 1 0 -1.212920 -2.376397 0.916108 12 1 0 -2.349019 2.201555 -0.781321 13 1 0 -3.736701 0.225681 -1.407754 14 6 0 -0.188889 2.162543 0.727886 15 6 0 0.440303 -0.509049 1.784386 16 1 0 0.706792 2.141318 1.334414 17 1 0 -0.405259 3.147209 0.337767 18 1 0 1.076353 0.267859 2.183745 19 1 0 0.683773 -1.490532 2.163929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.411805 0.000000 3 O 1.409183 2.625434 0.000000 4 C 4.777935 5.171190 4.470774 0.000000 5 C 3.903258 4.471880 3.735603 1.347250 0.000000 6 C 3.095175 3.379335 3.469344 2.467531 1.472325 7 C 3.511618 3.194532 4.095339 2.871114 2.524395 8 C 4.544095 4.223737 4.815919 2.436306 2.832550 9 C 5.062841 5.064572 4.975675 1.457617 2.439550 10 H 5.600599 6.119468 5.075803 1.089505 2.133634 11 H 4.161112 4.998107 3.818800 2.130036 1.090130 12 H 5.186552 4.600360 5.563283 3.440777 3.922960 13 H 6.007425 5.966493 5.814377 2.184008 3.394770 14 C 3.611357 2.832063 4.564601 4.214596 3.778291 15 C 2.793567 3.258268 3.423746 3.677031 2.443833 16 H 3.358132 2.561660 4.536667 4.919096 4.221501 17 H 4.387971 3.368583 5.337194 4.873845 4.661755 18 H 2.874299 3.009574 3.869366 4.601642 3.453702 19 H 3.184951 3.979130 3.554254 4.042832 2.700384 6 7 8 9 10 6 C 0.000000 7 C 1.486228 0.000000 8 C 2.526002 1.471875 0.000000 9 C 2.875401 2.467814 1.346983 0.000000 10 H 3.469034 3.959195 3.392691 2.183818 0.000000 11 H 2.187856 3.497311 3.922603 3.442541 2.491765 12 H 3.497942 2.186410 1.090509 2.130513 4.305685 13 H 3.962454 3.469130 2.134215 1.088521 2.458484 14 C 2.484896 1.344514 2.440140 3.673595 5.301830 15 C 1.346960 2.487691 3.782517 4.221877 4.574997 16 H 2.774317 2.145704 3.453505 4.602355 6.002983 17 H 3.485930 2.138313 2.700054 4.041949 5.933190 18 H 2.144795 2.775367 4.222627 4.922371 5.561466 19 H 2.137412 3.486167 4.663222 4.878187 4.762997 11 12 13 14 15 11 H 0.000000 12 H 5.012947 0.000000 13 H 4.305881 2.494425 0.000000 14 C 4.656828 2.635411 4.571582 0.000000 15 C 2.640841 4.659458 5.308196 2.940999 0.000000 16 H 4.926462 3.717250 5.561815 1.081929 2.701470 17 H 5.612220 2.434096 4.762423 1.081007 4.021928 18 H 3.720184 4.925848 6.005509 2.703736 1.080571 19 H 2.437060 5.612828 5.936573 4.021034 1.080111 16 17 18 19 16 H 0.000000 17 H 1.800494 0.000000 18 H 2.089925 3.727393 0.000000 19 H 3.725448 5.101911 1.801791 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5101424 0.7235665 0.6272102 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8382238226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000531 0.000282 0.000218 Rot= 1.000000 -0.000011 0.000016 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.119594106627E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.89D-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=8.17D-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 16 0.000824311 -0.000492271 -0.000419189 2 8 0.001089106 -0.000288399 -0.000062484 3 8 0.000151576 -0.000108673 -0.000279730 4 6 0.000040063 -0.000052562 -0.000118657 5 6 0.000057655 0.000050571 -0.000098519 6 6 -0.000193812 0.000158998 0.000072868 7 6 -0.000373833 0.000142608 0.000142820 8 6 -0.000451258 0.000034676 0.000226655 9 6 -0.000223460 -0.000054581 0.000098736 10 1 0.000024964 -0.000003202 -0.000020355 11 1 0.000020359 0.000012329 -0.000021171 12 1 -0.000054479 -0.000007011 0.000036797 13 1 -0.000020967 -0.000012191 0.000012832 14 6 -0.000482039 0.000228486 0.000157054 15 6 -0.000266198 0.000292852 0.000199829 16 1 -0.000038987 0.000026268 0.000006693 17 1 -0.000054656 0.000013054 0.000026366 18 1 -0.000033664 0.000030212 0.000020923 19 1 -0.000014684 0.000028835 0.000018532 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089106 RMS 0.000251602 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 45 Maximum DWI gradient std dev = 0.008568379 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 5.58225 # 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 16 0 2.168403 -0.337803 -0.413094 2 8 0 2.123501 1.068113 -0.529147 3 8 0 1.829950 -1.451947 -1.206368 4 6 0 -2.535485 -1.196249 -0.265100 5 6 0 -1.473379 -1.384400 0.542056 6 6 0 -0.612747 -0.270491 0.973881 7 6 0 -0.945365 1.082853 0.457037 8 6 0 -2.127872 1.201339 -0.411490 9 6 0 -2.874257 0.134090 -0.755264 10 1 0 -3.171925 -2.022326 -0.580594 11 1 0 -1.206695 -2.375257 0.910138 12 1 0 -2.365552 2.202894 -0.771467 13 1 0 -3.743783 0.222410 -1.404134 14 6 0 -0.200780 2.168041 0.731551 15 6 0 0.433902 -0.501861 1.789200 16 1 0 0.696709 2.148171 1.335432 17 1 0 -0.421502 3.152905 0.344491 18 1 0 1.067477 0.276956 2.188721 19 1 0 0.679883 -1.482554 2.169027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.411412 0.000000 3 O 1.408954 2.625929 0.000000 4 C 4.783868 5.186830 4.473074 0.000000 5 C 3.907717 4.483285 3.738119 1.347209 0.000000 6 C 3.108541 3.396765 3.480818 2.467595 1.472397 7 C 3.531421 3.223463 4.110291 2.871284 2.524552 8 C 4.563654 4.255087 4.830747 2.436393 2.832607 9 C 5.076237 5.089314 4.984834 1.457680 2.439531 10 H 5.602212 6.131476 5.073035 1.089493 2.133624 11 H 4.158539 5.001854 3.814880 2.130007 1.090139 12 H 5.209637 4.636599 5.581150 3.440851 3.923009 13 H 6.020792 5.992148 5.823150 2.184027 3.394736 14 C 3.633524 2.863824 4.580798 4.214572 3.778262 15 C 2.808114 3.270213 3.438755 3.676898 2.443760 16 H 3.376876 2.584360 4.550366 4.918732 4.221112 17 H 4.412096 3.403917 5.355265 4.873979 4.661826 18 H 2.891264 3.021245 3.885498 4.601403 3.453630 19 H 3.192725 3.983727 3.566074 4.042962 2.700594 6 7 8 9 10 6 C 0.000000 7 C 1.486372 0.000000 8 C 2.526092 1.471972 0.000000 9 C 2.875423 2.467883 1.346957 0.000000 10 H 3.469108 3.959341 3.392736 2.183860 0.000000 11 H 2.187894 3.497445 3.922666 3.442550 2.491781 12 H 3.498028 2.186469 1.090499 2.130491 4.305711 13 H 3.962486 3.469216 2.134201 1.088535 2.458471 14 C 2.484931 1.344396 2.440234 3.673562 5.301755 15 C 1.346755 2.487640 3.782408 4.221687 4.574902 16 H 2.774044 2.145434 3.453475 4.602101 6.002544 17 H 3.486022 2.138274 2.700336 4.042118 5.933265 18 H 2.144455 2.774840 4.222066 4.921862 5.561325 19 H 2.137373 3.486210 4.663244 4.878210 4.763213 11 12 13 14 15 11 H 0.000000 12 H 5.013005 0.000000 13 H 4.305874 2.494415 0.000000 14 C 4.656750 2.635625 4.571598 0.000000 15 C 2.640818 4.659362 5.308013 2.941058 0.000000 16 H 4.925974 3.717454 5.561632 1.081921 2.701415 17 H 5.612225 2.434587 4.762672 1.080967 4.021967 18 H 3.720332 4.925205 6.004982 2.703336 1.080551 19 H 2.437396 5.612817 5.936599 4.021039 1.080063 16 17 18 19 16 H 0.000000 17 H 1.800514 0.000000 18 H 2.089740 3.726839 0.000000 19 H 3.725229 5.101908 1.801803 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5070374 0.7193068 0.6236445 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4941567550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000533 0.000284 0.000202 Rot= 1.000000 -0.000009 0.000010 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.120810798488E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-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 16 0.000755549 -0.000453069 -0.000352241 2 8 0.000994402 -0.000275664 -0.000032949 3 8 0.000140576 -0.000087147 -0.000258578 4 6 0.000030926 -0.000043748 -0.000103590 5 6 0.000059850 0.000047644 -0.000100813 6 6 -0.000171758 0.000145282 0.000053614 7 6 -0.000342256 0.000130060 0.000121297 8 6 -0.000422772 0.000030869 0.000212937 9 6 -0.000218866 -0.000050300 0.000106501 10 1 0.000022328 -0.000001790 -0.000017729 11 1 0.000019644 0.000013106 -0.000021643 12 1 -0.000050572 -0.000008081 0.000035060 13 1 -0.000020895 -0.000011456 0.000014566 14 6 -0.000434857 0.000206913 0.000122519 15 6 -0.000233734 0.000268213 0.000162908 16 1 -0.000035356 0.000024080 0.000003596 17 1 -0.000049214 0.000011222 0.000021964 18 1 -0.000030983 0.000027275 0.000018086 19 1 -0.000012011 0.000026591 0.000014496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994402 RMS 0.000229166 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 = 0.009516185 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 5.84808 # 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 16 0 2.176053 -0.342757 -0.416439 2 8 0 2.143514 1.063380 -0.529591 3 8 0 1.832778 -1.453762 -1.211673 4 6 0 -2.534641 -1.197746 -0.267688 5 6 0 -1.471845 -1.383281 0.539104 6 6 0 -0.617072 -0.266468 0.975264 7 6 0 -0.954358 1.086540 0.460208 8 6 0 -2.139202 1.202462 -0.405626 9 6 0 -2.880651 0.132782 -0.752424 10 1 0 -3.166470 -2.025985 -0.586727 11 1 0 -1.200037 -2.374085 0.903586 12 1 0 -2.382538 2.204188 -0.761292 13 1 0 -3.751562 0.219177 -1.399716 14 6 0 -0.212516 2.173500 0.734634 15 6 0 0.427752 -0.494655 1.793512 16 1 0 0.686846 2.155061 1.335756 17 1 0 -0.437584 3.158489 0.350507 18 1 0 1.058624 0.286102 2.193485 19 1 0 0.676401 -1.474592 2.173428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.411058 0.000000 3 O 1.408747 2.626366 0.000000 4 C 4.789966 5.202541 4.475600 0.000000 5 C 3.911894 4.494339 3.740417 1.347172 0.000000 6 C 3.121571 3.413784 3.492009 2.467647 1.472462 7 C 3.551179 3.252238 4.125100 2.871427 2.524685 8 C 4.583584 4.286767 4.845809 2.436473 2.832658 9 C 5.090115 5.114480 4.994441 1.457737 2.439514 10 H 5.603999 6.143563 5.070549 1.089482 2.133616 11 H 4.155328 5.004948 3.810418 2.129982 1.090146 12 H 5.233221 4.673358 5.599315 3.440921 3.923051 13 H 6.034834 6.018449 5.832575 2.184046 3.394703 14 C 3.655377 2.895084 4.596561 4.214524 3.778205 15 C 2.821969 3.281481 3.453277 3.676772 2.443699 16 H 3.395146 2.606370 4.563568 4.918367 4.220719 17 H 4.435992 3.438913 5.372877 4.874074 4.661860 18 H 2.907889 3.032539 3.901480 4.601166 3.453561 19 H 3.199596 3.987485 3.577226 4.043078 2.700798 6 7 8 9 10 6 C 0.000000 7 C 1.486498 0.000000 8 C 2.526162 1.472061 0.000000 9 C 2.875430 2.467942 1.346934 0.000000 10 H 3.469171 3.959460 3.392778 2.183900 0.000000 11 H 2.187930 3.497552 3.922723 3.442559 2.491799 12 H 3.498091 2.186526 1.090489 2.130474 4.305738 13 H 3.962501 3.469292 2.134190 1.088548 2.458463 14 C 2.484957 1.344292 2.440333 3.673529 5.301651 15 C 1.346572 2.487590 3.782283 4.221492 4.574815 16 H 2.773798 2.145197 3.453463 4.601863 6.002093 17 H 3.486096 2.138238 2.700608 4.042269 5.933295 18 H 2.144143 2.774355 4.221515 4.921359 5.561181 19 H 2.137342 3.486243 4.663234 4.878204 4.763417 11 12 13 14 15 11 H 0.000000 12 H 5.013054 0.000000 13 H 4.305867 2.494409 0.000000 14 C 4.656638 2.635855 4.571616 0.000000 15 C 2.640819 4.659239 5.307818 2.941125 0.000000 16 H 4.925471 3.717680 5.561468 1.081916 2.701418 17 H 5.612184 2.435084 4.762907 1.080931 4.022005 18 H 3.720482 4.924567 6.004454 2.703020 1.080536 19 H 2.437746 5.612762 5.936587 4.021054 1.080018 16 17 18 19 16 H 0.000000 17 H 1.800535 0.000000 18 H 2.089719 3.726367 0.000000 19 H 3.725074 5.101905 1.801815 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5043669 0.7150780 0.6200516 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1580546833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000534 0.000284 0.000185 Rot= 1.000000 -0.000008 0.000005 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.121920148065E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.24D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000693084 -0.000415394 -0.000295412 2 8 0.000906154 -0.000262593 -0.000007061 3 8 0.000131050 -0.000068238 -0.000238075 4 6 0.000022765 -0.000035699 -0.000090392 5 6 0.000060373 0.000044857 -0.000101912 6 6 -0.000152262 0.000132334 0.000037261 7 6 -0.000312970 0.000118255 0.000102112 8 6 -0.000395661 0.000027482 0.000200635 9 6 -0.000213298 -0.000046638 0.000112418 10 1 0.000019907 -0.000000508 -0.000015455 11 1 0.000018697 0.000013931 -0.000021943 12 1 -0.000046812 -0.000009127 0.000033559 13 1 -0.000020525 -0.000010836 0.000016034 14 6 -0.000390626 0.000186666 0.000091419 15 6 -0.000205476 0.000245058 0.000131545 16 1 -0.000031923 0.000021930 0.000000533 17 1 -0.000044135 0.000009523 0.000018109 18 1 -0.000028529 0.000024464 0.000015500 19 1 -0.000009811 0.000024534 0.000011126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000906154 RMS 0.000208785 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 = 0.010654927 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 6.11391 # 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 16 0 2.183754 -0.347766 -0.419494 2 8 0 2.163501 1.058529 -0.529516 3 8 0 1.835666 -1.455369 -1.217046 4 6 0 -2.533957 -1.199182 -0.270145 5 6 0 -1.470155 -1.382133 0.535857 6 6 0 -0.621274 -0.262436 0.976305 7 6 0 -0.963357 1.090205 0.463134 8 6 0 -2.150838 1.203574 -0.399560 9 6 0 -2.887473 0.131505 -0.749155 10 1 0 -3.161216 -2.029547 -0.592617 11 1 0 -1.192983 -2.372878 0.896458 12 1 0 -2.399975 2.205440 -0.750754 13 1 0 -3.760040 0.215990 -1.394488 14 6 0 -0.224046 2.178893 0.737084 15 6 0 0.421835 -0.487450 1.797340 16 1 0 0.677305 2.161935 1.335259 17 1 0 -0.453450 3.163941 0.355781 18 1 0 1.049802 0.295266 2.198023 19 1 0 0.673287 -1.466659 2.177167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410738 0.000000 3 O 1.408560 2.626758 0.000000 4 C 4.796250 5.218298 4.478376 0.000000 5 C 3.915822 4.505031 3.742523 1.347139 0.000000 6 C 3.134281 3.430367 3.502917 2.467688 1.472520 7 C 3.570869 3.280792 4.139744 2.871546 2.524795 8 C 4.603883 4.318732 4.861118 2.436547 2.832704 9 C 5.104481 5.140034 5.004511 1.457790 2.439497 10 H 5.605985 6.155714 5.068374 1.089472 2.133609 11 H 4.151526 5.007389 3.805448 2.129962 1.090153 12 H 5.257297 4.710590 5.617794 3.440986 3.923087 13 H 6.049555 6.045360 5.842674 2.184064 3.394672 14 C 3.676844 2.925725 4.611821 4.214450 3.778119 15 C 2.835176 3.292068 3.467319 3.676651 2.443649 16 H 3.412792 2.627483 4.576128 4.917991 4.220313 17 H 4.459595 3.473463 5.389978 4.874129 4.661856 18 H 2.924163 3.043413 3.917269 4.600929 3.453497 19 H 3.205632 3.990419 3.587747 4.043179 2.700998 6 7 8 9 10 6 C 0.000000 7 C 1.486608 0.000000 8 C 2.526213 1.472143 0.000000 9 C 2.875423 2.467990 1.346914 0.000000 10 H 3.469223 3.959552 3.392817 2.183939 0.000000 11 H 2.187966 3.497635 3.922775 3.442568 2.491819 12 H 3.498131 2.186583 1.090478 2.130461 4.305766 13 H 3.962499 3.469358 2.134182 1.088561 2.458460 14 C 2.484976 1.344199 2.440438 3.673493 5.301514 15 C 1.346405 2.487541 3.782140 4.221287 4.574737 16 H 2.773577 2.144989 3.453469 4.601638 6.001623 17 H 3.486155 2.138203 2.700871 4.042403 5.933278 18 H 2.143856 2.773910 4.220966 4.920854 5.561034 19 H 2.137315 3.486269 4.663191 4.878166 4.763608 11 12 13 14 15 11 H 0.000000 12 H 5.013097 0.000000 13 H 4.305862 2.494410 0.000000 14 C 4.656486 2.636102 4.571634 0.000000 15 C 2.640846 4.659083 5.307605 2.941206 0.000000 16 H 4.924943 3.717929 5.561317 1.081913 2.701486 17 H 5.612095 2.435591 4.763128 1.080897 4.022049 18 H 3.720638 4.923922 6.003915 2.702792 1.080525 19 H 2.438117 5.612662 5.936532 4.021082 1.079976 16 17 18 19 16 H 0.000000 17 H 1.800556 0.000000 18 H 2.089873 3.725979 0.000000 19 H 3.724987 5.101906 1.801827 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021373 0.7108801 0.6164361 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8301825617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000535 0.000284 0.000167 Rot= 1.000000 -0.000005 -0.000001 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.122931732095E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-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 16 0.000636325 -0.000379428 -0.000247004 2 8 0.000823864 -0.000249243 0.000015593 3 8 0.000122845 -0.000051493 -0.000218443 4 6 0.000015468 -0.000028329 -0.000078802 5 6 0.000059500 0.000042162 -0.000102102 6 6 -0.000135051 0.000120102 0.000023427 7 6 -0.000285808 0.000107179 0.000084935 8 6 -0.000369877 0.000024485 0.000189668 9 6 -0.000207031 -0.000043493 0.000116878 10 1 0.000017681 0.000000666 -0.000013485 11 1 0.000017564 0.000014794 -0.000022114 12 1 -0.000043185 -0.000010177 0.000032282 13 1 -0.000019898 -0.000010320 0.000017302 14 6 -0.000349039 0.000167592 0.000063165 15 6 -0.000180950 0.000223294 0.000105009 16 1 -0.000028721 0.000019825 -0.000002502 17 1 -0.000039376 0.000007953 0.000014697 18 1 -0.000026294 0.000021791 0.000013172 19 1 -0.000008018 0.000022641 0.000008322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823864 RMS 0.000190233 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 = 0.012017546 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 6.37973 # 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 16 0 2.191514 -0.352812 -0.422268 2 8 0 2.183414 1.053577 -0.528895 3 8 0 1.838630 -1.456762 -1.222473 4 6 0 -2.533446 -1.200552 -0.272475 5 6 0 -1.468329 -1.380957 0.532315 6 6 0 -0.625357 -0.258408 0.977004 7 6 0 -0.972342 1.093835 0.465802 8 6 0 -2.162779 1.204675 -0.393269 9 6 0 -2.894730 0.130265 -0.745442 10 1 0 -3.156187 -2.033004 -0.598277 11 1 0 -1.185567 -2.371636 0.888754 12 1 0 -2.417864 2.206655 -0.739805 13 1 0 -3.769224 0.212855 -1.388427 14 6 0 -0.235307 2.184193 0.738838 15 6 0 0.416132 -0.480269 1.800702 16 1 0 0.668195 2.168739 1.333799 17 1 0 -0.469037 3.169242 0.360264 18 1 0 1.041017 0.304418 2.202324 19 1 0 0.670503 -1.458776 2.180283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410449 0.000000 3 O 1.408389 2.627114 0.000000 4 C 4.802744 5.234082 4.481427 0.000000 5 C 3.919536 4.515346 3.744463 1.347110 0.000000 6 C 3.146687 3.446481 3.513543 2.467719 1.472572 7 C 3.590465 3.309054 4.154200 2.871640 2.524881 8 C 4.624551 4.350933 4.876689 2.436617 2.832747 9 C 5.119344 5.165940 5.015068 1.457840 2.439482 10 H 5.608202 6.167912 5.066544 1.089463 2.133604 11 H 4.147180 5.009176 3.800005 2.129946 1.090160 12 H 5.281862 4.748245 5.636606 3.441049 3.923119 13 H 6.064968 6.072850 5.853476 2.184082 3.394643 14 C 3.697841 2.955614 4.626500 4.214344 3.778001 15 C 2.847775 3.301968 3.480894 3.676531 2.443612 16 H 3.429649 2.647471 4.587886 4.917595 4.219888 17 H 4.482829 3.507440 5.406504 4.874140 4.661813 18 H 2.940081 3.053828 3.932833 4.600690 3.453439 19 H 3.210903 3.992550 3.597676 4.043265 2.701196 6 7 8 9 10 6 C 0.000000 7 C 1.486704 0.000000 8 C 2.526247 1.472219 0.000000 9 C 2.875402 2.468026 1.346898 0.000000 10 H 3.469265 3.959617 3.392853 2.183976 0.000000 11 H 2.188002 3.497691 3.922821 3.442578 2.491842 12 H 3.498149 2.186639 1.090468 2.130452 4.305794 13 H 3.962480 3.469415 2.134176 1.088573 2.458462 14 C 2.484987 1.344116 2.440547 3.673450 5.301336 15 C 1.346254 2.487493 3.781974 4.221066 4.574663 16 H 2.773378 2.144807 3.453491 4.601418 6.001121 17 H 3.486199 2.138169 2.701129 4.042518 5.933206 18 H 2.143592 2.773500 4.220412 4.920341 5.560884 19 H 2.137292 3.486288 4.663113 4.878094 4.763789 11 12 13 14 15 11 H 0.000000 12 H 5.013134 0.000000 13 H 4.305860 2.494418 0.000000 14 C 4.656291 2.636369 4.571651 0.000000 15 C 2.640900 4.658891 5.307369 2.941307 0.000000 16 H 4.924378 3.718203 5.561176 1.081912 2.701625 17 H 5.611955 2.436114 4.763336 1.080865 4.022103 18 H 3.720807 4.923260 6.003357 2.702656 1.080516 19 H 2.438515 5.612513 5.936431 4.021128 1.079936 16 17 18 19 16 H 0.000000 17 H 1.800576 0.000000 18 H 2.090221 3.725676 0.000000 19 H 3.724970 5.101917 1.801837 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5003577 0.7067132 0.6128028 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5108381243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000535 0.000282 0.000148 Rot= 1.000000 -0.000003 -0.000006 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.123854197313E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.15D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000584723 -0.000345330 -0.000205612 2 8 0.000747183 -0.000235662 0.000035403 3 8 0.000115836 -0.000036542 -0.000199819 4 6 0.000008903 -0.000021543 -0.000068577 5 6 0.000057495 0.000039526 -0.000101653 6 6 -0.000119860 0.000108536 0.000011747 7 6 -0.000260584 0.000096855 0.000069449 8 6 -0.000345357 0.000021866 0.000179944 9 6 -0.000200339 -0.000040822 0.000120249 10 1 0.000015634 0.000001739 -0.000011783 11 1 0.000016282 0.000015690 -0.000022201 12 1 -0.000039677 -0.000011244 0.000031222 13 1 -0.000019054 -0.000009899 0.000018441 14 6 -0.000309901 0.000149546 0.000037294 15 6 -0.000159740 0.000202853 0.000082644 16 1 -0.000025805 0.000017775 -0.000005504 17 1 -0.000034900 0.000006509 0.000011650 18 1 -0.000024262 0.000019259 0.000011090 19 1 -0.000006578 0.000020888 0.000006014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747183 RMS 0.000173336 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 = 0.013636509 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 6.64556 # 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 16 0 2.199339 -0.357877 -0.424768 2 8 0 2.203203 1.048543 -0.527696 3 8 0 1.841689 -1.457927 -1.227945 4 6 0 -2.533128 -1.201855 -0.274678 5 6 0 -1.466390 -1.379760 0.528476 6 6 0 -0.629326 -0.254402 0.977362 7 6 0 -0.981288 1.097415 0.468196 8 6 0 -2.175024 1.205764 -0.386727 9 6 0 -2.902430 0.129066 -0.741266 10 1 0 -3.151408 -2.036343 -0.603717 11 1 0 -1.177821 -2.370361 0.880465 12 1 0 -2.436203 2.207835 -0.728393 13 1 0 -3.779130 0.209785 -1.381496 14 6 0 -0.246231 2.189366 0.739823 15 6 0 0.410621 -0.473137 1.803615 16 1 0 0.659634 2.175411 1.331224 17 1 0 -0.484266 3.174363 0.363891 18 1 0 1.032270 0.313522 2.206385 19 1 0 0.668003 -1.450962 2.182813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410187 0.000000 3 O 1.408232 2.627439 0.000000 4 C 4.809476 5.249870 4.484787 0.000000 5 C 3.923071 4.525270 3.746266 1.347084 0.000000 6 C 3.158801 3.462093 3.523886 2.467738 1.472619 7 C 3.609937 3.336941 4.168437 2.871708 2.524946 8 C 4.645587 4.383317 4.892534 2.436682 2.832788 9 C 5.134718 5.192161 5.026138 1.457888 2.439469 10 H 5.610683 6.180143 5.065101 1.089454 2.133600 11 H 4.142335 5.010304 3.794123 2.129934 1.090165 12 H 5.306912 4.786265 5.655769 3.441109 3.923148 13 H 6.081090 6.100885 5.865019 2.184100 3.394615 14 C 3.718270 2.984595 4.640503 4.214200 3.777845 15 C 2.859806 3.311174 3.494013 3.676410 2.443587 16 H 3.445540 2.666087 4.598668 4.917171 4.219433 17 H 4.505600 3.540696 5.422372 4.874103 4.661726 18 H 2.955638 3.063745 3.948141 4.600446 3.453387 19 H 3.215479 3.993898 3.607057 4.043335 2.701395 6 7 8 9 10 6 C 0.000000 7 C 1.486787 0.000000 8 C 2.526264 1.472290 0.000000 9 C 2.875366 2.468052 1.346883 0.000000 10 H 3.469298 3.959654 3.392885 2.184012 0.000000 11 H 2.188040 3.497722 3.922864 3.442589 2.491869 12 H 3.498145 2.186695 1.090457 2.130449 4.305823 13 H 3.962442 3.469462 2.134173 1.088584 2.458469 14 C 2.484992 1.344041 2.440662 3.673397 5.301110 15 C 1.346116 2.487446 3.781781 4.220826 4.574594 16 H 2.773198 2.144649 3.453528 4.601199 6.000576 17 H 3.486232 2.138136 2.701384 4.042613 5.933075 18 H 2.143347 2.773122 4.219841 4.919810 5.560729 19 H 2.137272 3.486302 4.662996 4.877983 4.763961 11 12 13 14 15 11 H 0.000000 12 H 5.013165 0.000000 13 H 4.305860 2.494433 0.000000 14 C 4.656044 2.636660 4.571664 0.000000 15 C 2.640987 4.658657 5.307102 2.941433 0.000000 16 H 4.923765 3.718505 5.561039 1.081915 2.701845 17 H 5.611758 2.436662 4.763531 1.080835 4.022173 18 H 3.720994 4.922565 6.002768 2.702621 1.080511 19 H 2.438948 5.612309 5.936276 4.021198 1.079898 16 17 18 19 16 H 0.000000 17 H 1.800595 0.000000 18 H 2.090788 3.725463 0.000000 19 H 3.725031 5.101944 1.801847 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4990410 0.7025774 0.6091570 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2003882794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.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) = -0.124695508451E-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=1.65D-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 16 0.000537797 -0.000313208 -0.000170052 2 8 0.000675878 -0.000221902 0.000052717 3 8 0.000109912 -0.000023105 -0.000182306 4 6 0.000002951 -0.000015264 -0.000059488 5 6 0.000054575 0.000036915 -0.000100807 6 6 -0.000106433 0.000097592 0.000001873 7 6 -0.000237149 0.000087344 0.000055395 8 6 -0.000322034 0.000019621 0.000171399 9 6 -0.000193460 -0.000038595 0.000122828 10 1 0.000013732 0.000002723 -0.000010302 11 1 0.000014884 0.000016624 -0.000022245 12 1 -0.000036268 -0.000012339 0.000030367 13 1 -0.000018017 -0.000009569 0.000019511 14 6 -0.000273111 0.000132393 0.000013455 15 6 -0.000141476 0.000183681 0.000063883 16 1 -0.000023231 0.000015778 -0.000008497 17 1 -0.000030683 0.000005186 0.000008903 18 1 -0.000022431 0.000016876 0.000009243 19 1 -0.000005438 0.000019249 0.000004124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675878 RMS 0.000157963 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 = 0.015563361 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 6.91138 # 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 16 0 2.207233 -0.362938 -0.426996 2 8 0 2.222811 1.043452 -0.525883 3 8 0 1.844864 -1.458851 -1.233453 4 6 0 -2.533024 -1.203084 -0.276754 5 6 0 -1.464359 -1.378546 0.524334 6 6 0 -0.633182 -0.250436 0.977376 7 6 0 -0.990169 1.100927 0.470295 8 6 0 -2.187572 1.206842 -0.379906 9 6 0 -2.910586 0.127916 -0.736600 10 1 0 -3.146913 -2.039552 -0.608945 11 1 0 -1.169780 -2.369058 0.871577 12 1 0 -2.454988 2.208983 -0.716465 13 1 0 -3.789780 0.206795 -1.373649 14 6 0 -0.256739 2.194376 0.739952 15 6 0 0.405279 -0.466081 1.806098 16 1 0 0.651746 2.181886 1.327365 17 1 0 -0.499045 3.179274 0.366580 18 1 0 1.023558 0.322540 2.210206 19 1 0 0.665739 -1.443245 2.184796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409949 0.000000 3 O 1.408087 2.627741 0.000000 4 C 4.816477 5.265639 4.488495 0.000000 5 C 3.926458 4.534782 3.747962 1.347061 0.000000 6 C 3.170627 3.477158 3.533941 2.467747 1.472661 7 C 3.629244 3.364359 4.182419 2.871750 2.524987 8 C 4.666984 4.415822 4.908666 2.436743 2.832828 9 C 5.150618 5.218656 5.037757 1.457934 2.439457 10 H 5.613467 6.192394 5.064094 1.089445 2.133598 11 H 4.137031 5.010768 3.787836 2.129928 1.090169 12 H 5.332436 4.824581 5.675298 3.441168 3.923174 13 H 6.097944 6.129433 5.877350 2.184119 3.394588 14 C 3.738018 3.012495 4.653722 4.214012 3.777646 15 C 2.871304 3.319676 3.506689 3.676284 2.443574 16 H 3.460268 2.683059 4.608285 4.916704 4.218938 17 H 4.527800 3.573055 5.437482 4.874013 4.661591 18 H 2.970825 3.073126 3.963166 4.600192 3.453344 19 H 3.219429 3.994486 3.615937 4.043388 2.701599 6 7 8 9 10 6 C 0.000000 7 C 1.486860 0.000000 8 C 2.526262 1.472357 0.000000 9 C 2.875314 2.468066 1.346871 0.000000 10 H 3.469321 3.959660 3.392914 2.184047 0.000000 11 H 2.188078 3.497725 3.922903 3.442603 2.491902 12 H 3.498116 2.186752 1.090445 2.130450 4.305853 13 H 3.962384 3.469499 2.134172 1.088594 2.458480 14 C 2.484992 1.343974 2.440783 3.673332 5.300827 15 C 1.345989 2.487400 3.781555 4.220558 4.574528 16 H 2.773036 2.144511 3.453580 4.600974 5.999971 17 H 3.486255 2.138103 2.701638 4.042687 5.932873 18 H 2.143119 2.772773 4.219244 4.919251 5.560568 19 H 2.137254 3.486310 4.662836 4.877827 4.764125 11 12 13 14 15 11 H 0.000000 12 H 5.013192 0.000000 13 H 4.305864 2.494457 0.000000 14 C 4.655738 2.636980 4.571670 0.000000 15 C 2.641110 4.658371 5.306795 2.941593 0.000000 16 H 4.923088 3.718840 5.560901 1.081922 2.702159 17 H 5.611496 2.437245 4.763713 1.080806 4.022266 18 H 3.721204 4.921824 6.002136 2.702698 1.080507 19 H 2.439427 5.612043 5.936061 4.021297 1.079862 16 17 18 19 16 H 0.000000 17 H 1.800614 0.000000 18 H 2.091607 3.725346 0.000000 19 H 3.725180 5.101991 1.801854 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982039 0.6984740 0.6055048 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8993052711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000532 0.000275 0.000106 Rot= 1.000000 0.000002 -0.000018 -0.000095 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.125463151172E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000495135 -0.000283140 -0.000139389 2 8 0.000609778 -0.000208059 0.000067855 3 8 0.000104979 -0.000010931 -0.000165936 4 6 -0.000002467 -0.000009428 -0.000051342 5 6 0.000050905 0.000034312 -0.000099773 6 6 -0.000094565 0.000087251 -0.000006481 7 6 -0.000215383 0.000078743 0.000042555 8 6 -0.000299822 0.000017765 0.000163968 9 6 -0.000186628 -0.000036800 0.000124891 10 1 0.000011956 0.000003613 -0.000009018 11 1 0.000013391 0.000017598 -0.000022280 12 1 -0.000032942 -0.000013470 0.000029708 13 1 -0.000016796 -0.000009331 0.000020570 14 6 -0.000238600 0.000115980 -0.000008648 15 6 -0.000125820 0.000165735 0.000048200 16 1 -0.000021068 0.000013827 -0.000011502 17 1 -0.000026717 0.000003983 0.000006410 18 1 -0.000020784 0.000014642 0.000007614 19 1 -0.000004554 0.000017709 0.000002596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609778 RMS 0.000144022 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 = 0.017861359 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 7.17719 # 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 16 0 2.215199 -0.367972 -0.428948 2 8 0 2.242171 1.038333 -0.523419 3 8 0 1.848175 -1.459514 -1.238986 4 6 0 -2.533161 -1.204235 -0.278695 5 6 0 -1.462259 -1.377324 0.519882 6 6 0 -0.636927 -0.246535 0.977038 7 6 0 -0.998948 1.104351 0.472073 8 6 0 -2.200414 1.207907 -0.372779 9 6 0 -2.919213 0.126823 -0.731413 10 1 0 -3.142742 -2.042613 -0.613961 11 1 0 -1.161480 -2.367735 0.862071 12 1 0 -2.474203 2.210104 -0.703967 13 1 0 -3.801200 0.203906 -1.364826 14 6 0 -0.266740 2.199180 0.739126 15 6 0 0.400085 -0.459137 1.808167 16 1 0 0.644667 2.188093 1.322046 17 1 0 -0.513268 3.183937 0.368232 18 1 0 1.014877 0.331427 2.213788 19 1 0 0.663660 -1.435658 2.186269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409733 0.000000 3 O 1.407953 2.628024 0.000000 4 C 4.823778 5.281362 4.492597 0.000000 5 C 3.929728 4.543861 3.749579 1.347040 0.000000 6 C 3.182164 3.491627 3.543701 2.467743 1.472701 7 C 3.648330 3.391196 4.196098 2.871764 2.525005 8 C 4.688730 4.448371 4.925091 2.436801 2.832867 9 C 5.167058 5.245378 5.049959 1.457979 2.439449 10 H 5.616599 6.204652 5.063587 1.089436 2.133597 11 H 4.131312 5.010561 3.781181 2.129927 1.090172 12 H 5.358414 4.863108 5.695199 3.441226 3.923197 13 H 6.115551 6.158455 5.890521 2.184139 3.394563 14 C 3.756952 3.039115 4.666030 4.213770 3.777395 15 C 2.882297 3.327460 3.518929 3.676152 2.443577 16 H 3.473618 2.698094 4.616530 4.916182 4.218388 17 H 4.549295 3.604317 5.451715 4.873862 4.661403 18 H 2.985630 3.081926 3.977877 4.599925 3.453310 19 H 3.222822 3.994338 3.624364 4.043423 2.701810 6 7 8 9 10 6 C 0.000000 7 C 1.486923 0.000000 8 C 2.526242 1.472419 0.000000 9 C 2.875244 2.468067 1.346861 0.000000 10 H 3.469334 3.959634 3.392938 2.184081 0.000000 11 H 2.188119 3.497699 3.922940 3.442620 2.491942 12 H 3.498061 2.186810 1.090433 2.130457 4.305885 13 H 3.962303 3.469527 2.134173 1.088603 2.458497 14 C 2.484988 1.343912 2.440912 3.673250 5.300476 15 C 1.345871 2.487355 3.781290 4.220255 4.574464 16 H 2.772891 2.144393 3.453647 4.600735 5.999288 17 H 3.486269 2.138071 2.701897 4.042738 5.932593 18 H 2.142907 2.772449 4.218607 4.918652 5.560398 19 H 2.137237 3.486313 4.662626 4.877621 4.764282 11 12 13 14 15 11 H 0.000000 12 H 5.013215 0.000000 13 H 4.305871 2.494492 0.000000 14 C 4.655362 2.637334 4.571668 0.000000 15 C 2.641274 4.658025 5.306440 2.941794 0.000000 16 H 4.922328 3.719215 5.560757 1.081934 2.702584 17 H 5.611160 2.437873 4.763882 1.080779 4.022389 18 H 3.721445 4.921016 6.001445 2.702901 1.080505 19 H 2.439960 5.611704 5.935775 4.021432 1.079827 16 17 18 19 16 H 0.000000 17 H 1.800633 0.000000 18 H 2.092718 3.725335 0.000000 19 H 3.725427 5.102065 1.801860 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4978673 0.6944055 0.6018537 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6082056756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000529 0.000269 0.000082 Rot= 1.000000 0.000005 -0.000024 -0.000093 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.126164289085E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000456405 -0.000255196 -0.000112818 2 8 0.000548746 -0.000194193 0.000081107 3 8 0.000100949 0.000000150 -0.000150749 4 6 -0.000007435 -0.000003981 -0.000043958 5 6 0.000046616 0.000031697 -0.000098731 6 6 -0.000084069 0.000077508 -0.000013560 7 6 -0.000195159 0.000071187 0.000030759 8 6 -0.000278658 0.000016319 0.000157638 9 6 -0.000180003 -0.000035428 0.000126626 10 1 0.000010284 0.000004410 -0.000007897 11 1 0.000011823 0.000018612 -0.000022335 12 1 -0.000029684 -0.000014633 0.000029235 13 1 -0.000015396 -0.000009184 0.000021670 14 6 -0.000206372 0.000100132 -0.000029263 15 6 -0.000112464 0.000148985 0.000035133 16 1 -0.000019398 0.000011910 -0.000014544 17 1 -0.000022993 0.000002896 0.000004129 18 1 -0.000019311 0.000012561 0.000006181 19 1 -0.000003883 0.000016250 0.000001375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548746 RMS 0.000131445 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 = 0.020607032 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 7.44299 # 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 16 0 2.223234 -0.372951 -0.430618 2 8 0 2.261205 1.033219 -0.520267 3 8 0 1.851646 -1.459893 -1.244533 4 6 0 -2.533569 -1.205300 -0.280495 5 6 0 -1.460116 -1.376105 0.515113 6 6 0 -0.640559 -0.242725 0.976341 7 6 0 -1.007583 1.107662 0.473498 8 6 0 -2.213533 1.208959 -0.365321 9 6 0 -2.928322 0.125799 -0.725669 10 1 0 -3.138947 -2.045506 -0.618758 11 1 0 -1.152962 -2.366405 0.851924 12 1 0 -2.493819 2.211200 -0.690849 13 1 0 -3.813415 0.201140 -1.354960 14 6 0 -0.276134 2.203730 0.737240 15 6 0 0.395017 -0.452345 1.809836 16 1 0 0.638536 2.193950 1.315082 17 1 0 -0.526812 3.188309 0.368738 18 1 0 1.006228 0.340130 2.217134 19 1 0 0.661716 -1.428240 2.187267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409537 0.000000 3 O 1.407828 2.628291 0.000000 4 C 4.831409 5.297011 4.497143 0.000000 5 C 3.932911 4.552482 3.751152 1.347022 0.000000 6 C 3.193400 3.505440 3.553149 2.467727 1.472737 7 C 3.667127 3.417322 4.209414 2.871748 2.524999 8 C 4.710796 4.480867 4.941808 2.436856 2.832907 9 C 5.184046 5.272267 5.062779 1.458024 2.439444 10 H 5.620126 6.216904 5.063650 1.089427 2.133597 11 H 4.125224 5.009680 3.774197 2.129933 1.090174 12 H 5.384807 4.901734 5.715466 3.441286 3.923219 13 H 6.133931 6.187898 5.904586 2.184160 3.394539 14 C 3.774920 3.064231 4.677287 4.213465 3.777086 15 C 2.892804 3.334508 3.530735 3.676009 2.443595 16 H 3.485357 2.710877 4.623184 4.915589 4.217770 17 H 4.569933 3.634251 5.464932 4.873641 4.661154 18 H 3.000030 3.090098 3.992237 4.599638 3.453287 19 H 3.225724 3.993481 3.632380 4.043439 2.702034 6 7 8 9 10 6 C 0.000000 7 C 1.486978 0.000000 8 C 2.526201 1.472479 0.000000 9 C 2.875153 2.468055 1.346852 0.000000 10 H 3.469338 3.959572 3.392958 2.184115 0.000000 11 H 2.188162 3.497640 3.922974 3.442642 2.491991 12 H 3.497977 2.186869 1.090420 2.130470 4.305919 13 H 3.962196 3.469544 2.134176 1.088611 2.458520 14 C 2.484979 1.343854 2.441050 3.673146 5.300042 15 C 1.345761 2.487310 3.780976 4.219908 4.574400 16 H 2.772763 2.144293 3.453731 4.600476 5.998508 17 H 3.486275 2.138038 2.702165 4.042764 5.932219 18 H 2.142708 2.772149 4.217914 4.917999 5.560218 19 H 2.137220 3.486311 4.662358 4.877356 4.764434 11 12 13 14 15 11 H 0.000000 12 H 5.013234 0.000000 13 H 4.305883 2.494538 0.000000 14 C 4.654903 2.637730 4.571655 0.000000 15 C 2.641488 4.657604 5.306023 2.942048 0.000000 16 H 4.921465 3.719637 5.560601 1.081951 2.703139 17 H 5.610738 2.438561 4.764040 1.080754 4.022549 18 H 3.721724 4.920122 6.000678 2.703247 1.080503 19 H 2.440563 5.611281 5.935406 4.021611 1.079793 16 17 18 19 16 H 0.000000 17 H 1.800653 0.000000 18 H 2.094169 3.725440 0.000000 19 H 3.725789 5.102174 1.801864 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4980549 0.6903766 0.5982132 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3278803663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.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) = -0.126805876862E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.05D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000421340 -0.000229392 -0.000089721 2 8 0.000492647 -0.000180420 0.000092760 3 8 0.000097742 0.000010289 -0.000136746 4 6 -0.000011979 0.000001093 -0.000037187 5 6 0.000041770 0.000029071 -0.000097815 6 6 -0.000074771 0.000068382 -0.000019585 7 6 -0.000176365 0.000064839 0.000019860 8 6 -0.000258472 0.000015297 0.000152401 9 6 -0.000173728 -0.000034450 0.000128192 10 1 0.000008702 0.000005103 -0.000006925 11 1 0.000010190 0.000019661 -0.000022421 12 1 -0.000026477 -0.000015818 0.000028939 13 1 -0.000013802 -0.000009127 0.000022849 14 6 -0.000176474 0.000084658 -0.000048573 15 6 -0.000101131 0.000133395 0.000024267 16 1 -0.000018296 0.000010001 -0.000017665 17 1 -0.000019513 0.000001922 0.000002029 18 1 -0.000017999 0.000010640 0.000004924 19 1 -0.000003385 0.000014855 0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492647 RMS 0.000120187 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 = 0.023894859 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 7.70878 # 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 16 0 2.231329 -0.377843 -0.431997 2 8 0 2.279824 1.028152 -0.516388 3 8 0 1.855296 -1.459964 -1.250081 4 6 0 -2.534283 -1.206273 -0.282139 5 6 0 -1.457960 -1.374902 0.510022 6 6 0 -0.644074 -0.239039 0.975275 7 6 0 -1.016025 1.110834 0.474536 8 6 0 -2.226901 1.209997 -0.357514 9 6 0 -2.937921 0.124857 -0.719333 10 1 0 -3.135586 -2.048210 -0.623324 11 1 0 -1.144277 -2.365081 0.841122 12 1 0 -2.513788 2.212276 -0.677071 13 1 0 -3.826442 0.198526 -1.343985 14 6 0 -0.284813 2.207972 0.734182 15 6 0 0.390059 -0.445754 1.811118 16 1 0 0.633494 2.199369 1.306287 17 1 0 -0.539540 3.192342 0.367978 18 1 0 0.997613 0.348589 2.220244 19 1 0 0.659852 -1.421041 2.187826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409360 0.000000 3 O 1.407710 2.628545 0.000000 4 C 4.839401 5.312546 4.502185 0.000000 5 C 3.936035 4.560615 3.752714 1.347006 0.000000 6 C 3.204313 3.518524 3.562264 2.467695 1.472771 7 C 3.685548 3.442585 4.222297 2.871698 2.524965 8 C 4.733138 4.513190 4.958800 2.436909 2.832947 9 C 5.201577 5.299244 5.076247 1.458070 2.439442 10 H 5.624100 6.229133 5.064362 1.089417 2.133599 11 H 4.118817 5.008126 3.766935 2.129946 1.090174 12 H 5.411554 4.940313 5.736078 3.441346 3.923239 13 H 6.153090 6.217692 5.919591 2.184183 3.394515 14 C 3.791752 3.087599 4.687337 4.213085 3.776706 15 C 2.902835 3.340792 3.542101 3.675852 2.443632 16 H 3.495243 2.721083 4.628016 4.914907 4.217065 17 H 4.589542 3.662600 5.476980 4.873342 4.660836 18 H 3.013991 3.097584 4.006200 4.599326 3.453276 19 H 3.228200 3.991945 3.640028 4.043433 2.702274 6 7 8 9 10 6 C 0.000000 7 C 1.487025 0.000000 8 C 2.526137 1.472535 0.000000 9 C 2.875039 2.468027 1.346844 0.000000 10 H 3.469330 3.959469 3.392974 2.184149 0.000000 11 H 2.188208 3.497545 3.923007 3.442669 2.492052 12 H 3.497859 2.186931 1.090406 2.130491 4.305956 13 H 3.962057 3.469549 2.134182 1.088618 2.458548 14 C 2.484966 1.343800 2.441200 3.673017 5.299510 15 C 1.345658 2.487265 3.780602 4.219505 4.574335 16 H 2.772649 2.144209 3.453832 4.600189 5.997607 17 H 3.486274 2.138005 2.702447 4.042764 5.931738 18 H 2.142520 2.771868 4.217149 4.917275 5.560023 19 H 2.137202 3.486305 4.662023 4.877022 4.764583 11 12 13 14 15 11 H 0.000000 12 H 5.013249 0.000000 13 H 4.305901 2.494599 0.000000 14 C 4.654345 2.638178 4.571629 0.000000 15 C 2.641760 4.657095 5.305531 2.942364 0.000000 16 H 4.920473 3.720116 5.560428 1.081974 2.703847 17 H 5.610215 2.439327 4.764187 1.080729 4.022754 18 H 3.722052 4.919116 5.999813 2.703757 1.080503 19 H 2.441251 5.610759 5.934941 4.021841 1.079760 16 17 18 19 16 H 0.000000 17 H 1.800674 0.000000 18 H 2.096017 3.725676 0.000000 19 H 3.726282 5.102322 1.801866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4987922 0.6863945 0.5945951 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0593136438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000520 0.000250 0.000030 Rot= 1.000000 0.000013 -0.000038 -0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.127394730603E-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 16 0.000389738 -0.000205760 -0.000069539 2 8 0.000441326 -0.000166791 0.000103076 3 8 0.000095276 0.000019572 -0.000123956 4 6 -0.000016151 0.000005817 -0.000030885 5 6 0.000036464 0.000026452 -0.000097128 6 6 -0.000066571 0.000059871 -0.000024744 7 6 -0.000158863 0.000059884 0.000009783 8 6 -0.000239189 0.000014705 0.000148231 9 6 -0.000167892 -0.000033818 0.000129698 10 1 0.000007193 0.000005684 -0.000006072 11 1 0.000008508 0.000020725 -0.000022553 12 1 -0.000023326 -0.000017000 0.000028809 13 1 -0.000012012 -0.000009148 0.000024140 14 6 -0.000148984 0.000069337 -0.000066766 15 6 -0.000091537 0.000118947 0.000015229 16 1 -0.000017838 0.000008079 -0.000020893 17 1 -0.000016284 0.000001047 0.000000079 18 1 -0.000016825 0.000008885 0.000003816 19 1 -0.000003034 0.000013511 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441326 RMS 0.000110215 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 = 0.027819481 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 7.97455 # 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 16 0 2.239468 -0.382611 -0.433073 2 8 0 2.297921 1.023176 -0.511749 3 8 0 1.859145 -1.459701 -1.255611 4 6 0 -2.535335 -1.207143 -0.283612 5 6 0 -1.455823 -1.373729 0.504608 6 6 0 -0.647466 -0.235511 0.973832 7 6 0 -1.024215 1.113836 0.475150 8 6 0 -2.240475 1.211018 -0.349344 9 6 0 -2.948006 0.124012 -0.712373 10 1 0 -3.132725 -2.050697 -0.627637 11 1 0 -1.135484 -2.363779 0.829658 12 1 0 -2.534039 2.213334 -0.662605 13 1 0 -3.840287 0.196096 -1.331841 14 6 0 -0.292666 2.211846 0.729845 15 6 0 0.385196 -0.439416 1.812023 16 1 0 0.629679 2.204257 1.295490 17 1 0 -0.551308 3.195983 0.365835 18 1 0 0.989044 0.356735 2.223113 19 1 0 0.658018 -1.414115 2.187981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409200 0.000000 3 O 1.407600 2.628789 0.000000 4 C 4.847777 5.327921 4.507774 0.000000 5 C 3.939129 4.568231 3.754300 1.346993 0.000000 6 C 3.214873 3.530801 3.571016 2.467647 1.472804 7 C 3.703492 3.466812 4.234666 2.871611 2.524903 8 C 4.755687 4.545185 4.976037 2.436959 2.832990 9 C 5.219632 5.326209 5.090379 1.458118 2.439443 10 H 5.628572 6.241317 5.065806 1.089408 2.133603 11 H 4.112155 5.005908 3.759456 2.129967 1.090171 12 H 5.438565 4.978662 5.756988 3.441410 3.923259 13 H 6.173014 6.247737 5.935571 2.184208 3.394491 14 C 3.807268 3.108960 4.696017 4.212618 3.776244 15 C 2.912389 3.346283 3.553010 3.675676 2.443691 16 H 3.503032 2.728387 4.630798 4.914115 4.216254 17 H 4.607930 3.689086 5.487692 4.872952 4.660437 18 H 3.027461 3.104316 4.019706 4.598982 3.453280 19 H 3.230311 3.989764 3.647342 4.043404 2.702536 6 7 8 9 10 6 C 0.000000 7 C 1.487065 0.000000 8 C 2.526048 1.472590 0.000000 9 C 2.874896 2.467982 1.346838 0.000000 10 H 3.469310 3.959320 3.392984 2.184184 0.000000 11 H 2.188258 3.497409 3.923038 3.442702 2.492127 12 H 3.497703 2.186995 1.090390 2.130519 4.305996 13 H 3.961883 3.469542 2.134190 1.088624 2.458582 14 C 2.484949 1.343748 2.441365 3.672857 5.298864 15 C 1.345560 2.487220 3.780157 4.219036 4.574268 16 H 2.772550 2.144142 3.453952 4.599866 5.996560 17 H 3.486267 2.137972 2.702749 4.042734 5.931133 18 H 2.142341 2.771605 4.216293 4.916462 5.559809 19 H 2.137184 3.486293 4.661610 4.876607 4.764732 11 12 13 14 15 11 H 0.000000 12 H 5.013260 0.000000 13 H 4.305926 2.494677 0.000000 14 C 4.653671 2.638688 4.571588 0.000000 15 C 2.642098 4.656480 5.304947 2.942754 0.000000 16 H 4.919325 3.720663 5.560232 1.082004 2.704734 17 H 5.609576 2.440187 4.764327 1.080705 4.023012 18 H 3.722437 4.917972 5.998828 2.704453 1.080502 19 H 2.442039 5.610121 5.934364 4.022133 1.079729 16 17 18 19 16 H 0.000000 17 H 1.800697 0.000000 18 H 2.098324 3.726056 0.000000 19 H 3.726923 5.102518 1.801867 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5001038 0.6824697 0.5910145 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8036826461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000512 0.000236 0.000002 Rot= 1.000000 0.000017 -0.000045 -0.000083 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.127937557144E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.27D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000361430 -0.000184281 -0.000051852 2 8 0.000394593 -0.000153423 0.000112314 3 8 0.000093485 0.000028092 -0.000112364 4 6 -0.000019952 0.000010178 -0.000024948 5 6 0.000030718 0.000023846 -0.000096736 6 6 -0.000059330 0.000052020 -0.000029190 7 6 -0.000142528 0.000056504 0.000000460 8 6 -0.000220754 0.000014541 0.000145099 9 6 -0.000162574 -0.000033464 0.000131233 10 1 0.000005754 0.000006135 -0.000005324 11 1 0.000006793 0.000021771 -0.000022724 12 1 -0.000020228 -0.000018138 0.000028821 13 1 -0.000010017 -0.000009232 0.000025557 14 6 -0.000124001 0.000053953 -0.000083982 15 6 -0.000083440 0.000105611 0.000007673 16 1 -0.000018082 0.000006113 -0.000024247 17 1 -0.000013308 0.000000262 -0.000001746 18 1 -0.000015768 0.000007304 0.000002841 19 1 -0.000002791 0.000012208 -0.000000885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394593 RMS 0.000101506 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 = 0.032475424 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 8.24032 # 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 16 0 2.247629 -0.387217 -0.433836 2 8 0 2.315378 1.018342 -0.506328 3 8 0 1.863206 -1.459081 -1.261103 4 6 0 -2.536760 -1.207902 -0.284895 5 6 0 -1.453742 -1.372603 0.498881 6 6 0 -0.650725 -0.232182 0.972006 7 6 0 -1.032090 1.116637 0.475304 8 6 0 -2.254193 1.212023 -0.340811 9 6 0 -2.958560 0.123279 -0.704769 10 1 0 -3.130432 -2.052940 -0.631670 11 1 0 -1.126661 -2.362519 0.817543 12 1 0 -2.554469 2.214379 -0.647448 13 1 0 -3.854930 0.193883 -1.318486 14 6 0 -0.299582 2.215291 0.724132 15 6 0 0.380423 -0.433393 1.812558 16 1 0 0.627210 2.208514 1.282547 17 1 0 -0.561970 3.199177 0.362200 18 1 0 0.980543 0.364496 2.225732 19 1 0 0.656169 -1.407525 2.187761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409057 0.000000 3 O 1.407495 2.629024 0.000000 4 C 4.856551 5.343074 4.513954 0.000000 5 C 3.942220 4.575296 3.755951 1.346981 0.000000 6 C 3.225041 3.542182 3.579372 2.467581 1.472835 7 C 3.720843 3.489815 4.246430 2.871483 2.524809 8 C 4.778350 4.576667 4.993466 2.437008 2.833036 9 C 5.238169 5.353030 5.105173 1.458168 2.439449 10 H 5.633587 6.253425 5.068064 1.089398 2.133610 11 H 4.105314 5.003048 3.751836 2.129998 1.090166 12 H 5.465718 5.016555 5.778125 3.441478 3.923278 13 H 6.193666 6.277900 5.952534 2.184235 3.394466 14 C 3.821285 3.128055 4.703171 4.212049 3.775687 15 C 2.921451 3.350943 3.563435 3.675477 2.443773 16 H 3.508497 2.732488 4.631316 4.913195 4.215317 17 H 4.624904 3.713423 5.496904 4.872461 4.659948 18 H 3.040375 3.110217 4.032684 4.598598 3.453299 19 H 3.232112 3.986970 3.654348 4.043349 2.702825 6 7 8 9 10 6 C 0.000000 7 C 1.487099 0.000000 8 C 2.525930 1.472643 0.000000 9 C 2.874722 2.467917 1.346834 0.000000 10 H 3.469276 3.959121 3.392988 2.184218 0.000000 11 H 2.188312 3.497227 3.923068 3.442743 2.492219 12 H 3.497504 2.187064 1.090372 2.130557 4.306041 13 H 3.961668 3.469521 2.134201 1.088629 2.458622 14 C 2.484928 1.343699 2.441548 3.672661 5.298085 15 C 1.345466 2.487173 3.779628 4.218486 4.574197 16 H 2.772464 2.144089 3.454095 4.599498 5.995339 17 H 3.486254 2.137938 2.703077 4.042674 5.930388 18 H 2.142170 2.771354 4.215324 4.915542 5.559573 19 H 2.137163 3.486276 4.661107 4.876101 4.764882 11 12 13 14 15 11 H 0.000000 12 H 5.013266 0.000000 13 H 4.305957 2.494774 0.000000 14 C 4.652863 2.639271 4.571529 0.000000 15 C 2.642515 4.655740 5.304255 2.943230 0.000000 16 H 4.917992 3.721290 5.560008 1.082043 2.705824 17 H 5.608804 2.441161 4.764460 1.080682 4.023332 18 H 3.722891 4.916659 5.997698 2.705358 1.080502 19 H 2.442948 5.609349 5.933657 4.022495 1.079698 16 17 18 19 16 H 0.000000 17 H 1.800722 0.000000 18 H 2.101153 3.726595 0.000000 19 H 3.727733 5.102768 1.801866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5020104 0.6786156 0.5874889 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5623129882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000503 0.000220 -0.000028 Rot= 1.000000 0.000022 -0.000052 -0.000077 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.128440938591E-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 16 0.000336272 -0.000164899 -0.000036277 2 8 0.000352223 -0.000140430 0.000120711 3 8 0.000092302 0.000035915 -0.000101970 4 6 -0.000023407 0.000014130 -0.000019247 5 6 0.000024591 0.000021279 -0.000096676 6 6 -0.000052960 0.000044864 -0.000033072 7 6 -0.000127206 0.000054811 -0.000008175 8 6 -0.000203117 0.000014776 0.000142947 9 6 -0.000157813 -0.000033246 0.000132840 10 1 0.000004380 0.000006448 -0.000004660 11 1 0.000005067 0.000022737 -0.000022918 12 1 -0.000017205 -0.000019180 0.000028939 13 1 -0.000007827 -0.000009353 0.000027100 14 6 -0.000101623 0.000038325 -0.000100327 15 6 -0.000076581 0.000093349 0.000001291 16 1 -0.000019049 0.000004082 -0.000027718 17 1 -0.000010605 -0.000000457 -0.000003465 18 1 -0.000014804 0.000005908 0.000001977 19 1 -0.000002638 0.000010941 -0.000001302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352223 RMS 0.000094036 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 = 0.037906482 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 8.50606 # 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 16 0 2.255781 -0.391620 -0.434277 2 8 0 2.332065 1.013703 -0.500113 3 8 0 1.867487 -1.458083 -1.266532 4 6 0 -2.538587 -1.208540 -0.285964 5 6 0 -1.451760 -1.371540 0.492861 6 6 0 -0.653841 -0.229091 0.969796 7 6 0 -1.039584 1.119204 0.474970 8 6 0 -2.267975 1.213008 -0.331929 9 6 0 -2.969546 0.122674 -0.696512 10 1 0 -3.128776 -2.054910 -0.635389 11 1 0 -1.117894 -2.361320 0.804813 12 1 0 -2.574948 2.215415 -0.631621 13 1 0 -3.870324 0.191921 -1.303904 14 6 0 -0.305466 2.218247 0.716976 15 6 0 0.375741 -0.427743 1.812727 16 1 0 0.626176 2.212047 1.267363 17 1 0 -0.571393 3.201872 0.356990 18 1 0 0.972148 0.371798 2.228079 19 1 0 0.654266 -1.401335 2.187197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408931 0.000000 3 O 1.407396 2.629250 0.000000 4 C 4.865730 5.357936 4.520761 0.000000 5 C 3.945337 4.581780 3.757706 1.346971 0.000000 6 C 3.234770 3.552577 3.587294 2.467494 1.472865 7 C 3.737479 3.511401 4.257499 2.871311 2.524681 8 C 4.801008 4.607426 5.011014 2.437056 2.833086 9 C 5.257120 5.379552 5.120606 1.458220 2.439459 10 H 5.639188 6.265419 5.071212 1.089387 2.133619 11 H 4.098383 4.999583 3.744170 2.130039 1.090158 12 H 5.492861 5.053729 5.799391 3.441550 3.923297 13 H 6.214976 6.308013 5.970459 2.184265 3.394440 14 C 3.833637 3.144646 4.708655 4.211365 3.775022 15 C 2.929997 3.354728 3.573338 3.675250 2.443882 16 H 3.511448 2.733140 4.629399 4.912125 4.214234 17 H 4.640280 3.735341 5.504466 4.871856 4.659357 18 H 3.052648 3.115197 4.045046 4.598168 3.453337 19 H 3.233651 3.983598 3.661061 4.043267 2.703148 6 7 8 9 10 6 C 0.000000 7 C 1.487128 0.000000 8 C 2.525781 1.472694 0.000000 9 C 2.874511 2.467832 1.346830 0.000000 10 H 3.469228 3.958867 3.392987 2.184254 0.000000 11 H 2.188370 3.496995 3.923097 3.442793 2.492332 12 H 3.497256 2.187136 1.090352 2.130606 4.306091 13 H 3.961404 3.469486 2.134215 1.088632 2.458670 14 C 2.484904 1.343649 2.441752 3.672424 5.297155 15 C 1.345375 2.487124 3.779001 4.217842 4.574122 16 H 2.772389 2.144050 3.454262 4.599076 5.993919 17 H 3.486235 2.137903 2.703439 4.042582 5.929485 18 H 2.142004 2.771114 4.214223 4.914494 5.559311 19 H 2.137139 3.486254 4.660502 4.875489 4.765036 11 12 13 14 15 11 H 0.000000 12 H 5.013267 0.000000 13 H 4.305996 2.494893 0.000000 14 C 4.651902 2.639938 4.571451 0.000000 15 C 2.643020 4.654856 5.303437 2.943803 0.000000 16 H 4.916443 3.722009 5.559751 1.082091 2.707144 17 H 5.607880 2.442270 4.764590 1.080660 4.023722 18 H 3.723424 4.915150 5.996398 2.706493 1.080501 19 H 2.443994 5.608425 5.932804 4.022935 1.079669 16 17 18 19 16 H 0.000000 17 H 1.800751 0.000000 18 H 2.104564 3.727307 0.000000 19 H 3.728727 5.103079 1.801865 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5045252 0.6748486 0.5840384 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3365910797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000490 0.000202 -0.000059 Rot= 1.000000 0.000026 -0.000059 -0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.128911268900E-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 16 0.000314118 -0.000147501 -0.000022501 2 8 0.000313954 -0.000127941 0.000128485 3 8 0.000091667 0.000043081 -0.000092755 4 6 -0.000026542 0.000017634 -0.000013705 5 6 0.000018122 0.000018764 -0.000096919 6 6 -0.000047350 0.000038433 -0.000036522 7 6 -0.000112753 0.000054841 -0.000016140 8 6 -0.000186299 0.000015354 0.000141650 9 6 -0.000153601 -0.000033018 0.000134536 10 1 0.000003072 0.000006608 -0.000004054 11 1 0.000003363 0.000023553 -0.000023106 12 1 -0.000014289 -0.000020056 0.000029117 13 1 -0.000005477 -0.000009477 0.000028738 14 6 -0.000081935 0.000022349 -0.000115861 15 6 -0.000070726 0.000082114 -0.000004209 16 1 -0.000020696 0.000001975 -0.000031263 17 1 -0.000008182 -0.000001131 -0.000005093 18 1 -0.000013902 0.000004709 0.000001213 19 1 -0.000002544 0.000009708 -0.000001615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314118 RMS 0.000087773 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 = 0.044269480 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 8.77179 # 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 16 0 2.263889 -0.395782 -0.434391 2 8 0 2.347855 1.009308 -0.493112 3 8 0 1.871988 -1.456698 -1.271872 4 6 0 -2.540839 -1.209048 -0.286799 5 6 0 -1.449918 -1.370555 0.486582 6 6 0 -0.656800 -0.226272 0.967208 7 6 0 -1.046634 1.121511 0.474125 8 6 0 -2.281725 1.213975 -0.322730 9 6 0 -2.980909 0.122213 -0.687616 10 1 0 -3.127822 -2.056584 -0.638754 11 1 0 -1.109284 -2.360198 0.791532 12 1 0 -2.595319 2.216446 -0.615181 13 1 0 -3.886390 0.190242 -1.288116 14 6 0 -0.310248 2.220663 0.708346 15 6 0 0.371163 -0.422524 1.812532 16 1 0 0.626621 2.214771 1.249908 17 1 0 -0.579470 3.204025 0.350159 18 1 0 0.963908 0.378569 2.230126 19 1 0 0.652285 -1.395603 2.186310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408821 0.000000 3 O 1.407303 2.629468 0.000000 4 C 4.875305 5.372430 4.528217 0.000000 5 C 3.948511 4.587661 3.759607 1.346964 0.000000 6 C 3.244016 3.561903 3.594746 2.467384 1.472895 7 C 3.753284 3.531387 4.267789 2.871090 2.524517 8 C 4.823525 4.637233 5.028588 2.437103 2.833140 9 C 5.276395 5.405599 5.136626 1.458277 2.439473 10 H 5.645403 6.277256 5.075314 1.089375 2.133630 11 H 4.091468 4.995567 3.736567 2.130092 1.090146 12 H 5.519812 5.089897 5.820658 3.441629 3.923315 13 H 6.236842 6.337879 5.989290 2.184298 3.394412 14 C 3.844192 3.158543 4.712367 4.210555 3.774238 15 C 2.937991 3.357596 3.582673 3.674992 2.444022 16 H 3.511766 2.730185 4.624932 4.910887 4.212985 17 H 4.653903 3.754613 5.510260 4.871129 4.658656 18 H 3.064183 3.119161 4.056698 4.597683 3.453395 19 H 3.234964 3.979681 3.667483 4.043156 2.703509 6 7 8 9 10 6 C 0.000000 7 C 1.487152 0.000000 8 C 2.525595 1.472745 0.000000 9 C 2.874259 2.467724 1.346828 0.000000 10 H 3.469164 3.958551 3.392979 2.184290 0.000000 11 H 2.188434 3.496709 3.923125 3.442851 2.492467 12 H 3.496953 2.187212 1.090329 2.130666 4.306146 13 H 3.961088 3.469434 2.134233 1.088634 2.458724 14 C 2.484875 1.343600 2.441979 3.672143 5.296059 15 C 1.345287 2.487072 3.778265 4.217092 4.574041 16 H 2.772325 2.144024 3.454455 4.598595 5.992275 17 H 3.486211 2.137867 2.703840 4.042456 5.928410 18 H 2.141843 2.770881 4.212969 4.913300 5.559019 19 H 2.137112 3.486225 4.659785 4.874763 4.765196 11 12 13 14 15 11 H 0.000000 12 H 5.013263 0.000000 13 H 4.306042 2.495037 0.000000 14 C 4.650771 2.640699 4.571352 0.000000 15 C 2.643624 4.653812 5.302477 2.944484 0.000000 16 H 4.914654 3.722829 5.559456 1.082149 2.708714 17 H 5.606790 2.443530 4.764719 1.080638 4.024189 18 H 3.724047 4.913416 5.994905 2.707877 1.080500 19 H 2.445194 5.607333 5.931788 4.023460 1.079640 16 17 18 19 16 H 0.000000 17 H 1.800785 0.000000 18 H 2.108608 3.728202 0.000000 19 H 3.729921 5.103455 1.801865 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5076501 0.6711860 0.5806836 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1278174002 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000476 0.000180 -0.000091 Rot= 1.000000 0.000031 -0.000065 -0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.129354643199E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.23D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000294822 -0.000131913 -0.000010260 2 8 0.000279486 -0.000116149 0.000135804 3 8 0.000091515 0.000049661 -0.000084670 4 6 -0.000029405 0.000020623 -0.000008247 5 6 0.000011412 0.000016348 -0.000097403 6 6 -0.000042446 0.000032734 -0.000039654 7 6 -0.000099060 0.000056438 -0.000023476 8 6 -0.000170325 0.000016174 0.000141023 9 6 -0.000149933 -0.000032585 0.000136333 10 1 0.000001833 0.000006616 -0.000003483 11 1 0.000001719 0.000024137 -0.000023253 12 1 -0.000011527 -0.000020693 0.000029291 13 1 -0.000003029 -0.000009558 0.000030416 14 6 -0.000064950 0.000006080 -0.000130582 15 6 -0.000065625 0.000071839 -0.000009094 16 1 -0.000022920 -0.000000192 -0.000034776 17 1 -0.000006043 -0.000001786 -0.000006646 18 1 -0.000013027 0.000003709 0.000000526 19 1 -0.000002498 0.000008517 -0.000001849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294822 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 = 0.051087375 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 9.03751 # 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 16 0 2.271916 -0.399671 -0.434182 2 8 0 2.362636 1.005200 -0.485351 3 8 0 1.876703 -1.454922 -1.277098 4 6 0 -2.543529 -1.209419 -0.287375 5 6 0 -1.448262 -1.369661 0.480093 6 6 0 -0.659593 -0.223757 0.964255 7 6 0 -1.053187 1.123535 0.472762 8 6 0 -2.295336 1.214923 -0.313263 9 6 0 -2.992575 0.121907 -0.678113 10 1 0 -3.127622 -2.057939 -0.641720 11 1 0 -1.100939 -2.359170 0.777789 12 1 0 -2.615410 2.217477 -0.598217 13 1 0 -3.903019 0.188871 -1.271183 14 6 0 -0.313895 2.222499 0.698259 15 6 0 0.366709 -0.417784 1.811969 16 1 0 0.628530 2.216623 1.230234 17 1 0 -0.586139 3.205603 0.341714 18 1 0 0.955888 0.384752 2.231829 19 1 0 0.650215 -1.390383 2.185118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408727 0.000000 3 O 1.407215 2.629676 0.000000 4 C 4.885259 5.386482 4.536329 0.000000 5 C 3.951772 4.592928 3.761699 1.346958 0.000000 6 C 3.252740 3.570093 3.601698 2.467250 1.472924 7 C 3.768158 3.549623 4.277231 2.870820 2.524315 8 C 4.845753 4.665865 5.046084 2.437151 2.833200 9 C 5.295886 5.430990 5.153159 1.458337 2.439492 10 H 5.652250 6.288895 5.080414 1.089363 2.133645 11 H 4.084685 4.991078 3.729152 2.130157 1.090131 12 H 5.546379 5.124772 5.841786 3.441715 3.923333 13 H 6.259135 6.367288 6.008933 2.184332 3.394381 14 C 3.852871 3.169632 4.714253 4.209609 3.773327 15 C 2.945392 3.359506 3.591388 3.674700 2.444194 16 H 3.509416 2.723583 4.617889 4.909466 4.211556 17 H 4.665671 3.771084 5.514221 4.870271 4.657836 18 H 3.074876 3.122012 4.067539 4.597140 3.453474 19 H 3.236071 3.975249 3.673605 4.043015 2.703913 6 7 8 9 10 6 C 0.000000 7 C 1.487172 0.000000 8 C 2.525373 1.472794 0.000000 9 C 2.873963 2.467591 1.346827 0.000000 10 H 3.469084 3.958173 3.392965 2.184328 0.000000 11 H 2.188503 3.496364 3.923152 3.442918 2.492628 12 H 3.496593 2.187292 1.090303 2.130739 4.306208 13 H 3.960714 3.469364 2.134254 1.088634 2.458784 14 C 2.484841 1.343548 2.442231 3.671814 5.294785 15 C 1.345200 2.487016 3.777410 4.216227 4.573953 16 H 2.772267 2.144009 3.454674 4.598046 5.990390 17 H 3.486182 2.137828 2.704284 4.042297 5.927153 18 H 2.141684 2.770650 4.211548 4.911946 5.558694 19 H 2.137082 3.486191 4.658948 4.873914 4.765364 11 12 13 14 15 11 H 0.000000 12 H 5.013254 0.000000 13 H 4.306096 2.495207 0.000000 14 C 4.649458 2.641562 4.571231 0.000000 15 C 2.644333 4.652594 5.301362 2.945279 0.000000 16 H 4.912602 3.723759 5.559119 1.082218 2.710548 17 H 5.605522 2.444955 4.764850 1.080617 4.024736 18 H 3.724766 4.911437 5.993200 2.709520 1.080500 19 H 2.446562 5.606060 5.930599 4.024074 1.079613 16 17 18 19 16 H 0.000000 17 H 1.800824 0.000000 18 H 2.113317 3.729287 0.000000 19 H 3.731322 5.103900 1.801867 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5113742 0.6676446 0.5774441 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9370313070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 -0.000072 -0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.129776707322E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000278202 -0.000117910 0.000000719 2 8 0.000248522 -0.000105184 0.000142763 3 8 0.000091780 0.000055645 -0.000077692 4 6 -0.000032056 0.000023041 -0.000002814 5 6 0.000004535 0.000014059 -0.000097992 6 6 -0.000038179 0.000027760 -0.000042585 7 6 -0.000086096 0.000059270 -0.000030202 8 6 -0.000155283 0.000017110 0.000140811 9 6 -0.000146740 -0.000031762 0.000138182 10 1 0.000000674 0.000006477 -0.000002926 11 1 0.000000176 0.000024413 -0.000023319 12 1 -0.000008978 -0.000021024 0.000029397 13 1 -0.000000575 -0.000009556 0.000032057 14 6 -0.000050598 -0.000010255 -0.000144421 15 6 -0.000061045 0.000062439 -0.000013603 16 1 -0.000025520 -0.000002378 -0.000038125 17 1 -0.000004195 -0.000002437 -0.000008113 18 1 -0.000012149 0.000002912 -0.000000093 19 1 -0.000002475 0.000007378 -0.000002045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278202 RMS 0.000078656 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 = 0.058124954 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 9.30323 # 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 16 0 2.279828 -0.403266 -0.433658 2 8 0 2.376321 1.001411 -0.476875 3 8 0 1.881619 -1.452764 -1.282189 4 6 0 -2.546663 -1.209648 -0.287670 5 6 0 -1.446833 -1.368866 0.473451 6 6 0 -0.662211 -0.221566 0.960956 7 6 0 -1.059206 1.125265 0.470887 8 6 0 -2.308702 1.215854 -0.303591 9 6 0 -3.004462 0.121765 -0.668056 10 1 0 -3.128216 -2.058963 -0.644241 11 1 0 -1.092964 -2.358248 0.763700 12 1 0 -2.635048 2.218511 -0.580849 13 1 0 -3.920080 0.187827 -1.253204 14 6 0 -0.316420 2.223735 0.686783 15 6 0 0.362411 -0.413557 1.811027 16 1 0 0.631825 2.217568 1.208477 17 1 0 -0.591391 3.206592 0.331716 18 1 0 0.948162 0.390307 2.233136 19 1 0 0.648066 -1.385709 2.183625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408650 0.000000 3 O 1.407132 2.629873 0.000000 4 C 4.895568 5.400033 4.545091 0.000000 5 C 3.955153 4.597590 3.764027 1.346953 0.000000 6 C 3.260914 3.577109 3.608132 2.467090 1.472953 7 C 3.782031 3.566011 4.285785 2.870498 2.524075 8 C 4.867553 4.693128 5.063394 2.437199 2.833265 9 C 5.315479 5.455561 5.170114 1.458402 2.439514 10 H 5.659737 6.300303 5.086541 1.089349 2.133663 11 H 4.078155 4.986208 3.722056 2.130235 1.090111 12 H 5.572377 5.158097 5.862629 3.441808 3.923351 13 H 6.281712 6.396035 6.029269 2.184369 3.394346 14 C 3.859667 3.177897 4.714326 4.208523 3.772284 15 C 2.952153 3.360426 3.599434 3.674371 2.444399 16 H 3.504467 2.713432 4.608333 4.907856 4.209940 17 H 4.675550 3.784700 5.516345 4.869281 4.656896 18 H 3.084621 3.123659 4.077470 4.596534 3.453575 19 H 3.236976 3.970323 3.679404 4.042844 2.704363 6 7 8 9 10 6 C 0.000000 7 C 1.487188 0.000000 8 C 2.525112 1.472842 0.000000 9 C 2.873621 2.467432 1.346828 0.000000 10 H 3.468987 3.957729 3.392944 2.184367 0.000000 11 H 2.188576 3.495961 3.923179 3.442995 2.492814 12 H 3.496173 2.187376 1.090273 2.130825 4.306277 13 H 3.960280 3.469276 2.134278 1.088632 2.458851 14 C 2.484802 1.343495 2.442510 3.671435 5.293328 15 C 1.345114 2.486955 3.776431 4.215241 4.573858 16 H 2.772214 2.144003 3.454921 4.597428 5.988254 17 H 3.486147 2.137788 2.704775 4.042104 5.925710 18 H 2.141525 2.770417 4.209949 4.910424 5.558334 19 H 2.137048 3.486150 4.657988 4.872938 4.765543 11 12 13 14 15 11 H 0.000000 12 H 5.013238 0.000000 13 H 4.306156 2.495405 0.000000 14 C 4.647957 2.642528 4.571087 0.000000 15 C 2.645152 4.651195 5.300085 2.946192 0.000000 16 H 4.910276 3.724801 5.558737 1.082299 2.712650 17 H 5.604072 2.446551 4.764985 1.080597 4.025367 18 H 3.725586 4.909199 5.991272 2.711426 1.080499 19 H 2.448102 5.604601 5.929230 4.024780 1.079586 16 17 18 19 16 H 0.000000 17 H 1.800871 0.000000 18 H 2.118697 3.730560 0.000000 19 H 3.732932 5.104414 1.801872 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5156731 0.6642378 0.5743355 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7648216179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.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) = -0.130182485627E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000264024 -0.000105234 0.000010592 2 8 0.000220768 -0.000095265 0.000149382 3 8 0.000092421 0.000061101 -0.000071694 4 6 -0.000034580 0.000024861 0.000002612 5 6 -0.000002403 0.000011930 -0.000098526 6 6 -0.000034506 0.000023465 -0.000045402 7 6 -0.000073885 0.000062848 -0.000036357 8 6 -0.000141278 0.000018019 0.000140715 9 6 -0.000143927 -0.000030407 0.000140011 10 1 -0.000000402 0.000006215 -0.000002355 11 1 -0.000001233 0.000024334 -0.000023265 12 1 -0.000006700 -0.000021008 0.000029378 13 1 0.000001779 -0.000009433 0.000033580 14 6 -0.000038733 -0.000026255 -0.000157212 15 6 -0.000056760 0.000053826 -0.000017943 16 1 -0.000028266 -0.000004509 -0.000041137 17 1 -0.000002625 -0.000003098 -0.000009486 18 1 -0.000011242 0.000002310 -0.000000659 19 1 -0.000002455 0.000006300 -0.000002234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264024 RMS 0.000075611 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 = 0.064855251 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 9.56896 # 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 16 0 2.287601 -0.406554 -0.432836 2 8 0 2.388867 0.997956 -0.467746 3 8 0 1.886722 -1.450242 -1.287128 4 6 0 -2.550239 -1.209735 -0.287665 5 6 0 -1.445671 -1.368176 0.466723 6 6 0 -0.664651 -0.219706 0.957336 7 6 0 -1.064677 1.126698 0.468519 8 6 0 -2.321729 1.216769 -0.293786 9 6 0 -3.016482 0.121793 -0.657512 10 1 0 -3.129627 -2.059653 -0.646274 11 1 0 -1.085461 -2.357436 0.749394 12 1 0 -2.654077 2.219555 -0.563212 13 1 0 -3.937433 0.187118 -1.234306 14 6 0 -0.317882 2.224371 0.674035 15 6 0 0.358302 -0.409859 1.809692 16 1 0 0.636369 2.217603 1.184846 17 1 0 -0.595279 3.206997 0.320282 18 1 0 0.940806 0.395215 2.233984 19 1 0 0.645862 -1.381599 2.181824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408588 0.000000 3 O 1.407055 2.630059 0.000000 4 C 4.906207 5.413048 4.554490 0.000000 5 C 3.958692 4.601683 3.766639 1.346950 0.000000 6 C 3.268529 3.582950 3.614048 2.466906 1.472982 7 C 3.794874 3.580521 4.293445 2.870126 2.523797 8 C 4.888807 4.718882 5.080426 2.437248 2.833336 9 C 5.335065 5.479184 5.187399 1.458470 2.439540 10 H 5.667861 6.311467 5.093705 1.089335 2.133685 11 H 4.071996 4.981068 3.715412 2.130325 1.090088 12 H 5.597644 5.189672 5.883053 3.441909 3.923369 13 H 6.304430 6.423950 6.050166 2.184407 3.394306 14 C 3.864644 3.183433 4.712666 4.207299 3.771110 15 C 2.958232 3.360336 3.606765 3.674006 2.444638 16 H 3.497093 2.699972 4.596425 4.906058 4.208135 17 H 4.683581 3.795521 5.516699 4.868161 4.655837 18 H 3.093318 3.124023 4.086403 4.595865 3.453698 19 H 3.237664 3.964917 3.684844 4.042645 2.704859 6 7 8 9 10 6 C 0.000000 7 C 1.487201 0.000000 8 C 2.524812 1.472888 0.000000 9 C 2.873232 2.467249 1.346830 0.000000 10 H 3.468873 3.957223 3.392918 2.184407 0.000000 11 H 2.188655 3.495499 3.923204 3.443080 2.493026 12 H 3.495694 2.187463 1.090241 2.130924 4.306352 13 H 3.959785 3.469171 2.134305 1.088627 2.458925 14 C 2.484757 1.343438 2.442814 3.671006 5.291690 15 C 1.345028 2.486890 3.775328 4.214132 4.573755 16 H 2.772163 2.144005 3.455194 4.596740 5.985870 17 H 3.486108 2.137745 2.705312 4.041879 5.924083 18 H 2.141366 2.770180 4.208171 4.908730 5.557939 19 H 2.137010 3.486103 4.656905 4.871835 4.765733 11 12 13 14 15 11 H 0.000000 12 H 5.013217 0.000000 13 H 4.306224 2.495631 0.000000 14 C 4.646269 2.643597 4.570920 0.000000 15 C 2.646080 4.649615 5.298645 2.947220 0.000000 16 H 4.907677 3.725955 5.558311 1.082391 2.715015 17 H 5.602440 2.448316 4.765124 1.080576 4.026078 18 H 3.726507 4.906700 5.989119 2.713586 1.080499 19 H 2.449815 5.602957 5.927682 4.025574 1.079561 16 17 18 19 16 H 0.000000 17 H 1.800925 0.000000 18 H 2.124728 3.732015 0.000000 19 H 3.734743 5.104996 1.801882 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5205110 0.6609735 0.5713674 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6111891781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_irc_pm6_3.chk" B after Tr= -0.000420 0.000109 -0.000182 Rot= 1.000000 0.000046 -0.000083 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.130576208213E-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 16 0.000252038 -0.000093641 0.000019518 2 8 0.000195975 -0.000086523 0.000155581 3 8 0.000093375 0.000066030 -0.000066572 4 6 -0.000037046 0.000026093 0.000008045 5 6 -0.000009314 0.000010003 -0.000098823 6 6 -0.000031400 0.000019767 -0.000048170 7 6 -0.000062560 0.000066568 -0.000041979 8 6 -0.000128400 0.000018762 0.000140428 9 6 -0.000141397 -0.000028443 0.000141751 10 1 -0.000001384 0.000005858 -0.000001758 11 1 -0.000002480 0.000023885 -0.000023068 12 1 -0.000004722 -0.000020640 0.000029174 13 1 0.000003947 -0.000009170 0.000034893 14 6 -0.000029143 -0.000041384 -0.000168721 15 6 -0.000052562 0.000045910 -0.000022292 16 1 -0.000030888 -0.000006505 -0.000043634 17 1 -0.000001326 -0.000003753 -0.000010744 18 1 -0.000010287 0.000001874 -0.000001190 19 1 -0.000002428 0.000005308 -0.000002438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252038 RMS 0.000073384 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 = 0.070798926 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 9.83469 # 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 -9.83469 2 -0.00761 -9.56896 3 -0.00757 -9.30323 4 -0.00753 -9.03751 5 -0.00748 -8.77179 6 -0.00744 -8.50606 7 -0.00739 -8.24032 8 -0.00733 -7.97455 9 -0.00727 -7.70878 10 -0.00721 -7.44299 11 -0.00714 -7.17719 12 -0.00706 -6.91138 13 -0.00698 -6.64556 14 -0.00688 -6.37973 15 -0.00678 -6.11391 16 -0.00667 -5.84808 17 -0.00655 -5.58225 18 -0.00642 -5.31642 19 -0.00627 -5.05059 20 -0.00611 -4.78476 21 -0.00593 -4.51894 22 -0.00574 -4.25311 23 -0.00552 -3.98728 24 -0.00529 -3.72145 25 -0.00502 -3.45562 26 -0.00474 -3.18979 27 -0.00442 -2.92396 28 -0.00407 -2.65813 29 -0.00368 -2.39231 30 -0.00327 -2.12648 31 -0.00282 -1.86065 32 -0.00234 -1.59482 33 -0.00184 -1.32900 34 -0.00134 -1.06317 35 -0.00086 -0.79735 36 -0.00044 -0.53155 37 -0.00012 -0.26577 38 0.00000 0.00000 39 -0.00018 0.26579 40 -0.00081 0.53152 41 -0.00208 0.79730 42 -0.00418 1.06311 43 -0.00725 1.32893 44 -0.01132 1.59476 45 -0.01628 1.86060 46 -0.02193 2.12644 47 -0.02800 2.39228 48 -0.03420 2.65811 49 -0.04023 2.92394 50 -0.04578 3.18971 51 -0.05059 3.45535 52 -0.05448 3.72062 53 -0.05744 3.98524 54 -0.05965 4.24968 55 -0.06133 4.51428 56 -0.06264 4.77893 57 -0.06371 5.04397 58 -0.06463 5.30937 59 -0.06543 5.57495 60 -0.06614 5.84058 61 -0.06677 6.10624 62 -0.06733 6.37192 63 -0.06784 6.63761 64 -0.06829 6.90332 65 -0.06870 7.16906 66 -0.06907 7.43482 67 -0.06941 7.70060 68 -0.06972 7.96641 69 -0.07000 8.23222 70 -0.07025 8.49805 71 -0.07047 8.76389 72 -0.07067 9.02973 73 -0.07085 9.29558 74 -0.07101 9.56143 75 -0.07115 9.82728 76 -0.07127 10.09314 77 -0.07138 10.35899 78 -0.07147 10.62484 79 -0.07155 10.89068 80 -0.07161 11.15651 81 -0.07167 11.42235 82 -0.07172 11.68818 83 -0.07176 11.95402 84 -0.07180 12.21986 -------------------------------------------------------------------------- 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 16 0 2.287601 -0.406554 -0.432836 2 8 0 2.388867 0.997956 -0.467746 3 8 0 1.886722 -1.450242 -1.287128 4 6 0 -2.550239 -1.209735 -0.287665 5 6 0 -1.445671 -1.368176 0.466723 6 6 0 -0.664651 -0.219706 0.957336 7 6 0 -1.064677 1.126698 0.468519 8 6 0 -2.321729 1.216769 -0.293786 9 6 0 -3.016482 0.121793 -0.657512 10 1 0 -3.129627 -2.059653 -0.646274 11 1 0 -1.085461 -2.357436 0.749394 12 1 0 -2.654077 2.219555 -0.563212 13 1 0 -3.937433 0.187118 -1.234306 14 6 0 -0.317882 2.224371 0.674035 15 6 0 0.358302 -0.409859 1.809692 16 1 0 0.636369 2.217603 1.184846 17 1 0 -0.595279 3.206997 0.320282 18 1 0 0.940806 0.395215 2.233984 19 1 0 0.645862 -1.381599 2.181824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408588 0.000000 3 O 1.407055 2.630059 0.000000 4 C 4.906207 5.413048 4.554490 0.000000 5 C 3.958692 4.601683 3.766639 1.346950 0.000000 6 C 3.268529 3.582950 3.614048 2.466906 1.472982 7 C 3.794874 3.580521 4.293445 2.870126 2.523797 8 C 4.888807 4.718882 5.080426 2.437248 2.833336 9 C 5.335065 5.479184 5.187399 1.458470 2.439540 10 H 5.667861 6.311467 5.093705 1.089335 2.133685 11 H 4.071996 4.981068 3.715412 2.130325 1.090088 12 H 5.597644 5.189672 5.883053 3.441909 3.923369 13 H 6.304430 6.423950 6.050166 2.184407 3.394306 14 C 3.864644 3.183433 4.712666 4.207299 3.771110 15 C 2.958232 3.360336 3.606765 3.674006 2.444638 16 H 3.497093 2.699972 4.596425 4.906058 4.208135 17 H 4.683581 3.795521 5.516699 4.868161 4.655837 18 H 3.093318 3.124023 4.086403 4.595865 3.453698 19 H 3.237664 3.964917 3.684844 4.042645 2.704859 6 7 8 9 10 6 C 0.000000 7 C 1.487201 0.000000 8 C 2.524812 1.472888 0.000000 9 C 2.873232 2.467249 1.346830 0.000000 10 H 3.468873 3.957223 3.392918 2.184407 0.000000 11 H 2.188655 3.495499 3.923204 3.443080 2.493026 12 H 3.495694 2.187463 1.090241 2.130924 4.306352 13 H 3.959785 3.469171 2.134305 1.088627 2.458925 14 C 2.484757 1.343438 2.442814 3.671006 5.291690 15 C 1.345028 2.486890 3.775328 4.214132 4.573755 16 H 2.772163 2.144005 3.455194 4.596740 5.985870 17 H 3.486108 2.137745 2.705312 4.041879 5.924083 18 H 2.141366 2.770180 4.208171 4.908730 5.557939 19 H 2.137010 3.486103 4.656905 4.871835 4.765733 11 12 13 14 15 11 H 0.000000 12 H 5.013217 0.000000 13 H 4.306224 2.495631 0.000000 14 C 4.646269 2.643597 4.570920 0.000000 15 C 2.646080 4.649615 5.298645 2.947220 0.000000 16 H 4.907677 3.725955 5.558311 1.082391 2.715015 17 H 5.602440 2.448316 4.765124 1.080576 4.026078 18 H 3.726507 4.906700 5.989119 2.713586 1.080499 19 H 2.449815 5.602957 5.927682 4.025574 1.079561 16 17 18 19 16 H 0.000000 17 H 1.800925 0.000000 18 H 2.124728 3.732015 0.000000 19 H 3.734743 5.104996 1.801882 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5205110 0.6609735 0.5713674 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18659 -1.11843 -1.09018 -1.01278 -0.99031 Alpha occ. eigenvalues -- -0.90303 -0.83589 -0.76733 -0.73671 -0.71991 Alpha occ. eigenvalues -- -0.62809 -0.60558 -0.59299 -0.56112 -0.54510 Alpha occ. eigenvalues -- -0.54124 -0.52735 -0.52364 -0.50840 -0.49100 Alpha occ. eigenvalues -- -0.48655 -0.44860 -0.44032 -0.43998 -0.42681 Alpha occ. eigenvalues -- -0.40058 -0.39697 -0.35204 -0.31919 Alpha virt. eigenvalues -- -0.02976 -0.01290 0.01531 0.03718 0.03972 Alpha virt. eigenvalues -- 0.09352 0.11225 0.13954 0.14317 0.15385 Alpha virt. eigenvalues -- 0.16796 0.18938 0.19573 0.19906 0.21106 Alpha virt. eigenvalues -- 0.21447 0.21705 0.22045 0.22288 0.22488 Alpha virt. eigenvalues -- 0.22668 0.22791 0.23884 0.30516 0.31330 Alpha virt. eigenvalues -- 0.31678 0.32812 0.35404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.855100 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.582256 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.571771 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.110237 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.194929 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.901496 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.984092 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.148149 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.155987 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853629 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.843954 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849569 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850885 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.317293 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.428325 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834809 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.843923 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834482 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.839114 Mulliken charges: 1 1 S 1.144900 2 O -0.582256 3 O -0.571771 4 C -0.110237 5 C -0.194929 6 C 0.098504 7 C 0.015908 8 C -0.148149 9 C -0.155987 10 H 0.146371 11 H 0.156046 12 H 0.150431 13 H 0.149115 14 C -0.317293 15 C -0.428325 16 H 0.165191 17 H 0.156077 18 H 0.165518 19 H 0.160886 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.144900 2 O -0.582256 3 O -0.571771 4 C 0.036134 5 C -0.038883 6 C 0.098504 7 C 0.015908 8 C 0.002282 9 C -0.006872 14 C 0.003975 15 C -0.101921 APT charges: 1 1 S 1.144900 2 O -0.582256 3 O -0.571771 4 C -0.110237 5 C -0.194929 6 C 0.098504 7 C 0.015908 8 C -0.148149 9 C -0.155987 10 H 0.146371 11 H 0.156046 12 H 0.150431 13 H 0.149115 14 C -0.317293 15 C -0.428325 16 H 0.165191 17 H 0.156077 18 H 0.165518 19 H 0.160886 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.144900 2 O -0.582256 3 O -0.571771 4 C 0.036134 5 C -0.038883 6 C 0.098504 7 C 0.015908 8 C 0.002282 9 C -0.006872 14 C 0.003975 15 C -0.101921 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1276 Y= 0.2629 Z= 1.4869 Tot= 1.5153 N-N= 3.286111891781D+02 E-N=-5.858626820147D+02 KE=-3.419242715214D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.537 17.860 120.037 35.000 10.036 44.930 This type of calculation cannot be archived. THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 0 days 0 hours 7 minutes 4.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 11 19:57:33 2017.