Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14992. 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\exo_irc_pm6_2.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 -2.6572 1.53144 0. O -1.38615 1.04881 0.43628 O -3.18187 2.8865 0.04981 C -7.35989 0.56049 0.15268 C -6.20676 0.14473 0.72841 C -5.22577 1.09357 1.25012 C -5.5265 2.51547 1.11759 C -6.77151 2.89742 0.46042 C -7.65168 1.97168 0.01089 H -8.099 -0.14884 -0.22018 H -5.9782 -0.91442 0.83988 H -6.96889 3.96494 0.3558 H -8.58866 2.25309 -0.46441 C -4.5982 3.46568 1.45487 C -4.00953 0.65559 1.70938 H -3.77384 3.29266 2.13705 H -4.70763 4.50516 1.16838 H -3.39394 1.2311 2.39292 H -3.75152 -0.39563 1.72918 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 -2.657201 1.531440 0.000000 2 8 0 -1.386154 1.048813 0.436278 3 8 0 -3.181872 2.886501 0.049810 4 6 0 -7.359887 0.560487 0.152675 5 6 0 -6.206765 0.144734 0.728414 6 6 0 -5.225769 1.093571 1.250120 7 6 0 -5.526497 2.515466 1.117593 8 6 0 -6.771511 2.897423 0.460418 9 6 0 -7.651683 1.971675 0.010887 10 1 0 -8.098997 -0.148843 -0.220180 11 1 0 -5.978198 -0.914421 0.839877 12 1 0 -6.968894 3.964938 0.355796 13 1 0 -8.588659 2.253086 -0.464412 14 6 0 -4.598201 3.465677 1.454866 15 6 0 -4.009527 0.655587 1.709379 16 1 0 -3.773845 3.292657 2.137048 17 1 0 -4.707629 4.505163 1.168381 18 1 0 -3.393938 1.231102 2.392917 19 1 0 -3.751519 -0.395627 1.729183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.427875 0.000000 3 O 1.453943 2.598280 0.000000 4 C 4.804302 6.000365 4.782963 0.000000 5 C 3.879813 4.913348 4.138571 1.354259 0.000000 6 C 2.889995 3.925173 2.972012 2.458256 1.461103 7 C 3.232674 4.444964 2.602901 2.848566 2.496917 8 C 4.359523 5.693857 3.613063 2.429437 2.822775 9 C 5.013858 6.347400 4.562634 1.447999 2.437283 10 H 5.699559 6.850371 5.784836 1.090162 2.136951 11 H 4.209115 5.010394 4.784418 2.134635 1.089255 12 H 4.963789 6.298988 3.949454 3.432844 3.913265 13 H 5.993217 7.357825 5.467996 2.180727 3.397264 14 C 3.102481 4.146806 2.077406 4.214587 3.760834 15 C 2.349017 2.942363 2.901062 3.695576 2.459902 16 H 2.985926 3.691683 2.207251 4.925666 4.220518 17 H 3.796366 4.849178 2.489820 4.860720 4.631881 18 H 2.521713 2.809424 2.876711 4.604037 3.444236 19 H 2.810906 3.058261 3.730570 4.052142 2.705875 6 7 8 9 10 6 C 0.000000 7 C 1.459379 0.000000 8 C 2.503364 1.458708 0.000000 9 C 2.862136 2.457015 1.354175 0.000000 10 H 3.458441 3.937758 3.391927 2.179467 0.000000 11 H 2.183227 3.470632 3.911967 3.437634 2.491509 12 H 3.476068 2.182158 1.090639 2.135008 4.304890 13 H 3.948813 3.456649 2.138342 1.087670 2.463469 14 C 2.462245 1.370543 2.456647 3.693355 5.303405 15 C 1.371858 2.471954 3.770184 4.228742 4.592828 16 H 2.780414 2.171429 3.457354 4.615537 6.008942 17 H 3.451682 2.152212 2.710286 4.052876 5.923618 18 H 2.163447 2.797115 4.233105 4.934664 5.556087 19 H 2.149564 3.463965 4.644814 4.875237 4.770900 11 12 13 14 15 11 H 0.000000 12 H 5.002395 0.000000 13 H 4.306829 2.495359 0.000000 14 C 4.633342 2.660339 4.591052 0.000000 15 C 2.663949 4.641319 5.314680 2.882346 0.000000 16 H 4.923549 3.719295 5.570524 1.083915 2.681900 17 H 5.576213 2.462815 4.774962 1.083780 3.949590 18 H 3.700487 4.940044 6.016137 2.706199 1.085077 19 H 2.453184 5.590369 5.935104 3.962548 1.082595 16 17 18 19 16 H 0.000000 17 H 1.811198 0.000000 18 H 2.111826 3.734267 0.000000 19 H 3.710834 5.024578 1.792946 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0113769 0.6908585 0.5919451 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3166060941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.372778325521E-02 A.U. after 21 cycles NFock= 20 Conv=0.68D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.54D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.16D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.27D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28861 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.801844 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.633191 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.638809 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.055095 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259803 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.795476 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 4.142572 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.069767 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.221149 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858728 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.839413 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856679 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 0.845513 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.089120 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.543477 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852408 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852235 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821415 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 0.823307 Mulliken charges: 1 1 S 1.198156 2 O -0.633191 3 O -0.638809 4 C -0.055095 5 C -0.259803 6 C 0.204524 7 C -0.142572 8 C -0.069767 9 C -0.221149 10 H 0.141272 11 H 0.160587 12 H 0.143321 13 H 0.154487 14 C -0.089120 15 C -0.543477 16 H 0.147592 17 H 0.147765 18 H 0.178585 19 H 0.176693 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.198156 2 O -0.633191 3 O -0.638809 4 C 0.086177 5 C -0.099215 6 C 0.204524 7 C -0.142572 8 C 0.073554 9 C -0.066662 14 C 0.206237 15 C -0.188199 APT charges: 1 1 S 1.198156 2 O -0.633191 3 O -0.638809 4 C -0.055095 5 C -0.259803 6 C 0.204524 7 C -0.142572 8 C -0.069767 9 C -0.221149 10 H 0.141272 11 H 0.160587 12 H 0.143321 13 H 0.154487 14 C -0.089120 15 C -0.543477 16 H 0.147592 17 H 0.147765 18 H 0.178585 19 H 0.176693 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.198156 2 O -0.633191 3 O -0.638809 4 C 0.086177 5 C -0.099215 6 C 0.204524 7 C -0.142572 8 C 0.073554 9 C -0.066662 14 C 0.206237 15 C -0.188199 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8206 Y= 0.5584 Z= -0.3802 Tot= 2.9004 N-N= 3.373166060941D+02 E-N=-6.031500083031D+02 KE=-3.430472154433D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.270 -14.941 106.598 18.808 -1.834 37.928 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001693 -0.000012494 0.000004621 2 8 -0.000000767 -0.000000089 0.000000560 3 8 -0.000008248 0.000012786 0.000007075 4 6 -0.000001726 0.000001873 -0.000000955 5 6 0.000001838 0.000000418 0.000001345 6 6 -0.000003613 0.000003389 -0.000003431 7 6 -0.000009137 -0.000010107 0.000000166 8 6 0.000002783 0.000001113 0.000002772 9 6 -0.000000490 -0.000002930 -0.000000493 10 1 0.000000116 0.000000102 0.000000065 11 1 0.000000010 0.000000061 -0.000000166 12 1 -0.000000080 -0.000000171 -0.000000011 13 1 0.000000147 -0.000000048 0.000000045 14 6 0.000018321 0.000000727 -0.000014922 15 6 0.000006495 0.000003556 -0.000001149 16 1 -0.000001262 -0.000000195 0.000003533 17 1 -0.000002633 0.000001785 0.000002989 18 1 -0.000000439 -0.000000861 -0.000001161 19 1 0.000000378 0.000001086 -0.000000882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018321 RMS 0.000004913 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 0.2694 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.942506 -0.165595 -0.591624 2 8 0 3.208460 -0.652928 -0.150320 3 8 0 1.424139 1.184631 -0.548330 4 6 0 -2.765955 -1.139671 -0.433586 5 6 0 -1.614115 -1.555131 0.141598 6 6 0 -0.632012 -0.606642 0.667640 7 6 0 -0.934190 0.819718 0.535343 8 6 0 -2.180733 1.198918 -0.125803 9 6 0 -3.058458 0.273276 -0.575675 10 1 0 -3.505592 -1.848010 -0.807124 11 1 0 -1.384861 -2.614258 0.252799 12 1 0 -2.377994 2.266485 -0.230788 13 1 0 -3.995328 0.552840 -1.052444 14 6 0 -0.020995 1.772270 0.884853 15 6 0 0.573470 -1.047374 1.138049 16 1 0 0.820979 1.595801 1.544134 17 1 0 -0.134662 2.813524 0.607937 18 1 0 1.201694 -0.464811 1.803806 19 1 0 0.834490 -2.097665 1.157301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426492 0.000000 3 O 1.446959 2.592072 0.000000 4 C 4.810760 6.000899 4.792957 0.000000 5 C 3.888185 4.914917 4.148890 1.352841 0.000000 6 C 2.899727 3.926885 2.985800 2.459783 1.463174 7 C 3.242882 4.449760 2.620921 2.851910 2.501448 8 C 4.368065 5.698538 3.629578 2.430270 2.824420 9 C 5.020210 6.349255 4.574384 1.449885 2.437966 10 H 5.706027 6.851139 5.793629 1.090109 2.136244 11 H 4.216678 5.010780 4.792061 2.133766 1.089346 12 H 4.971111 6.303802 3.965786 3.434172 3.914962 13 H 5.998865 7.359501 5.479408 2.181498 3.396977 14 C 3.129000 4.169238 2.118430 4.213370 3.763251 15 C 2.375619 2.959502 2.923929 3.691926 2.456880 16 H 2.986939 3.691615 2.216138 4.925472 4.221985 17 H 3.824752 4.875214 2.533793 4.861710 4.635882 18 H 2.525158 2.807331 2.881438 4.604736 3.446812 19 H 2.831843 3.071298 3.745709 4.051158 2.705857 6 7 8 9 10 6 C 0.000000 7 C 1.464007 0.000000 8 C 2.507616 1.461088 0.000000 9 C 2.864913 2.458754 1.352626 0.000000 10 H 3.460258 3.940952 3.391640 2.180219 0.000000 11 H 2.183895 3.474929 3.913703 3.438772 2.491601 12 H 3.480012 2.182811 1.090703 2.134211 4.304963 13 H 3.951580 3.458736 2.137483 1.087746 2.462540 14 C 2.465714 1.365078 2.452474 3.688672 5.302040 15 C 1.367010 2.474334 3.772107 4.227513 4.589495 16 H 2.780319 2.168082 3.457814 4.614400 6.008948 17 H 3.456654 2.149367 2.707717 4.049984 5.924142 18 H 2.161820 2.796607 4.234643 4.935138 5.557764 19 H 2.147917 3.467879 4.648160 4.876434 4.770494 11 12 13 14 15 11 H 0.000000 12 H 5.004181 0.000000 13 H 4.306822 2.495489 0.000000 14 C 4.636944 2.654120 4.586442 0.000000 15 C 2.659672 4.643977 5.313461 2.892731 0.000000 16 H 4.925228 3.719354 5.570170 1.083841 2.685617 17 H 5.581213 2.456675 4.772033 1.083426 3.960935 18 H 3.703513 4.941024 6.016877 2.709976 1.085024 19 H 2.451635 5.593984 5.935932 3.972717 1.082410 16 17 18 19 16 H 0.000000 17 H 1.809023 0.000000 18 H 2.111514 3.736767 0.000000 19 H 3.713692 5.035954 1.794162 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9974264 0.6882007 0.5905256 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9634046018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= 8.680559 -3.209803 -1.106222 Rot= 1.000000 -0.000041 0.000020 -0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387068581983E-02 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.75D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=4.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001739700 0.000007880 -0.001564971 2 8 0.000159891 -0.000419529 -0.000114600 3 8 0.001253968 0.000178992 -0.001502772 4 6 -0.000079641 0.000010791 -0.000124909 5 6 0.000057413 -0.000053436 -0.000014893 6 6 -0.000391205 0.000075942 0.000132634 7 6 -0.000494132 -0.000081550 0.000209905 8 6 -0.000122301 0.000082843 0.000062378 9 6 -0.000090668 -0.000132617 -0.000126193 10 1 0.000001699 -0.000001164 -0.000015569 11 1 -0.000000582 -0.000007220 -0.000016704 12 1 -0.000022685 0.000002176 -0.000011796 13 1 0.000001362 -0.000012159 -0.000024848 14 6 -0.000904843 0.000627476 0.001394074 15 6 -0.000563098 -0.000324722 0.001382509 16 1 -0.000165687 0.000089589 -0.000068750 17 1 -0.000210032 0.000051855 0.000269530 18 1 -0.000081343 -0.000062787 -0.000020868 19 1 -0.000087816 -0.000032361 0.000155842 ------------------------------------------------------------------- Cartesian Forces: Max 0.001739700 RMS 0.000526756 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 = 0.000003298 at pt 18 Maximum DWI gradient std dev = 0.071234768 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 0.26923 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.949344 -0.164026 -0.598222 2 8 0 3.209893 -0.656674 -0.151362 3 8 0 1.436045 1.183134 -0.560926 4 6 0 -2.765806 -1.140774 -0.434679 5 6 0 -1.614963 -1.555850 0.140527 6 6 0 -0.632797 -0.607441 0.670717 7 6 0 -0.936453 0.822293 0.538835 8 6 0 -2.183818 1.199197 -0.125864 9 6 0 -3.059084 0.273326 -0.576911 10 1 0 -3.505366 -1.848527 -0.809332 11 1 0 -1.384852 -2.614940 0.250986 12 1 0 -2.381223 2.266723 -0.231449 13 1 0 -3.995458 0.551373 -1.055696 14 6 0 -0.036213 1.777388 0.900076 15 6 0 0.563201 -1.050610 1.152851 16 1 0 0.819830 1.598889 1.539561 17 1 0 -0.157226 2.820810 0.635658 18 1 0 1.201349 -0.462372 1.803284 19 1 0 0.825315 -2.100410 1.173868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.425262 0.000000 3 O 1.442118 2.588276 0.000000 4 C 4.818031 6.001967 4.803336 0.000000 5 C 3.897077 4.916600 4.159654 1.351883 0.000000 6 C 2.911060 3.929950 3.000535 2.460908 1.464661 7 C 3.254773 4.455997 2.639778 2.854452 2.504914 8 C 4.377730 5.704124 3.645949 2.430955 2.825747 9 C 5.027533 6.351856 4.586305 1.451180 2.438461 10 H 5.712790 6.851872 5.802604 1.090059 2.135770 11 H 4.224334 5.010826 4.800211 2.133151 1.089414 12 H 4.979645 6.309774 3.981740 3.435148 3.916323 13 H 6.005143 7.361677 5.490459 2.181988 3.396777 14 C 3.155379 4.191347 2.157593 4.212828 3.765614 15 C 2.402848 2.976767 2.947627 3.689263 2.454478 16 H 2.992287 3.695833 2.228142 4.925460 4.223493 17 H 3.856078 4.904058 2.579207 4.862556 4.639537 18 H 2.532930 2.809385 2.890028 4.605108 3.448488 19 H 2.855403 3.086555 3.763530 4.050244 2.705420 6 7 8 9 10 6 C 0.000000 7 C 1.467563 0.000000 8 C 2.510807 1.462805 0.000000 9 C 2.866914 2.460044 1.351581 0.000000 10 H 3.461573 3.943367 3.391495 2.180699 0.000000 11 H 2.184448 3.478289 3.915100 3.439557 2.491635 12 H 3.483061 2.183363 1.090746 2.133652 4.304988 13 H 3.953586 3.460265 2.136891 1.087814 2.461789 14 C 2.468994 1.361299 2.449299 3.685301 5.301354 15 C 1.363548 2.476640 3.773971 4.226799 4.586945 16 H 2.780810 2.165429 3.457642 4.613301 6.009100 17 H 3.461257 2.147239 2.704924 4.047317 5.924587 18 H 2.160519 2.796318 4.235773 4.935369 5.558808 19 H 2.146673 3.471209 4.650977 4.877337 4.769835 11 12 13 14 15 11 H 0.000000 12 H 5.005610 0.000000 13 H 4.306765 2.495508 0.000000 14 C 4.640333 2.649315 4.582988 0.000000 15 C 2.656200 4.646570 5.312758 2.901856 0.000000 16 H 4.927210 3.718766 5.569528 1.083334 2.689841 17 H 5.585912 2.450520 4.768966 1.083185 3.971699 18 H 3.705619 4.941955 6.017329 2.713645 1.084583 19 H 2.449754 5.597200 5.936561 3.981772 1.082231 16 17 18 19 16 H 0.000000 17 H 1.806868 0.000000 18 H 2.112795 3.740101 0.000000 19 H 3.717333 5.047124 1.794640 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9829691 0.6852975 0.5889712 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5804606799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000382 0.000091 0.000337 Rot= 1.000000 -0.000050 0.000036 -0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422735562984E-02 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.51D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.32D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002643726 0.000337104 -0.002442385 2 8 0.000258551 -0.000714620 -0.000191748 3 8 0.002050896 -0.000006301 -0.002297235 4 6 -0.000043090 -0.000073722 -0.000187631 5 6 -0.000022479 -0.000080257 -0.000084609 6 6 -0.000353635 0.000025722 0.000338056 7 6 -0.000534426 0.000119937 0.000422122 8 6 -0.000333068 0.000067010 0.000062985 9 6 -0.000119410 -0.000100053 -0.000188515 10 1 0.000004305 -0.000005110 -0.000028203 11 1 0.000000561 -0.000007782 -0.000022957 12 1 -0.000038683 0.000001834 -0.000009183 13 1 0.000001068 -0.000018475 -0.000038922 14 6 -0.001746631 0.000803065 0.002080670 15 6 -0.001161920 -0.000416400 0.002058265 16 1 -0.000130004 0.000087354 -0.000062611 17 1 -0.000284919 0.000047260 0.000368671 18 1 -0.000065649 -0.000028332 -0.000001260 19 1 -0.000125193 -0.000038236 0.000224490 ------------------------------------------------------------------- Cartesian Forces: Max 0.002643726 RMS 0.000818964 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 = 0.000002067 at pt 14 Maximum DWI gradient std dev = 0.039050355 at pt 25 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 0.53844 # 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 1.956493 -0.162529 -0.605003 2 8 0 3.211458 -0.660856 -0.152422 3 8 0 1.447726 1.182122 -0.573485 4 6 0 -2.765688 -1.141833 -0.435982 5 6 0 -1.615770 -1.556434 0.139553 6 6 0 -0.633987 -0.607965 0.673862 7 6 0 -0.939144 0.824620 0.542457 8 6 0 -2.187057 1.199391 -0.125636 9 6 0 -3.059827 0.273185 -0.578250 10 1 0 -3.504879 -1.849177 -0.811992 11 1 0 -1.384693 -2.615466 0.249120 12 1 0 -2.384744 2.266843 -0.231812 13 1 0 -3.995553 0.549837 -1.059243 14 6 0 -0.050930 1.782220 0.915081 15 6 0 0.553082 -1.053357 1.167722 16 1 0 0.817574 1.602387 1.536452 17 1 0 -0.180224 2.827700 0.663944 18 1 0 1.199969 -0.460101 1.804144 19 1 0 0.815448 -2.102866 1.191572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.424112 0.000000 3 O 1.438028 2.585462 0.000000 4 C 4.825619 6.003167 4.813786 0.000000 5 C 3.906200 4.918276 4.170506 1.351090 0.000000 6 C 2.923096 3.933572 3.015595 2.461893 1.465939 7 C 3.267391 4.462845 2.659000 2.856667 2.507903 8 C 4.387896 5.710097 3.662310 2.431555 2.826883 9 C 5.035279 6.354745 4.598285 1.452252 2.438862 10 H 5.719634 6.852469 5.811537 1.090011 2.135385 11 H 4.232014 5.010622 4.808424 2.132629 1.089472 12 H 4.988733 6.316264 3.997647 3.435968 3.917484 13 H 6.011710 7.364042 5.501367 2.182378 3.396595 14 C 3.181580 4.213236 2.195885 4.212525 3.767861 15 C 2.430162 2.993960 2.971456 3.686994 2.452374 16 H 2.999650 3.702060 2.241774 4.925546 4.225002 17 H 3.888092 4.933557 2.624763 4.863297 4.642889 18 H 2.542610 2.813279 2.900241 4.605362 3.449811 19 H 2.880030 3.102673 3.782374 4.049327 2.704839 6 7 8 9 10 6 C 0.000000 7 C 1.470609 0.000000 8 C 2.513516 1.464271 0.000000 9 C 2.868608 2.461171 1.350720 0.000000 10 H 3.462715 3.945469 3.391388 2.181085 0.000000 11 H 2.184954 3.481200 3.916295 3.440192 2.491656 12 H 3.485673 2.183863 1.090782 2.133173 4.304990 13 H 3.955286 3.461588 2.136399 1.087876 2.461131 14 C 2.472069 1.358223 2.446593 3.682483 5.300905 15 C 1.360663 2.478808 3.775713 4.226256 4.584719 16 H 2.781501 2.163100 3.457275 4.612264 6.009334 17 H 3.465516 2.145472 2.702260 4.044837 5.924939 18 H 2.159351 2.796098 4.236734 4.935522 5.559613 19 H 2.145603 3.474208 4.653491 4.878079 4.769052 11 12 13 14 15 11 H 0.000000 12 H 5.006829 0.000000 13 H 4.306687 2.495488 0.000000 14 C 4.643497 2.645167 4.580041 0.000000 15 C 2.653108 4.649004 5.312221 2.910181 0.000000 16 H 4.929248 3.717943 5.568814 1.082932 2.694234 17 H 5.590249 2.444759 4.766002 1.082966 3.981725 18 H 3.707313 4.942824 6.017675 2.717202 1.084181 19 H 2.447773 5.600144 5.937065 3.990107 1.082070 16 17 18 19 16 H 0.000000 17 H 1.805066 0.000000 18 H 2.114650 3.743611 0.000000 19 H 3.721270 5.057692 1.794931 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9685450 0.6822963 0.5873723 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1904884311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000414 0.000091 0.000381 Rot= 1.000000 -0.000052 0.000043 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470385284666E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-06 Max=8.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.41D-08 Max=8.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.003258277 0.000467167 -0.002988559 2 8 0.000339473 -0.000963444 -0.000237207 3 8 0.002432384 0.000010874 -0.002716644 4 6 -0.000030749 -0.000112544 -0.000254428 5 6 -0.000058567 -0.000075305 -0.000106687 6 6 -0.000397014 0.000034152 0.000456251 7 6 -0.000627469 0.000191234 0.000556055 8 6 -0.000471601 0.000048066 0.000109958 9 6 -0.000154302 -0.000113713 -0.000238633 10 1 0.000009139 -0.000008890 -0.000040701 11 1 0.000003058 -0.000006194 -0.000027141 12 1 -0.000051406 0.000000180 -0.000003785 13 1 0.000001295 -0.000022821 -0.000050490 14 6 -0.002115068 0.000856380 0.002419262 15 6 -0.001455234 -0.000391143 0.002442090 16 1 -0.000128759 0.000088777 -0.000041933 17 1 -0.000329220 0.000044354 0.000427283 18 1 -0.000072255 -0.000012417 0.000022585 19 1 -0.000151980 -0.000034714 0.000272725 ------------------------------------------------------------------- Cartesian Forces: Max 0.003258277 RMS 0.000986084 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 = 0.000001380 at pt 14 Maximum DWI gradient std dev = 0.021773120 at pt 25 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 0.80768 # 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 1.963995 -0.161070 -0.611978 2 8 0 3.213142 -0.665578 -0.153531 3 8 0 1.459204 1.181590 -0.585956 4 6 0 -2.765578 -1.142874 -0.437555 5 6 0 -1.616550 -1.556872 0.138681 6 6 0 -0.635610 -0.608203 0.677136 7 6 0 -0.942318 0.826723 0.546262 8 6 0 -2.190546 1.199484 -0.125052 9 6 0 -3.060715 0.272840 -0.579708 10 1 0 -3.504060 -1.850000 -0.815232 11 1 0 -1.384364 -2.615816 0.247222 12 1 0 -2.388701 2.266830 -0.231704 13 1 0 -3.995643 0.548200 -1.063113 14 6 0 -0.065103 1.786667 0.929798 15 6 0 0.543106 -1.055460 1.182654 16 1 0 0.814189 1.606044 1.534935 17 1 0 -0.203242 2.834038 0.692414 18 1 0 1.197523 -0.457724 1.806376 19 1 0 0.805069 -2.104822 1.210307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.423050 0.000000 3 O 1.434652 2.583664 0.000000 4 C 4.833552 6.004464 4.824307 0.000000 5 C 3.915616 4.919931 4.181451 1.350448 0.000000 6 C 2.935931 3.937791 3.031008 2.462758 1.467021 7 C 3.280840 4.470406 2.678649 2.858580 2.510425 8 C 4.398684 5.716566 3.678781 2.432069 2.827813 9 C 5.043514 6.357951 4.610373 1.453120 2.439169 10 H 5.726554 6.852847 5.820404 1.089965 2.135081 11 H 4.239754 5.010100 4.816675 2.132190 1.089520 12 H 4.998527 6.323431 4.013679 3.436639 3.918431 13 H 6.018626 7.366626 5.512188 2.182684 3.396427 14 C 3.207489 4.234855 2.233190 4.212414 3.769895 15 C 2.457552 3.011062 2.995265 3.685120 2.450593 16 H 3.008983 3.710277 2.257074 4.925647 4.226352 17 H 3.920335 4.963327 2.669933 4.863972 4.645875 18 H 2.554196 2.819071 2.911886 4.605521 3.450846 19 H 2.905512 3.119342 3.801967 4.048495 2.704231 6 7 8 9 10 6 C 0.000000 7 C 1.473163 0.000000 8 C 2.515764 1.465499 0.000000 9 C 2.870023 2.462153 1.350028 0.000000 10 H 3.463702 3.947281 3.391315 2.181393 0.000000 11 H 2.185399 3.483662 3.917274 3.440684 2.491666 12 H 3.487855 2.184299 1.090810 2.132769 4.304976 13 H 3.956710 3.462723 2.136001 1.087930 2.460581 14 C 2.474817 1.355765 2.444382 3.680213 5.300651 15 C 1.358292 2.480744 3.777264 4.225852 4.582837 16 H 2.782198 2.161050 3.456774 4.611294 6.009559 17 H 3.469323 2.144041 2.699888 4.042670 5.925252 18 H 2.158286 2.795820 4.237424 4.935555 5.560229 19 H 2.144689 3.476819 4.655677 4.878700 4.768263 11 12 13 14 15 11 H 0.000000 12 H 5.007824 0.000000 13 H 4.306594 2.495434 0.000000 14 C 4.646312 2.641733 4.577624 0.000000 15 C 2.650450 4.651184 5.311820 2.917454 0.000000 16 H 4.931120 3.717010 5.568067 1.082576 2.698368 17 H 5.594118 2.439662 4.763322 1.082784 3.990685 18 H 3.708701 4.943477 6.017874 2.720276 1.083780 19 H 2.445866 5.602758 5.937490 3.997445 1.081919 16 17 18 19 16 H 0.000000 17 H 1.803601 0.000000 18 H 2.116545 3.746832 0.000000 19 H 3.725049 5.067271 1.795062 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9542303 0.6791878 0.5857274 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7948314077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000442 0.000092 0.000422 Rot= 1.000000 -0.000054 0.000049 -0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.523973145226E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.77D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.67D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=2.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.003611711 0.000539725 -0.003265340 2 8 0.000383753 -0.001149311 -0.000266817 3 8 0.002579125 0.000055355 -0.002874480 4 6 -0.000016633 -0.000134859 -0.000314133 5 6 -0.000077815 -0.000057302 -0.000108143 6 6 -0.000441937 0.000057110 0.000535304 7 6 -0.000703591 0.000221096 0.000642336 8 6 -0.000571259 0.000025251 0.000166874 9 6 -0.000182616 -0.000132401 -0.000271142 10 1 0.000014976 -0.000012136 -0.000051929 11 1 0.000005840 -0.000003609 -0.000028527 12 1 -0.000061529 -0.000001774 0.000004208 13 1 0.000001250 -0.000025642 -0.000057813 14 6 -0.002242294 0.000824232 0.002521702 15 6 -0.001584984 -0.000300654 0.002594480 16 1 -0.000127662 0.000085481 -0.000015254 17 1 -0.000341366 0.000033716 0.000445199 18 1 -0.000079380 0.000001473 0.000045762 19 1 -0.000165589 -0.000025752 0.000297715 ------------------------------------------------------------------- Cartesian Forces: Max 0.003611711 RMS 0.001062857 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 = 0.000000927 at pt 33 Maximum DWI gradient std dev = 0.015075964 at pt 25 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 1.07694 # 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 1.971824 -0.159613 -0.619112 2 8 0 3.214902 -0.670831 -0.154703 3 8 0 1.470545 1.181429 -0.598310 4 6 0 -2.765434 -1.143914 -0.439420 5 6 0 -1.617306 -1.557175 0.137911 6 6 0 -0.637641 -0.608176 0.680594 7 6 0 -0.945966 0.828651 0.550276 8 6 0 -2.194323 1.199483 -0.124111 9 6 0 -3.061744 0.272312 -0.581275 10 1 0 -3.502866 -1.850993 -0.819102 11 1 0 -1.383870 -2.615999 0.245343 12 1 0 -2.393156 2.266696 -0.231040 13 1 0 -3.995754 0.546446 -1.067249 14 6 0 -0.078791 1.790714 0.944204 15 6 0 0.533262 -1.056891 1.197563 16 1 0 0.809796 1.609697 1.534922 17 1 0 -0.225894 2.839725 0.720572 18 1 0 1.194144 -0.455090 1.809780 19 1 0 0.794391 -2.106186 1.229741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.422063 0.000000 3 O 1.431820 2.582719 0.000000 4 C 4.841772 6.005771 4.834871 0.000000 5 C 3.925318 4.921531 4.192469 1.349923 0.000000 6 C 2.949534 3.942554 3.046757 2.463524 1.467940 7 C 3.295093 4.478645 2.698745 2.860241 2.512551 8 C 4.410096 5.723523 3.695462 2.432508 2.828562 9 C 5.052207 6.361428 4.622599 1.453829 2.439396 10 H 5.733498 6.852928 5.829163 1.089920 2.134839 11 H 4.247563 5.009233 4.824924 2.131819 1.089560 12 H 5.009054 6.331287 4.029996 3.437190 3.919191 13 H 6.025889 7.369401 5.523000 2.182928 3.396270 14 C 3.233072 4.256197 2.269586 4.212423 3.771671 15 C 2.484930 3.028012 3.018896 3.683569 2.449100 16 H 3.020039 3.720239 2.273914 4.925715 4.227475 17 H 3.952309 4.992913 2.714276 4.864589 4.648467 18 H 2.567414 2.826517 2.924635 4.605610 3.451665 19 H 2.931511 3.136209 3.821959 4.047767 2.703662 6 7 8 9 10 6 C 0.000000 7 C 1.475303 0.000000 8 C 2.517625 1.466529 0.000000 9 C 2.871210 2.463014 1.349468 0.000000 10 H 3.464563 3.948852 3.391269 2.181645 0.000000 11 H 2.185784 3.485736 3.918064 3.441060 2.491670 12 H 3.489670 2.184671 1.090831 2.132426 4.304955 13 H 3.957908 3.463703 2.135679 1.087978 2.460128 14 C 2.477192 1.353786 2.442606 3.678402 5.300526 15 C 1.356325 2.482411 3.778593 4.225531 4.581252 16 H 2.782788 2.159226 3.456211 4.610391 6.009731 17 H 3.472629 2.142877 2.697887 4.040849 5.925536 18 H 2.157298 2.795427 4.237836 4.935468 5.560708 19 H 2.143901 3.479049 4.657550 4.879222 4.767525 11 12 13 14 15 11 H 0.000000 12 H 5.008623 0.000000 13 H 4.306494 2.495361 0.000000 14 C 4.648737 2.638947 4.575669 0.000000 15 C 2.648195 4.653070 5.311502 2.923637 0.000000 16 H 4.932716 3.716069 5.567325 1.082267 2.702031 17 H 5.597470 2.435355 4.761017 1.082623 3.998431 18 H 3.709872 4.943863 6.017925 2.722723 1.083392 19 H 2.444129 5.605036 5.937854 4.003724 1.081778 16 17 18 19 16 H 0.000000 17 H 1.802439 0.000000 18 H 2.118164 3.749491 0.000000 19 H 3.728426 5.075654 1.795095 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9401091 0.6759858 0.5840439 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3964995458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000461 0.000092 0.000452 Rot= 1.000000 -0.000055 0.000055 -0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579521826415E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=6.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.003773684 0.000574569 -0.003351202 2 8 0.000397579 -0.001277815 -0.000286395 3 8 0.002585984 0.000102879 -0.002864198 4 6 0.000000824 -0.000146760 -0.000365345 5 6 -0.000085986 -0.000035684 -0.000097161 6 6 -0.000483314 0.000084711 0.000587847 7 6 -0.000762663 0.000226621 0.000694449 8 6 -0.000641459 0.000003916 0.000223423 9 6 -0.000203849 -0.000150664 -0.000288905 10 1 0.000021172 -0.000014654 -0.000061654 11 1 0.000008411 -0.000000860 -0.000027825 12 1 -0.000069624 -0.000003598 0.000013351 13 1 0.000000827 -0.000027440 -0.000061461 14 6 -0.002223031 0.000747838 0.002478149 15 6 -0.001606260 -0.000183058 0.002592933 16 1 -0.000126711 0.000078809 0.000011097 17 1 -0.000331775 0.000022027 0.000434335 18 1 -0.000085399 0.000013421 0.000064431 19 1 -0.000168410 -0.000014259 0.000304131 ------------------------------------------------------------------- Cartesian Forces: Max 0.003773684 RMS 0.001080189 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 = 0.000000610 at pt 67 Maximum DWI gradient std dev = 0.011754633 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.34621 # 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 1.979957 -0.158139 -0.626371 2 8 0 3.216699 -0.676602 -0.155953 3 8 0 1.481813 1.181564 -0.610520 4 6 0 -2.765217 -1.144970 -0.441594 5 6 0 -1.618044 -1.557358 0.137251 6 6 0 -0.640067 -0.607905 0.684281 7 6 0 -0.950083 0.830447 0.554525 8 6 0 -2.198419 1.199396 -0.122810 9 6 0 -3.062910 0.271615 -0.582939 10 1 0 -3.501253 -1.852156 -0.823655 11 1 0 -1.383215 -2.616025 0.243524 12 1 0 -2.398165 2.266452 -0.229753 13 1 0 -3.995916 0.544560 -1.071597 14 6 0 -0.092047 1.794372 0.958274 15 6 0 0.523555 -1.057639 1.212372 16 1 0 0.804485 1.613231 1.536327 17 1 0 -0.247881 2.844733 0.747999 18 1 0 1.189946 -0.452089 1.814184 19 1 0 0.783620 -2.106897 1.249555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.421136 0.000000 3 O 1.429407 2.582487 0.000000 4 C 4.850222 6.007019 4.845468 0.000000 5 C 3.935294 4.923051 4.203566 1.349493 0.000000 6 C 2.963886 3.947829 3.062856 2.464203 1.468721 7 C 3.310129 4.487544 2.719326 2.861684 2.514339 8 C 4.422138 5.730966 3.712451 2.432886 2.829162 9 C 5.061332 6.365134 4.635006 1.454412 2.439560 10 H 5.740407 6.852636 5.837794 1.089877 2.134648 11 H 4.255449 5.008009 4.833163 2.131505 1.089594 12 H 5.020348 6.339851 4.046751 3.437646 3.919796 13 H 6.033496 7.372344 5.533886 2.183126 3.396123 14 C 3.258312 4.277267 2.305143 4.212506 3.773174 15 C 2.512207 3.044755 3.042241 3.682288 2.447866 16 H 3.032614 3.731745 2.292174 4.925710 4.228320 17 H 3.983641 5.021976 2.757453 4.865166 4.650673 18 H 2.582021 2.835414 2.938231 4.605641 3.452322 19 H 2.957698 3.152947 3.842048 4.047163 2.703183 6 7 8 9 10 6 C 0.000000 7 C 1.477093 0.000000 8 C 2.519166 1.467395 0.000000 9 C 2.872207 2.463769 1.349015 0.000000 10 H 3.465316 3.950216 3.391243 2.181856 0.000000 11 H 2.186111 3.487477 3.918698 3.441349 2.491675 12 H 3.491174 2.184981 1.090845 2.132135 4.304934 13 H 3.958915 3.464550 2.135416 1.088019 2.459759 14 C 2.479180 1.352180 2.441218 3.676977 5.300484 15 C 1.354679 2.483796 3.779691 4.225256 4.579928 16 H 2.783192 2.157590 3.455637 4.609552 6.009809 17 H 3.475425 2.141930 2.696301 4.039396 5.925815 18 H 2.156365 2.794882 4.237968 4.935255 5.561091 19 H 2.143221 3.480917 4.659132 4.879667 4.766888 11 12 13 14 15 11 H 0.000000 12 H 5.009261 0.000000 13 H 4.306396 2.495281 0.000000 14 C 4.650762 2.636750 4.574124 0.000000 15 C 2.646319 4.654648 5.311231 2.928737 0.000000 16 H 4.933962 3.715199 5.566613 1.082001 2.705073 17 H 5.600299 2.431898 4.759148 1.082477 4.004905 18 H 3.710896 4.943955 6.017825 2.724459 1.083026 19 H 2.442638 5.606985 5.938176 4.008932 1.081646 16 17 18 19 16 H 0.000000 17 H 1.801535 0.000000 18 H 2.119277 3.751417 0.000000 19 H 3.731224 5.082734 1.795076 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9262345 0.6727020 0.5823262 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9975535287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000474 0.000092 0.000472 Rot= 1.000000 -0.000055 0.000059 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634510776553E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.25D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.74D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.003796016 0.000583888 -0.003306072 2 8 0.000388349 -0.001355775 -0.000299088 3 8 0.002515000 0.000141992 -0.002749773 4 6 0.000021488 -0.000152365 -0.000406796 5 6 -0.000087634 -0.000015531 -0.000079534 6 6 -0.000516571 0.000110292 0.000622000 7 6 -0.000803903 0.000220063 0.000722223 8 6 -0.000689260 -0.000013954 0.000273494 9 6 -0.000217909 -0.000165216 -0.000294585 10 1 0.000027272 -0.000016361 -0.000069685 11 1 0.000010525 0.000001621 -0.000025688 12 1 -0.000075963 -0.000005145 0.000022511 13 1 0.000000095 -0.000028505 -0.000062171 14 6 -0.002122166 0.000654346 0.002347878 15 6 -0.001559675 -0.000062757 0.002492110 16 1 -0.000124489 0.000070087 0.000034117 17 1 -0.000308963 0.000012145 0.000404811 18 1 -0.000089131 0.000023594 0.000077711 19 1 -0.000163080 -0.000002421 0.000296538 ------------------------------------------------------------------- Cartesian Forces: Max 0.003796016 RMS 0.001059479 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= -0.0000085708 Current lowest Hessian eigenvalue = 0.0000446067 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000389 at pt 33 Maximum DWI gradient std dev = 0.009891389 at pt 71 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.61548 # 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 1.988362 -0.156643 -0.633722 2 8 0 3.218500 -0.682870 -0.157293 3 8 0 1.493080 1.181942 -0.622559 4 6 0 -2.764893 -1.146053 -0.444090 5 6 0 -1.618765 -1.557437 0.136707 6 6 0 -0.642877 -0.607411 0.688234 7 6 0 -0.954667 0.832144 0.559026 8 6 0 -2.202861 1.199235 -0.121151 9 6 0 -3.064210 0.270762 -0.584686 10 1 0 -3.499183 -1.853483 -0.828929 11 1 0 -1.382410 -2.615910 0.241804 12 1 0 -2.403776 2.266110 -0.227795 13 1 0 -3.996152 0.542527 -1.076103 14 6 0 -0.104920 1.797672 0.971982 15 6 0 0.513995 -1.057719 1.227005 16 1 0 0.798345 1.616578 1.539040 17 1 0 -0.269003 2.849091 0.774360 18 1 0 1.185033 -0.448661 1.819429 19 1 0 0.772941 -2.106926 1.269439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.420260 0.000000 3 O 1.427318 2.582841 0.000000 4 C 4.858840 6.008143 4.856104 0.000000 5 C 3.945523 4.924473 4.214766 1.349137 0.000000 6 C 2.978957 3.953587 3.079331 2.464801 1.469383 7 C 3.325924 4.497078 2.740432 2.862939 2.515844 8 C 4.434804 5.738884 3.729838 2.433217 2.829646 9 C 5.070854 6.369028 4.647642 1.454895 2.439678 10 H 5.747219 6.851912 5.846288 1.089835 2.134495 11 H 4.263408 5.006425 4.841409 2.131241 1.089621 12 H 5.032433 6.349129 4.064080 3.438029 3.920282 13 H 6.041437 7.375434 5.544928 2.183287 3.395987 14 C 3.283209 4.298078 2.339934 4.212627 3.774408 15 C 2.539292 3.061233 3.065220 3.681232 2.446861 16 H 3.046531 3.744618 2.311726 4.925606 4.228868 17 H 4.014079 5.050288 2.799233 4.865723 4.652520 18 H 2.597800 2.845571 2.952468 4.605626 3.452857 19 H 2.983769 3.169269 3.861982 4.046693 2.702827 6 7 8 9 10 6 C 0.000000 7 C 1.478589 0.000000 8 C 2.520441 1.468123 0.000000 9 C 2.873041 2.464427 1.348647 0.000000 10 H 3.465972 3.951401 3.391236 2.182034 0.000000 11 H 2.186384 3.488935 3.919210 3.441571 2.491685 12 H 3.492420 2.185238 1.090854 2.131891 4.304919 13 H 3.959760 3.465279 2.135203 1.088055 2.459458 14 C 2.480793 1.350869 2.440169 3.675876 5.300493 15 C 1.353294 2.484903 3.780565 4.225001 4.578832 16 H 2.783365 2.156111 3.455090 4.608770 6.009771 17 H 3.477731 2.141164 2.695139 4.038313 5.926112 18 H 2.155472 2.794171 4.237835 4.934917 5.561404 19 H 2.142635 3.482448 4.660455 4.880052 4.766385 11 12 13 14 15 11 H 0.000000 12 H 5.009774 0.000000 13 H 4.306304 2.495201 0.000000 14 C 4.652402 2.635078 4.572934 0.000000 15 C 2.644793 4.655928 5.310981 2.932805 0.000000 16 H 4.934822 3.714454 5.565947 1.081775 2.707413 17 H 5.602636 2.429287 4.757741 1.082341 4.010130 18 H 3.711823 4.943750 6.017578 2.725465 1.082686 19 H 2.441441 5.608626 5.938469 4.013104 1.081522 16 17 18 19 16 H 0.000000 17 H 1.800848 0.000000 18 H 2.119755 3.752541 0.000000 19 H 3.733339 5.088503 1.795035 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9126383 0.6693485 0.5805763 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5994369066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 0.000062 -0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687411700824E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.003719185 0.000573400 -0.003175648 2 8 0.000363526 -0.001391055 -0.000306471 3 8 0.002404667 0.000170911 -0.002575134 4 6 0.000043754 -0.000153927 -0.000437761 5 6 -0.000085562 0.000001113 -0.000059029 6 6 -0.000540027 0.000130983 0.000641719 7 6 -0.000828268 0.000207956 0.000732131 8 6 -0.000719233 -0.000028025 0.000314438 9 6 -0.000225436 -0.000175154 -0.000290862 10 1 0.000032929 -0.000017261 -0.000075860 11 1 0.000012105 0.000003667 -0.000022690 12 1 -0.000080688 -0.000006428 0.000030885 13 1 -0.000000794 -0.000029014 -0.000060728 14 6 -0.001980453 0.000560981 0.002170589 15 6 -0.001472542 0.000045651 0.002331687 16 1 -0.000120793 0.000060789 0.000052374 17 1 -0.000279709 0.000005353 0.000365077 18 1 -0.000090411 0.000031828 0.000085978 19 1 -0.000152251 0.000008233 0.000279303 ------------------------------------------------------------------- Cartesian Forces: Max 0.003719185 RMS 0.001015431 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 = 0.000000235 at pt 33 Maximum DWI gradient std dev = 0.008548418 at pt 71 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.88475 # 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 1.997005 -0.155129 -0.641136 2 8 0 3.220279 -0.689606 -0.158731 3 8 0 1.504416 1.182525 -0.634397 4 6 0 -2.764436 -1.147169 -0.446911 5 6 0 -1.619470 -1.557427 0.136286 6 6 0 -0.646059 -0.606715 0.692476 7 6 0 -0.959708 0.833769 0.563791 8 6 0 -2.207665 1.199007 -0.119135 9 6 0 -3.065636 0.269761 -0.586501 10 1 0 -3.496632 -1.854963 -0.834945 11 1 0 -1.381462 -2.615669 0.240214 12 1 0 -2.410022 2.265677 -0.225139 13 1 0 -3.996479 0.540337 -1.080722 14 6 0 -0.117462 1.800661 0.985303 15 6 0 0.504600 -1.057164 1.241391 16 1 0 0.791460 1.619721 1.542929 17 1 0 -0.289158 2.852872 0.799414 18 1 0 1.179503 -0.444788 1.825377 19 1 0 0.762510 -2.106279 1.289115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.419429 0.000000 3 O 1.425485 2.583664 0.000000 4 C 4.867565 6.009095 4.866797 0.000000 5 C 3.955973 4.925781 4.226103 1.348843 0.000000 6 C 2.994701 3.959797 3.096208 2.465323 1.469943 7 C 3.342443 4.507217 2.762099 2.864031 2.517114 8 C 4.448081 5.747261 3.747708 2.433510 2.830043 9 C 5.080734 6.373076 4.660558 1.455300 2.439761 10 H 5.753872 6.850709 5.854659 1.089795 2.134374 11 H 4.271426 5.004488 4.849692 2.131021 1.089645 12 H 5.045319 6.359120 4.082099 3.438359 3.920680 13 H 6.049691 7.378646 5.556208 2.183419 3.395864 14 C 3.307777 4.318653 2.374027 4.212767 3.775396 15 C 2.566096 3.077394 3.087785 3.680362 2.446058 16 H 3.061629 3.758697 2.332422 4.925397 4.229125 17 H 4.043488 5.077730 2.839503 4.866277 4.654053 18 H 2.614555 2.856815 2.967188 4.605571 3.453295 19 H 3.009457 3.184941 3.881565 4.046360 2.702607 6 7 8 9 10 6 C 0.000000 7 C 1.479841 0.000000 8 C 2.521499 1.468736 0.000000 9 C 2.873734 2.464997 1.348348 0.000000 10 H 3.466541 3.952433 3.391247 2.182186 0.000000 11 H 2.186609 3.490158 3.919630 3.441745 2.491703 12 H 3.493454 2.185448 1.090858 2.131688 4.304912 13 H 3.960464 3.465906 2.135029 1.088087 2.459210 14 C 2.482060 1.349789 2.439410 3.675045 5.300536 15 C 1.352120 2.485753 3.781233 4.224750 4.577938 16 H 2.783298 2.154767 3.454593 4.608042 6.009613 17 H 3.479591 2.140546 2.694378 4.037580 5.926443 18 H 2.154614 2.793301 4.237464 4.934465 5.561667 19 H 2.142134 3.483678 4.661548 4.880390 4.766034 11 12 13 14 15 11 H 0.000000 12 H 5.010193 0.000000 13 H 4.306223 2.495129 0.000000 14 C 4.653690 2.633864 4.572051 0.000000 15 C 2.643582 4.656931 5.310737 2.935933 0.000000 16 H 4.935300 3.713868 5.565337 1.081585 2.709045 17 H 5.604532 2.427462 4.756780 1.082212 4.014197 18 H 3.712682 4.943271 6.017198 2.725781 1.082376 19 H 2.440551 5.609985 5.938744 4.016321 1.081405 16 17 18 19 16 H 0.000000 17 H 1.800337 0.000000 18 H 2.119564 3.752883 0.000000 19 H 3.734746 5.093034 1.794996 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8993373 0.6659375 0.5787951 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2031109895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000482 0.000093 0.000488 Rot= 1.000000 -0.000053 0.000065 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737368979196E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=9.27D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.003574637 0.000547043 -0.002993921 2 8 0.000329365 -0.001391722 -0.000309384 3 8 0.002278392 0.000190935 -0.002370162 4 6 0.000065654 -0.000152678 -0.000457801 5 6 -0.000081449 0.000013929 -0.000038345 6 6 -0.000553104 0.000146059 0.000648889 7 6 -0.000837360 0.000193811 0.000728493 8 6 -0.000734696 -0.000038817 0.000345485 9 6 -0.000227439 -0.000180671 -0.000280200 10 1 0.000037886 -0.000017428 -0.000080049 11 1 0.000013177 0.000005255 -0.000019301 12 1 -0.000083901 -0.000007530 0.000037985 13 1 -0.000001699 -0.000029078 -0.000057848 14 6 -0.001823447 0.000477564 0.001972861 15 6 -0.001363502 0.000134745 0.002140016 16 1 -0.000115877 0.000052121 0.000065450 17 1 -0.000248843 0.000001650 0.000321533 18 1 -0.000089534 0.000037953 0.000090061 19 1 -0.000138261 0.000016859 0.000256238 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574637 RMS 0.000958122 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 = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007521027 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 2.15403 # 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 2.005846 -0.153611 -0.648585 2 8 0 3.222013 -0.696772 -0.160271 3 8 0 1.515888 1.183289 -0.646007 4 6 0 -2.763828 -1.148323 -0.450049 5 6 0 -1.620160 -1.557343 0.135990 6 6 0 -0.649589 -0.605834 0.697009 7 6 0 -0.965191 0.835345 0.568822 8 6 0 -2.212839 1.198719 -0.116770 9 6 0 -3.067183 0.268623 -0.588368 10 1 0 -3.493587 -1.856587 -0.841692 11 1 0 -1.380382 -2.615317 0.238777 12 1 0 -2.416922 2.265158 -0.221780 13 1 0 -3.996908 0.537982 -1.085412 14 6 0 -0.129725 1.803403 0.998214 15 6 0 0.495390 -1.056025 1.255467 16 1 0 0.783914 1.622687 1.547842 17 1 0 -0.308339 2.856172 0.823017 18 1 0 1.173447 -0.440487 1.831905 19 1 0 0.752451 -2.104988 1.308345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.418638 0.000000 3 O 1.423857 2.584846 0.000000 4 C 4.876336 6.009838 4.877579 0.000000 5 C 3.966604 4.926966 4.237616 1.348597 0.000000 6 C 3.011057 3.966421 3.113510 2.465774 1.470415 7 C 3.359639 4.517924 2.784354 2.864983 2.518191 8 C 4.461942 5.756075 3.766130 2.433777 2.830378 9 C 5.090927 6.377244 4.673808 1.455642 2.439820 10 H 5.760311 6.848999 5.862933 1.089757 2.134276 11 H 4.279481 5.002209 4.858049 2.130839 1.089664 12 H 5.059000 6.369804 4.100903 3.438648 3.921014 13 H 6.058232 7.381959 5.567802 2.183529 3.395753 14 C 3.332044 4.339022 2.407498 4.212915 3.776168 15 C 2.592536 3.093194 3.109911 3.679647 2.445424 16 H 3.077766 3.773840 2.354109 4.925092 4.229124 17 H 4.071837 5.104277 2.878258 4.866837 4.655320 18 H 2.632112 2.868984 2.982275 4.605484 3.453656 19 H 3.034542 3.199788 3.900653 4.046155 2.702520 6 7 8 9 10 6 C 0.000000 7 C 1.480889 0.000000 8 C 2.522380 1.469252 0.000000 9 C 2.874305 2.465488 1.348105 0.000000 10 H 3.467032 3.953332 3.391272 2.182318 0.000000 11 H 2.186792 3.491186 3.919984 3.441886 2.491730 12 H 3.494315 2.185621 1.090857 2.131520 4.304914 13 H 3.961045 3.466442 2.134887 1.088115 2.459003 14 C 2.483024 1.348896 2.438892 3.674432 5.300599 15 C 1.351120 2.486375 3.781721 4.224493 4.577216 16 H 2.783011 2.153545 3.454159 4.607367 6.009345 17 H 3.481065 2.140050 2.693969 4.037157 5.926817 18 H 2.153785 2.792293 4.236894 4.933914 5.561895 19 H 2.141708 3.484644 4.662444 4.880692 4.765836 11 12 13 14 15 11 H 0.000000 12 H 5.010546 0.000000 13 H 4.306156 2.495065 0.000000 14 C 4.654673 2.633035 4.571421 0.000000 15 C 2.642645 4.657690 5.310491 2.938244 0.000000 16 H 4.935434 3.713446 5.564788 1.081428 2.710024 17 H 5.606051 2.426319 4.756222 1.082090 4.017248 18 H 3.713488 4.942559 6.016703 2.725499 1.082096 19 H 2.439957 5.611095 5.939004 4.018699 1.081295 16 17 18 19 16 H 0.000000 17 H 1.799965 0.000000 18 H 2.118753 3.752533 0.000000 19 H 3.735493 5.096462 1.794970 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8863375 0.6624812 0.5769828 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8091825061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 0.000066 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783975428277E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.72D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.003386838 0.000508457 -0.002785551 2 8 0.000290620 -0.001365592 -0.000308401 3 8 0.002149742 0.000204032 -0.002154892 4 6 0.000085395 -0.000149399 -0.000466968 5 6 -0.000076131 0.000023427 -0.000019443 6 6 -0.000555918 0.000155897 0.000644566 7 6 -0.000833133 0.000179495 0.000714278 8 6 -0.000738269 -0.000047102 0.000366811 9 6 -0.000225143 -0.000182382 -0.000264636 10 1 0.000041942 -0.000016981 -0.000082169 11 1 0.000013823 0.000006441 -0.000015895 12 1 -0.000085713 -0.000008539 0.000043561 13 1 -0.000002520 -0.000028789 -0.000054095 14 6 -0.001666728 0.000408498 0.001772309 15 6 -0.001245324 0.000202182 0.001936938 16 1 -0.000110180 0.000044815 0.000073656 17 1 -0.000219428 0.000000383 0.000278585 18 1 -0.000086906 0.000041986 0.000090929 19 1 -0.000122969 0.000023170 0.000230417 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386838 RMS 0.000894412 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 = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006716970 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.42331 # 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 2.014842 -0.152108 -0.656044 2 8 0 3.223682 -0.704325 -0.161912 3 8 0 1.527563 1.184220 -0.657365 4 6 0 -2.763060 -1.149516 -0.453481 5 6 0 -1.620832 -1.557195 0.135818 6 6 0 -0.653438 -0.604785 0.701819 7 6 0 -0.971091 0.836890 0.574107 8 6 0 -2.218381 1.198374 -0.114067 9 6 0 -3.068845 0.267355 -0.590266 10 1 0 -3.490055 -1.858342 -0.849127 11 1 0 -1.379178 -2.614865 0.237505 12 1 0 -2.424478 2.264553 -0.217732 13 1 0 -3.997446 0.535461 -1.090138 14 6 0 -0.141766 1.805968 1.010704 15 6 0 0.486382 -1.054367 1.269178 16 1 0 0.775784 1.625537 1.553617 17 1 0 -0.326613 2.859098 0.845117 18 1 0 1.166956 -0.435804 1.838906 19 1 0 0.742845 -2.103112 1.326941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.417887 0.000000 3 O 1.422397 2.586289 0.000000 4 C 4.885100 6.010348 4.888490 0.000000 5 C 3.977366 4.928017 4.249340 1.348391 0.000000 6 C 3.027942 3.973412 3.131244 2.466162 1.470814 7 C 3.377453 4.529149 2.807212 2.865815 2.519108 8 C 4.476351 5.765293 3.785165 2.434022 2.830665 9 C 5.101388 6.381501 4.687443 1.455932 2.439861 10 H 5.766491 6.846772 5.871155 1.089722 2.134198 11 H 4.287537 4.999602 4.866516 2.130689 1.089680 12 H 5.073453 6.381149 4.120561 3.438907 3.921301 13 H 6.067026 7.385348 5.579777 2.183619 3.395655 14 C 3.356050 4.359224 2.440427 4.213063 3.776761 15 C 2.618539 3.108595 3.131597 3.679059 2.444932 16 H 3.094817 3.789921 2.376631 4.924711 4.228913 17 H 4.099178 5.129979 2.915586 4.867403 4.656366 18 H 2.650316 2.881927 2.997646 4.605371 3.453953 19 H 3.058860 3.213696 3.919159 4.046062 2.702549 6 7 8 9 10 6 C 0.000000 7 C 1.481770 0.000000 8 C 2.523113 1.469689 0.000000 9 C 2.874771 2.465910 1.347906 0.000000 10 H 3.467454 3.954119 3.391310 2.182433 0.000000 11 H 2.186940 3.492055 3.920287 3.442002 2.491767 12 H 3.495033 2.185764 1.090853 2.131382 4.304925 13 H 3.961523 3.466900 2.134769 1.088141 2.458826 14 C 2.483737 1.348150 2.438567 3.673994 5.300677 15 C 1.350263 2.486806 3.782056 4.224231 4.576641 16 H 2.782548 2.152435 3.453790 4.606742 6.008992 17 H 3.482217 2.139655 2.693849 4.036991 5.927231 18 H 2.152987 2.791184 4.236171 4.933287 5.562094 19 H 2.141347 3.485391 4.663172 4.880962 4.765777 11 12 13 14 15 11 H 0.000000 12 H 5.010849 0.000000 13 H 4.306103 2.495010 0.000000 14 C 4.655404 2.632514 4.570994 0.000000 15 C 2.641934 4.658244 5.310239 2.939880 0.000000 16 H 4.935283 3.713179 5.564300 1.081299 2.710451 17 H 5.607259 2.425731 4.755997 1.081975 4.019452 18 H 3.714241 4.941668 6.016120 2.724741 1.081846 19 H 2.439619 5.611992 5.939251 4.020379 1.081192 16 17 18 19 16 H 0.000000 17 H 1.799701 0.000000 18 H 2.117435 3.751632 0.000000 19 H 3.735678 5.098963 1.794964 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8736382 0.6589916 0.5751390 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4180025477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 0.000067 -0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827114906377E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.003174670 0.000461394 -0.002567877 2 8 0.000250658 -0.001319941 -0.000304015 3 8 0.002025904 0.000211955 -0.001942399 4 6 0.000101668 -0.000144632 -0.000465752 5 6 -0.000069934 0.000030365 -0.000003694 6 6 -0.000549168 0.000161362 0.000629809 7 6 -0.000817766 0.000165973 0.000691689 8 6 -0.000732166 -0.000053562 0.000378998 9 6 -0.000219838 -0.000181062 -0.000245729 10 1 0.000044977 -0.000016064 -0.000082263 11 1 0.000014168 0.000007306 -0.000012759 12 1 -0.000086253 -0.000009514 0.000047531 13 1 -0.000003223 -0.000028223 -0.000049871 14 6 -0.001519158 0.000354385 0.001580227 15 6 -0.001126529 0.000249008 0.001735820 16 1 -0.000104137 0.000039145 0.000077748 17 1 -0.000193091 0.000000697 0.000238927 18 1 -0.000083052 0.000044119 0.000089481 19 1 -0.000107732 0.000027288 0.000204130 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174670 RMS 0.000828897 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006100886 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.69259 # 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 2.023953 -0.150640 -0.663494 2 8 0 3.225272 -0.712219 -0.163650 3 8 0 1.539501 1.185306 -0.668450 4 6 0 -2.762134 -1.150749 -0.457168 5 6 0 -1.621478 -1.556989 0.135759 6 6 0 -0.657566 -0.603583 0.706875 7 6 0 -0.977375 0.838419 0.579628 8 6 0 -2.224281 1.197971 -0.111046 9 6 0 -3.070619 0.265964 -0.592178 10 1 0 -3.486064 -1.860216 -0.857168 11 1 0 -1.377849 -2.614321 0.236393 12 1 0 -2.432675 2.263859 -0.213035 13 1 0 -3.998101 0.532774 -1.094863 14 6 0 -0.153643 1.808424 1.022773 15 6 0 0.477591 -1.052257 1.282486 16 1 0 0.767138 1.628351 1.560100 17 1 0 -0.344104 2.861753 0.865743 18 1 0 1.160107 -0.430799 1.846291 19 1 0 0.733743 -2.100721 1.344769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.417174 0.000000 3 O 1.421080 2.587904 0.000000 4 C 4.893814 6.010615 4.899576 0.000000 5 C 3.988206 4.928922 4.261305 1.348217 0.000000 6 C 3.045260 3.980709 3.149403 2.466494 1.471150 7 C 3.395815 4.540836 2.830670 2.866548 2.519894 8 C 4.491263 5.774878 3.804854 2.434250 2.830916 9 C 5.112075 6.385822 4.701512 1.456182 2.439889 10 H 5.772387 6.844041 5.879381 1.089688 2.134135 11 H 4.295553 4.996674 4.875124 2.130567 1.089694 12 H 5.088639 6.393109 4.141118 3.439140 3.921552 13 H 6.076040 7.388794 5.592196 2.183693 3.395567 14 C 3.379845 4.379305 2.472902 4.213211 3.777213 15 C 2.644047 3.123570 3.152854 3.678575 2.444551 16 H 3.112678 3.806838 2.399848 4.924279 4.228549 17 H 4.125624 5.154937 2.951642 4.867970 4.657236 18 H 2.669033 2.895508 3.013246 4.605239 3.454192 19 H 3.082301 3.226606 3.937038 4.046057 2.702669 6 7 8 9 10 6 C 0.000000 7 C 1.482512 0.000000 8 C 2.523725 1.470061 0.000000 9 C 2.875148 2.466273 1.347744 0.000000 10 H 3.467818 3.954811 3.391357 2.182535 0.000000 11 H 2.187059 3.492793 3.920552 3.442098 2.491811 12 H 3.495636 2.185884 1.090846 2.131268 4.304942 13 H 3.961911 3.467293 2.134671 1.088165 2.458674 14 C 2.484252 1.347524 2.438388 3.673689 5.300766 15 C 1.349525 2.487085 3.782270 4.223963 4.576186 16 H 2.781961 2.151429 3.453482 4.606167 6.008578 17 H 3.483110 2.139340 2.693948 4.037021 5.927675 18 H 2.152222 2.790015 4.235344 4.932611 5.562269 19 H 2.141044 3.485960 4.663762 4.881202 4.765831 11 12 13 14 15 11 H 0.000000 12 H 5.011115 0.000000 13 H 4.306062 2.494962 0.000000 14 C 4.655936 2.632228 4.570724 0.000000 15 C 2.641403 4.658632 5.309984 2.940987 0.000000 16 H 4.934920 3.713041 5.563867 1.081196 2.710455 17 H 5.608217 2.425565 4.756029 1.081867 4.020987 18 H 3.714937 4.940656 6.015477 2.723645 1.081626 19 H 2.439488 5.612710 5.939482 4.021511 1.081097 16 17 18 19 16 H 0.000000 17 H 1.799520 0.000000 18 H 2.115758 3.750337 0.000000 19 H 3.735433 5.100723 1.794979 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8612352 0.6554799 0.5732637 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0297514028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 0.000068 -0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.866852362765E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002952416 0.000409601 -0.002352533 2 8 0.000211670 -0.001261231 -0.000296737 3 8 0.001910070 0.000216018 -0.001740806 4 6 0.000113716 -0.000138800 -0.000455166 5 6 -0.000062913 0.000035442 0.000008090 6 6 -0.000534098 0.000163418 0.000606017 7 6 -0.000793577 0.000153679 0.000662553 8 6 -0.000718286 -0.000058660 0.000382814 9 6 -0.000212763 -0.000177495 -0.000224614 10 1 0.000046939 -0.000014836 -0.000080502 11 1 0.000014340 0.000007931 -0.000010102 12 1 -0.000085665 -0.000010475 0.000049927 13 1 -0.000003827 -0.000027457 -0.000045430 14 6 -0.001385059 0.000313505 0.001403328 15 6 -0.001012572 0.000278242 0.001545125 16 1 -0.000098100 0.000035026 0.000078707 17 1 -0.000170429 0.000001823 0.000203915 18 1 -0.000078447 0.000044689 0.000086484 19 1 -0.000093416 0.000029579 0.000178931 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952416 RMS 0.000764571 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 = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005658975 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.96187 # 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 2.033139 -0.149226 -0.670915 2 8 0 3.226770 -0.720413 -0.165479 3 8 0 1.551751 1.186540 -0.679247 4 6 0 -2.761060 -1.152018 -0.461064 5 6 0 -1.622089 -1.556728 0.135796 6 6 0 -0.661926 -0.602240 0.712128 7 6 0 -0.984007 0.839945 0.585351 8 6 0 -2.230520 1.197512 -0.107737 9 6 0 -3.072502 0.264459 -0.594077 10 1 0 -3.481657 -1.862196 -0.865708 11 1 0 -1.376391 -2.613690 0.235422 12 1 0 -2.441481 2.263073 -0.207749 13 1 0 -3.998881 0.529922 -1.099550 14 6 0 -0.165416 1.810834 1.034437 15 6 0 0.469027 -1.049762 1.295364 16 1 0 0.758029 1.631211 1.567156 17 1 0 -0.360959 2.864232 0.884981 18 1 0 1.152973 -0.425536 1.853984 19 1 0 0.725164 -2.097887 1.361749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.416500 0.000000 3 O 1.419886 2.589617 0.000000 4 C 4.902446 6.010637 4.910885 0.000000 5 C 3.999067 4.929667 4.273532 1.348068 0.000000 6 C 3.062908 3.988247 3.167969 2.466779 1.471435 7 C 3.414650 4.552922 2.854716 2.867197 2.520573 8 C 4.506625 5.784789 3.825221 2.434462 2.831137 9 C 5.122950 6.390188 4.716059 1.456398 2.439905 10 H 5.777991 6.840832 5.887678 1.089655 2.134084 11 H 4.303478 4.993427 4.883890 2.130466 1.089706 12 H 5.104502 6.405626 4.162588 3.439352 3.921773 13 H 6.085248 7.392283 5.605115 2.183755 3.395487 14 C 3.403485 4.399310 2.505018 4.213358 3.777556 15 C 2.669020 3.138101 3.173708 3.678173 2.444254 16 H 3.131265 3.824504 2.423644 4.923822 4.228086 17 H 4.151319 5.179280 2.986623 4.868530 4.657962 18 H 2.688151 2.909608 3.029038 4.605092 3.454379 19 H 3.104803 3.238502 3.954285 4.046118 2.702852 6 7 8 9 10 6 C 0.000000 7 C 1.483141 0.000000 8 C 2.524237 1.470381 0.000000 9 C 2.875451 2.466587 1.347609 0.000000 10 H 3.468132 3.955425 3.391412 2.182624 0.000000 11 H 2.187153 3.493423 3.920785 3.442180 2.491861 12 H 3.496142 2.185985 1.090838 2.131172 4.304964 13 H 3.962226 3.467632 2.134589 1.088187 2.458543 14 C 2.484619 1.346995 2.438315 3.673485 5.300864 15 C 1.348886 2.487251 3.782392 4.223695 4.575826 16 H 2.781303 2.150519 3.453229 4.605640 6.008132 17 H 3.483803 2.139090 2.694198 4.037190 5.928135 18 H 2.151491 2.788826 4.234460 4.931910 5.562419 19 H 2.140790 3.486390 4.664237 4.881414 4.765968 11 12 13 14 15 11 H 0.000000 12 H 5.011350 0.000000 13 H 4.306030 2.494917 0.000000 14 C 4.656318 2.632113 4.570568 0.000000 15 C 2.641007 4.658893 5.309728 2.941702 0.000000 16 H 4.934414 3.713005 5.563484 1.081113 2.710167 17 H 5.608980 2.425701 4.756242 1.081767 4.022019 18 H 3.715567 4.939581 6.014803 2.722344 1.081432 19 H 2.439507 5.613282 5.939694 4.022234 1.081008 16 17 18 19 16 H 0.000000 17 H 1.799400 0.000000 18 H 2.113872 3.748803 0.000000 19 H 3.734895 5.101920 1.795014 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8491229 0.6519559 0.5713569 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6445100537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000475 0.000104 0.000458 Rot= 1.000000 -0.000046 0.000068 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903358413547E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002730538 0.000356531 -0.002146827 2 8 0.000174884 -0.001194867 -0.000287128 3 8 0.001803087 0.000217108 -0.001554721 4 6 0.000121303 -0.000132265 -0.000436680 5 6 -0.000055060 0.000039166 0.000015652 6 6 -0.000512353 0.000162946 0.000574988 7 6 -0.000762838 0.000142738 0.000628522 8 6 -0.000698266 -0.000062651 0.000379160 9 6 -0.000204981 -0.000172391 -0.000202109 10 1 0.000047849 -0.000013444 -0.000077178 11 1 0.000014452 0.000008385 -0.000008043 12 1 -0.000084100 -0.000011406 0.000050853 13 1 -0.000004379 -0.000026560 -0.000040925 14 6 -0.001265795 0.000283050 0.001244991 15 6 -0.000906654 0.000293713 0.001369650 16 1 -0.000092317 0.000032154 0.000077526 17 1 -0.000151388 0.000003195 0.000173965 18 1 -0.000073495 0.000044098 0.000082549 19 1 -0.000080488 0.000030499 0.000155755 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730538 RMS 0.000703284 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005379932 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 3.23116 # 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 2.042368 -0.147884 -0.678296 2 8 0 3.228164 -0.728864 -0.167387 3 8 0 1.564354 1.187917 -0.689749 4 6 0 -2.759856 -1.153322 -0.465112 5 6 0 -1.622649 -1.556417 0.135903 6 6 0 -0.666470 -0.600766 0.717525 7 6 0 -0.990946 0.841475 0.591240 8 6 0 -2.237074 1.196995 -0.104177 9 6 0 -3.074498 0.262844 -0.595940 10 1 0 -3.476889 -1.864271 -0.874619 11 1 0 -1.374790 -2.612976 0.234554 12 1 0 -2.450852 2.262191 -0.201957 13 1 0 -3.999799 0.526910 -1.104155 14 6 0 -0.177139 1.813250 1.045725 15 6 0 0.460695 -1.046941 1.307801 16 1 0 0.748499 1.634185 1.574680 17 1 0 -0.377335 2.866607 0.902962 18 1 0 1.145608 -0.420071 1.861928 19 1 0 0.717105 -2.094678 1.377844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.415867 0.000000 3 O 1.418799 2.591366 0.000000 4 C 4.910979 6.010423 4.922464 0.000000 5 C 4.009892 4.930235 4.286030 1.347940 0.000000 6 C 3.080783 3.995954 3.186908 2.467025 1.471677 7 C 3.433882 4.565344 2.879324 2.867776 2.521164 8 C 4.522381 5.794977 3.846275 2.434659 2.831330 9 C 5.133985 6.394583 4.731121 1.456585 2.439911 10 H 5.783315 6.837183 5.896114 1.089625 2.134042 11 H 4.311258 4.989852 4.892820 2.130382 1.089717 12 H 5.120975 6.418631 4.184959 3.439544 3.921968 13 H 6.094627 7.395806 5.618581 2.183807 3.395413 14 C 3.427025 4.419284 2.536870 4.213503 3.777821 15 C 2.693431 3.152179 3.194191 3.677837 2.444020 16 H 3.150518 3.842856 2.447941 4.923362 4.227571 17 H 4.176421 5.203141 3.020742 4.869072 4.658575 18 H 2.707582 2.924126 3.045000 4.604935 3.454518 19 H 3.126346 3.249400 3.970919 4.046220 2.703071 6 7 8 9 10 6 C 0.000000 7 C 1.483675 0.000000 8 C 2.524665 1.470658 0.000000 9 C 2.875694 2.466860 1.347497 0.000000 10 H 3.468404 3.955973 3.391470 2.182704 0.000000 11 H 2.187229 3.493966 3.920988 3.442247 2.491916 12 H 3.496568 2.186074 1.090828 2.131091 4.304987 13 H 3.962481 3.467926 2.134518 1.088207 2.458428 14 C 2.484881 1.346546 2.438315 3.673352 5.300966 15 C 1.348332 2.487336 3.782445 4.223429 4.575539 16 H 2.780621 2.149700 3.453019 4.605157 6.007675 17 H 3.484345 2.138889 2.694543 4.037447 5.928595 18 H 2.150799 2.787653 4.233557 4.931205 5.562543 19 H 2.140578 3.486715 4.664619 4.881597 4.766159 11 12 13 14 15 11 H 0.000000 12 H 5.011557 0.000000 13 H 4.306007 2.494875 0.000000 14 C 4.656592 2.632115 4.570491 0.000000 15 C 2.640706 4.659059 5.309477 2.942144 0.000000 16 H 4.933829 3.713041 5.563141 1.081047 2.709703 17 H 5.609591 2.426033 4.756569 1.081675 4.022691 18 H 3.716126 4.938489 6.014120 2.720950 1.081263 19 H 2.439626 5.613735 5.939884 4.022670 1.080927 16 17 18 19 16 H 0.000000 17 H 1.799325 0.000000 18 H 2.111912 3.747161 0.000000 19 H 3.734186 5.102710 1.795066 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8372960 0.6484282 0.5694189 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2623184184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 0.000067 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936858925382E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=9.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=9.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002516265 0.000305030 -0.001954935 2 8 0.000140904 -0.001125136 -0.000275746 3 8 0.001704536 0.000215897 -0.001386302 4 6 0.000124625 -0.000125332 -0.000412061 5 6 -0.000046427 0.000041881 0.000019228 6 6 -0.000485752 0.000160646 0.000538758 7 6 -0.000727638 0.000133121 0.000591192 8 6 -0.000673500 -0.000065647 0.000369096 9 6 -0.000197275 -0.000166360 -0.000178897 10 1 0.000047784 -0.000012018 -0.000072658 11 1 0.000014579 0.000008719 -0.000006613 12 1 -0.000081718 -0.000012263 0.000050481 13 1 -0.000004929 -0.000025592 -0.000036456 14 6 -0.001160984 0.000260025 0.001106209 15 6 -0.000810348 0.000299198 0.001211593 16 1 -0.000086927 0.000030157 0.000075055 17 1 -0.000135561 0.000004463 0.000148894 18 1 -0.000068511 0.000042724 0.000078107 19 1 -0.000069120 0.000030486 0.000135055 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516265 RMS 0.000646079 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005244941 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 3.50045 # 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 2.051612 -0.146624 -0.685625 2 8 0 3.229444 -0.737540 -0.169364 3 8 0 1.577337 1.189430 -0.699956 4 6 0 -2.758545 -1.154658 -0.469250 5 6 0 -1.623145 -1.556055 0.136051 6 6 0 -0.671149 -0.599170 0.723007 7 6 0 -0.998151 0.843018 0.597250 8 6 0 -2.243912 1.196419 -0.100413 9 6 0 -3.076611 0.261125 -0.597737 10 1 0 -3.471828 -1.866433 -0.883764 11 1 0 -1.373028 -2.612182 0.233742 12 1 0 -2.460726 2.261212 -0.195759 13 1 0 -4.000870 0.523740 -1.108634 14 6 0 -0.188862 1.815708 1.056678 15 6 0 0.452595 -1.043845 1.319795 16 1 0 0.738571 1.637324 1.582602 17 1 0 -0.393374 2.868934 0.919839 18 1 0 1.138059 -0.414448 1.870078 19 1 0 0.709552 -2.091151 1.393058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.415272 0.000000 3 O 1.417809 2.593106 0.000000 4 C 4.919407 6.009986 4.934354 0.000000 5 C 4.020632 4.930605 4.298800 1.347829 0.000000 6 C 3.098785 4.003760 3.206181 2.467239 1.471884 7 C 3.453435 4.578036 2.904459 2.868295 2.521680 8 C 4.538475 5.805392 3.868002 2.434841 2.831498 9 C 5.145158 6.398997 4.746728 1.456749 2.439908 10 H 5.788384 6.833140 5.904756 1.089595 2.134007 11 H 4.318839 4.985933 4.901908 2.130313 1.089728 12 H 5.137979 6.432048 4.208192 3.439717 3.922137 13 H 6.104168 7.399358 5.632633 2.183850 3.395344 14 C 3.450519 4.439264 2.568549 4.213644 3.778029 15 C 2.717273 3.165803 3.214336 3.677551 2.443830 16 H 3.170395 3.861840 2.472693 4.922914 4.227042 17 H 4.201078 5.226646 3.054205 4.869588 4.659097 18 H 2.727257 2.938980 3.061122 4.604768 3.454615 19 H 3.146940 3.259337 3.986975 4.046345 2.703307 6 7 8 9 10 6 C 0.000000 7 C 1.484133 0.000000 8 C 2.525024 1.470900 0.000000 9 C 2.875886 2.467101 1.347403 0.000000 10 H 3.468641 3.956463 3.391531 2.182776 0.000000 11 H 2.187289 3.494435 3.921166 3.442303 2.491971 12 H 3.496927 2.186152 1.090817 2.131020 4.305012 13 H 3.962686 3.468184 2.134458 1.088226 2.458328 14 C 2.485070 1.346161 2.438362 3.673270 5.301070 15 C 1.347847 2.487365 3.782449 4.223171 4.575305 16 H 2.779950 2.148964 3.452846 4.604717 6.007224 17 H 3.484773 2.138728 2.694941 4.037755 5.929044 18 H 2.150146 2.786522 4.232665 4.930513 5.562640 19 H 2.140400 3.486962 4.664925 4.881752 4.766378 11 12 13 14 15 11 H 0.000000 12 H 5.011738 0.000000 13 H 4.305988 2.494833 0.000000 14 C 4.656789 2.632193 4.570466 0.000000 15 C 2.640472 4.659156 5.309231 2.942403 0.000000 16 H 4.933212 3.713126 5.562834 1.080995 2.709154 17 H 5.610087 2.426485 4.756959 1.081589 4.023116 18 H 3.716610 4.937417 6.013444 2.719546 1.081117 19 H 2.439801 5.614095 5.940050 4.022915 1.080854 16 17 18 19 16 H 0.000000 17 H 1.799283 0.000000 18 H 2.109977 3.745509 0.000000 19 H 3.733402 5.103217 1.795132 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8257503 0.6449041 0.5674508 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8832129381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 0.000067 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967602367933E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.75D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.21D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002314237 0.000257237 -0.001778840 2 8 0.000109829 -0.001055138 -0.000263160 3 8 0.001613505 0.000212810 -0.001236033 4 6 0.000124176 -0.000118252 -0.000383192 5 6 -0.000037219 0.000043785 0.000019461 6 6 -0.000456074 0.000157060 0.000499408 7 6 -0.000689778 0.000124669 0.000552041 8 6 -0.000645211 -0.000067697 0.000353846 9 6 -0.000190099 -0.000159886 -0.000155631 10 1 0.000046878 -0.000010652 -0.000067341 11 1 0.000014755 0.000008974 -0.000005766 12 1 -0.000078682 -0.000012998 0.000049025 13 1 -0.000005507 -0.000024598 -0.000032105 14 6 -0.001069267 0.000241859 0.000986361 15 6 -0.000724127 0.000297885 0.001071323 16 1 -0.000081997 0.000028691 0.000071945 17 1 -0.000122425 0.000005452 0.000128208 18 1 -0.000063702 0.000040895 0.000073504 19 1 -0.000059293 0.000029903 0.000116948 ------------------------------------------------------------------- Cartesian Forces: Max 0.002314237 RMS 0.000593442 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005230963 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 3.76975 # 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 2.060849 -0.145453 -0.692897 2 8 0 3.230598 -0.746410 -0.171398 3 8 0 1.590716 1.191075 -0.709873 4 6 0 -2.757154 -1.156023 -0.473419 5 6 0 -1.623560 -1.555643 0.136211 6 6 0 -0.675918 -0.597460 0.728516 7 6 0 -1.005584 0.844576 0.603338 8 6 0 -2.250999 1.195787 -0.096495 9 6 0 -3.078847 0.259309 -0.599442 10 1 0 -3.466541 -1.868672 -0.893012 11 1 0 -1.371084 -2.611308 0.232933 12 1 0 -2.471036 2.260134 -0.189264 13 1 0 -4.002113 0.520417 -1.112938 14 6 0 -0.200626 1.818230 1.067341 15 6 0 0.444722 -1.040512 1.331357 16 1 0 0.728262 1.640658 1.590882 17 1 0 -0.409200 2.871250 0.935769 18 1 0 1.130357 -0.408701 1.878400 19 1 0 0.702481 -2.087353 1.407418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.414718 0.000000 3 O 1.416905 2.594806 0.000000 4 C 4.927735 6.009341 4.946590 0.000000 5 C 4.031244 4.930754 4.311832 1.347731 0.000000 6 C 3.116828 4.011596 3.225748 2.467425 1.472062 7 C 3.473240 4.590936 2.930078 2.868763 2.522133 8 C 4.554849 5.815982 3.890376 2.435010 2.831643 9 C 5.156457 6.403421 4.762899 1.456892 2.439897 10 H 5.793235 6.828754 5.913666 1.089567 2.133978 11 H 4.326172 4.981647 4.911136 2.130253 1.089738 12 H 5.155432 6.445794 4.232228 3.439874 3.922283 13 H 6.113864 7.402937 5.647299 2.183887 3.395278 14 C 3.474012 4.459278 2.600139 4.213782 3.778197 15 C 2.740548 3.178974 3.234177 3.677305 2.443671 16 H 3.190866 3.881419 2.497884 4.922488 4.226521 17 H 4.225423 5.249898 3.087198 4.870075 4.659544 18 H 2.747123 2.954104 3.077397 4.604594 3.454673 19 H 3.166617 3.268358 4.002496 4.046480 2.703544 6 7 8 9 10 6 C 0.000000 7 C 1.484526 0.000000 8 C 2.525323 1.471113 0.000000 9 C 2.876038 2.467314 1.347323 0.000000 10 H 3.468848 3.956904 3.391591 2.182841 0.000000 11 H 2.187337 3.494843 3.921320 3.442347 2.492028 12 H 3.497229 2.186223 1.090805 2.130957 4.305035 13 H 3.962850 3.468411 2.134405 1.088244 2.458242 14 C 2.485209 1.345830 2.438438 3.673222 5.301173 15 C 1.347422 2.487359 3.782421 4.222921 4.575111 16 H 2.779311 2.148304 3.452702 4.604316 6.006788 17 H 3.485118 2.138596 2.695361 4.038084 5.929472 18 H 2.149533 2.785450 4.231804 4.929842 5.562707 19 H 2.140251 3.487153 4.665170 4.881881 4.766607 11 12 13 14 15 11 H 0.000000 12 H 5.011895 0.000000 13 H 4.305972 2.494792 0.000000 14 C 4.656933 2.632318 4.570476 0.000000 15 C 2.640282 4.659205 5.308995 2.942547 0.000000 16 H 4.932595 3.713244 5.562557 1.080953 2.708582 17 H 5.610495 2.427000 4.757378 1.081511 4.023376 18 H 3.717022 4.936390 6.012788 2.718189 1.080989 19 H 2.440003 5.614379 5.940191 4.023038 1.080787 16 17 18 19 16 H 0.000000 17 H 1.799265 0.000000 18 H 2.108131 3.743911 0.000000 19 H 3.732611 5.103532 1.795209 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144814 0.6413893 0.5654541 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5072479948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000473 0.000115 0.000425 Rot= 1.000000 -0.000041 0.000066 -0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995839453071E-02 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002127003 0.000214513 -0.001619095 2 8 0.000081531 -0.000986948 -0.000249885 3 8 0.001528970 0.000208203 -0.001103309 4 6 0.000120655 -0.000111214 -0.000351897 5 6 -0.000027729 0.000045021 0.000017225 6 6 -0.000424919 0.000152558 0.000458867 7 6 -0.000650735 0.000117192 0.000512437 8 6 -0.000614456 -0.000068848 0.000334727 9 6 -0.000183598 -0.000153327 -0.000132966 10 1 0.000045290 -0.000009407 -0.000061597 11 1 0.000014974 0.000009177 -0.000005393 12 1 -0.000075153 -0.000013563 0.000046729 13 1 -0.000006108 -0.000023608 -0.000027952 14 6 -0.000988917 0.000226619 0.000883828 15 6 -0.000647729 0.000292193 0.000948133 16 1 -0.000077534 0.000027495 0.000068626 17 1 -0.000111452 0.000006106 0.000111266 18 1 -0.000059201 0.000038835 0.000068924 19 1 -0.000050892 0.000029004 0.000101330 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127003 RMS 0.000545479 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005308681 at pt 71 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 4.03904 # 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 2.070064 -0.144373 -0.700109 2 8 0 3.231617 -0.755451 -0.173476 3 8 0 1.604498 1.192844 -0.719511 4 6 0 -2.755708 -1.157416 -0.477564 5 6 0 -1.623882 -1.555184 0.136355 6 6 0 -0.680738 -0.595645 0.734004 7 6 0 -1.013206 0.846152 0.609464 8 6 0 -2.258297 1.195098 -0.092475 9 6 0 -3.081212 0.257401 -0.601030 10 1 0 -3.461096 -1.870982 -0.902240 11 1 0 -1.368936 -2.610357 0.232077 12 1 0 -2.481709 2.258958 -0.182582 13 1 0 -4.003544 0.516946 -1.117028 14 6 0 -0.212463 1.820828 1.077766 15 6 0 0.437070 -1.036975 1.342502 16 1 0 0.717581 1.644196 1.599503 17 1 0 -0.424912 2.873578 0.950908 18 1 0 1.122528 -0.402851 1.886869 19 1 0 0.695865 -2.083321 1.420971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.414201 0.000000 3 O 1.416079 2.596445 0.000000 4 C 4.935976 6.008503 4.959199 0.000000 5 C 4.041695 4.930663 4.325113 1.347645 0.000000 6 C 3.134842 4.019400 3.245566 2.467587 1.472216 7 C 3.493233 4.603982 2.956136 2.869186 2.522533 8 C 4.571446 5.826694 3.913357 2.435166 2.831766 9 C 5.167870 6.407846 4.779641 1.457018 2.439880 10 H 5.797910 6.824068 5.922893 1.089540 2.133954 11 H 4.333217 4.976971 4.920485 2.130203 1.089747 12 H 5.173246 6.459786 4.256991 3.440015 3.922406 13 H 6.123715 7.406541 5.662596 2.183917 3.395215 14 C 3.497540 4.479343 2.631713 4.213916 3.778336 15 C 2.763271 3.191698 3.253748 3.677089 2.443534 16 H 3.211916 3.901556 2.523522 4.922090 4.226024 17 H 4.249564 5.272978 3.119883 4.870529 4.659932 18 H 2.767144 2.969445 3.093825 4.604414 3.454698 19 H 3.185424 3.276513 4.017529 4.046615 2.703774 6 7 8 9 10 6 C 0.000000 7 C 1.484865 0.000000 8 C 2.525574 1.471304 0.000000 9 C 2.876157 2.467504 1.347254 0.000000 10 H 3.469030 3.957301 3.391650 2.182900 0.000000 11 H 2.187376 3.495200 3.921452 3.442381 2.492083 12 H 3.497483 2.186289 1.090794 2.130901 4.305057 13 H 3.962981 3.468613 2.134358 1.088262 2.458167 14 C 2.485316 1.345544 2.438533 3.673198 5.301274 15 C 1.347047 2.487330 3.782369 4.222681 4.574946 16 H 2.778717 2.147714 3.452583 4.603952 6.006374 17 H 3.485399 2.138488 2.695783 4.038419 5.929875 18 H 2.148961 2.784444 4.230983 4.929199 5.562746 19 H 2.140126 3.487303 4.665364 4.881985 4.766835 11 12 13 14 15 11 H 0.000000 12 H 5.012029 0.000000 13 H 4.305957 2.494751 0.000000 14 C 4.657040 2.632473 4.570506 0.000000 15 C 2.640120 4.659219 5.308767 2.942621 0.000000 16 H 4.932000 3.713383 5.562307 1.080921 2.708027 17 H 5.610833 2.427544 4.757802 1.081439 4.023529 18 H 3.717366 4.935420 6.012157 2.716909 1.080879 19 H 2.440213 5.614601 5.940309 4.023087 1.080728 16 17 18 19 16 H 0.000000 17 H 1.799263 0.000000 18 H 2.106409 3.742403 0.000000 19 H 3.731853 5.103719 1.795294 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8034849 0.6378887 0.5634310 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1345028544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 0.000065 -0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102181098601E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.58D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001955615 0.000177518 -0.001475391 2 8 0.000055736 -0.000921774 -0.000236360 3 8 0.001449965 0.000202377 -0.000986845 4 6 0.000114876 -0.000104384 -0.000319782 5 6 -0.000018386 0.000045675 0.000013491 6 6 -0.000393559 0.000147418 0.000418774 7 6 -0.000611636 0.000110492 0.000473526 8 6 -0.000582187 -0.000069176 0.000313092 9 6 -0.000177667 -0.000146877 -0.000111589 10 1 0.000043197 -0.000008313 -0.000055738 11 1 0.000015203 0.000009343 -0.000005352 12 1 -0.000071294 -0.000013933 0.000043851 13 1 -0.000006713 -0.000022639 -0.000024066 14 6 -0.000918149 0.000213006 0.000796483 15 6 -0.000580498 0.000283794 0.000840697 16 1 -0.000073497 0.000026394 0.000065331 17 1 -0.000102185 0.000006439 0.000097416 18 1 -0.000055067 0.000036683 0.000064479 19 1 -0.000043755 0.000027955 0.000087983 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955615 RMS 0.000502057 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005448695 at pt 71 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 4.30834 # 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 2.079247 -0.143380 -0.707259 2 8 0 3.232488 -0.764641 -0.175588 3 8 0 1.618675 1.194732 -0.728883 4 6 0 -2.754233 -1.158834 -0.481639 5 6 0 -1.624101 -1.554679 0.136462 6 6 0 -0.685575 -0.593733 0.739429 7 6 0 -1.020984 0.847747 0.615592 8 6 0 -2.265770 1.194356 -0.088400 9 6 0 -3.083707 0.255404 -0.602485 10 1 0 -3.455553 -1.873357 -0.911347 11 1 0 -1.366572 -2.609329 0.231133 12 1 0 -2.492669 2.257690 -0.175816 13 1 0 -4.005174 0.513332 -1.120870 14 6 0 -0.224396 1.823503 1.088001 15 6 0 0.429629 -1.033259 1.353252 16 1 0 0.706535 1.647932 1.608461 17 1 0 -0.440583 2.875927 0.965393 18 1 0 1.114588 -0.396914 1.895463 19 1 0 0.689674 -2.079084 1.433772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.413720 0.000000 3 O 1.415323 2.598013 0.000000 4 C 4.944146 6.007486 4.972196 0.000000 5 C 4.051964 4.930313 4.338626 1.347569 0.000000 6 C 3.152771 4.027119 3.265596 2.467730 1.472350 7 C 3.513360 4.617119 2.982585 2.869571 2.522888 8 C 4.588212 5.837475 3.936894 2.435310 2.831871 9 C 5.179392 6.412259 4.796948 1.457130 2.439856 10 H 5.802455 6.819126 5.932474 1.089514 2.133934 11 H 4.339949 4.971886 4.929931 2.130160 1.089757 12 H 5.191337 6.473941 4.282396 3.440142 3.922510 13 H 6.133720 7.410163 5.678524 2.183943 3.395153 14 C 3.521130 4.499466 2.663330 4.214045 3.778454 15 C 2.785467 3.203986 3.273081 3.676897 2.443412 16 H 3.233527 3.922216 2.549620 4.921724 4.225560 17 H 4.273584 5.295945 3.152385 4.870952 4.660269 18 H 2.787293 2.984958 3.110407 4.604227 3.454695 19 H 3.203417 3.283855 4.032121 4.046746 2.703991 6 7 8 9 10 6 C 0.000000 7 C 1.485159 0.000000 8 C 2.525783 1.471474 0.000000 9 C 2.876248 2.467673 1.347195 0.000000 10 H 3.469189 3.957660 3.391708 2.182954 0.000000 11 H 2.187407 3.495513 3.921565 3.442407 2.492138 12 H 3.497696 2.186350 1.090781 2.130849 4.305078 13 H 3.963084 3.468793 2.134318 1.088278 2.458102 14 C 2.485401 1.345296 2.438638 3.673192 5.301371 15 C 1.346716 2.487288 3.782302 4.222451 4.574802 16 H 2.778174 2.147185 3.452487 4.603624 6.005987 17 H 3.485631 2.138397 2.696195 4.038748 5.930252 18 H 2.148427 2.783508 4.230210 4.928585 5.562755 19 H 2.140021 3.487421 4.665519 4.882068 4.767054 11 12 13 14 15 11 H 0.000000 12 H 5.012142 0.000000 13 H 4.305942 2.494710 0.000000 14 C 4.657122 2.632644 4.570551 0.000000 15 C 2.639979 4.659208 5.308550 2.942651 0.000000 16 H 4.931438 3.713537 5.562082 1.080896 2.707507 17 H 5.611117 2.428092 4.758220 1.081373 4.023610 18 H 3.717651 4.934513 6.011553 2.715718 1.080784 19 H 2.440419 5.614774 5.940405 4.023092 1.080675 16 17 18 19 16 H 0.000000 17 H 1.799274 0.000000 18 H 2.104822 3.741000 0.000000 19 H 3.731146 5.103822 1.795385 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7927546 0.6344063 0.5613840 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7650804679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 0.000063 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104574100122E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001799985 0.000146372 -0.001346917 2 8 0.000032170 -0.000860177 -0.000222950 3 8 0.001375710 0.000195603 -0.000884989 4 6 0.000107612 -0.000097842 -0.000288160 5 6 -0.000009570 0.000045832 0.000009152 6 6 -0.000363028 0.000141815 0.000380441 7 6 -0.000573324 0.000104389 0.000436255 8 6 -0.000549207 -0.000068792 0.000290148 9 6 -0.000172050 -0.000140652 -0.000092042 10 1 0.000040776 -0.000007373 -0.000050019 11 1 0.000015390 0.000009479 -0.000005495 12 1 -0.000067244 -0.000014102 0.000040620 13 1 -0.000007266 -0.000021697 -0.000020532 14 6 -0.000855299 0.000200230 0.000722012 15 6 -0.000521555 0.000273748 0.000747396 16 1 -0.000069838 0.000025297 0.000062164 17 1 -0.000094235 0.000006498 0.000086049 18 1 -0.000051311 0.000034521 0.000060232 19 1 -0.000037717 0.000026851 0.000076637 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799985 RMS 0.000462890 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005632722 at pt 71 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 4.57764 # 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 2.088390 -0.142467 -0.714350 2 8 0 3.233200 -0.773962 -0.177722 3 8 0 1.633236 1.196732 -0.738005 4 6 0 -2.752749 -1.160277 -0.485606 5 6 0 -1.624211 -1.554130 0.136519 6 6 0 -0.690405 -0.591734 0.744763 7 6 0 -1.028887 0.849357 0.621696 8 6 0 -2.273379 1.193562 -0.084315 9 6 0 -3.086331 0.253326 -0.603796 10 1 0 -3.449965 -1.875790 -0.920252 11 1 0 -1.363986 -2.608227 0.230076 12 1 0 -2.503847 2.256332 -0.169058 13 1 0 -4.007004 0.509583 -1.124449 14 6 0 -0.236438 1.826248 1.098087 15 6 0 0.422389 -1.029387 1.363631 16 1 0 0.695132 1.651851 1.617757 17 1 0 -0.456264 2.878299 0.979343 18 1 0 1.106553 -0.390904 1.904166 19 1 0 0.683877 -2.074669 1.445881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.413274 0.000000 3 O 1.414630 2.599507 0.000000 4 C 4.952261 6.006297 4.985585 0.000000 5 C 4.062041 4.929690 4.352355 1.347500 0.000000 6 C 3.170577 4.034707 3.285806 2.467855 1.472468 7 C 3.533575 4.630293 3.009378 2.869921 2.523204 8 C 4.605101 5.848272 3.960930 2.435443 2.831960 9 C 5.191013 6.416645 4.814805 1.457229 2.439827 10 H 5.806908 6.813961 5.942435 1.089489 2.133918 11 H 4.346357 4.966381 4.939457 2.130123 1.089766 12 H 5.209628 6.488178 4.308353 3.440257 3.922596 13 H 6.143873 7.413793 5.695070 2.183965 3.395092 14 C 3.544798 4.519642 2.695033 4.214171 3.778556 15 C 2.807168 3.215847 3.292207 3.676725 2.443303 16 H 3.255683 3.943362 2.576197 4.921390 4.225131 17 H 4.297544 5.318829 3.184801 4.871346 4.660567 18 H 2.807553 3.000603 3.127147 4.604037 3.454670 19 H 3.220662 3.290437 4.046320 4.046869 2.704193 6 7 8 9 10 6 C 0.000000 7 C 1.485415 0.000000 8 C 2.525957 1.471629 0.000000 9 C 2.876317 2.467825 1.347143 0.000000 10 H 3.469329 3.957985 3.391764 2.183004 0.000000 11 H 2.187432 3.495790 3.921662 3.442426 2.492192 12 H 3.497873 2.186407 1.090769 2.130803 4.305097 13 H 3.963164 3.468955 2.134282 1.088294 2.458047 14 C 2.485470 1.345080 2.438749 3.673198 5.301465 15 C 1.346421 2.487237 3.782223 4.222231 4.574674 16 H 2.777680 2.146712 3.452410 4.603329 6.005628 17 H 3.485825 2.138320 2.696594 4.039068 5.930604 18 H 2.147931 2.782639 4.229484 4.928000 5.562740 19 H 2.139934 3.487516 4.665640 4.882131 4.767262 11 12 13 14 15 11 H 0.000000 12 H 5.012237 0.000000 13 H 4.305928 2.494671 0.000000 14 C 4.657185 2.632826 4.570606 0.000000 15 C 2.639852 4.659177 5.308341 2.942654 0.000000 16 H 4.930912 3.713700 5.561883 1.080876 2.707029 17 H 5.611357 2.428634 4.758625 1.081312 4.023644 18 H 3.717884 4.933670 6.010977 2.714618 1.080703 19 H 2.440617 5.614907 5.940481 4.023070 1.080628 16 17 18 19 16 H 0.000000 17 H 1.799294 0.000000 18 H 2.103365 3.739703 0.000000 19 H 3.730499 5.103868 1.795479 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7822820 0.6309456 0.5593162 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3990968767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 0.000062 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106783322129E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001659369 0.000120807 -0.001232600 2 8 0.000010559 -0.000802281 -0.000209947 3 8 0.001305541 0.000188138 -0.000795918 4 6 0.000099600 -0.000091645 -0.000258016 5 6 -0.000001655 0.000045557 0.000004970 6 6 -0.000334024 0.000135865 0.000344767 7 6 -0.000536371 0.000098711 0.000401288 8 6 -0.000516196 -0.000067827 0.000266912 9 6 -0.000166427 -0.000134660 -0.000074764 10 1 0.000038182 -0.000006573 -0.000044611 11 1 0.000015485 0.000009590 -0.000005691 12 1 -0.000063126 -0.000014084 0.000037241 13 1 -0.000007720 -0.000020779 -0.000017398 14 6 -0.000798900 0.000187873 0.000658166 15 6 -0.000469995 0.000262691 0.000666593 16 1 -0.000066486 0.000024154 0.000059132 17 1 -0.000087301 0.000006339 0.000076642 18 1 -0.000047914 0.000032391 0.000056214 19 1 -0.000032622 0.000025732 0.000067021 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659369 RMS 0.000427613 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005848684 at pt 71 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 4.84694 # 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 2.097491 -0.141623 -0.721389 2 8 0 3.233738 -0.783395 -0.179869 3 8 0 1.648161 1.198837 -0.746891 4 6 0 -2.751272 -1.161741 -0.489439 5 6 0 -1.624215 -1.553540 0.136521 6 6 0 -0.695211 -0.589657 0.749989 7 6 0 -1.036889 0.850980 0.627755 8 6 0 -2.281090 1.192719 -0.080255 9 6 0 -3.089076 0.251170 -0.604964 10 1 0 -3.444373 -1.878276 -0.928898 11 1 0 -1.361182 -2.607054 0.228896 12 1 0 -2.515177 2.254891 -0.162380 13 1 0 -4.009027 0.505707 -1.127762 14 6 0 -0.248593 1.829053 1.108060 15 6 0 0.415334 -1.025379 1.373667 16 1 0 0.683386 1.655930 1.627392 17 1 0 -0.471983 2.880688 0.992855 18 1 0 1.098434 -0.384832 1.912966 19 1 0 0.678442 -2.070097 1.457362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.412860 0.000000 3 O 1.413995 2.600925 0.000000 4 C 4.960338 6.004942 4.999363 0.000000 5 C 4.071930 4.928786 4.366285 1.347439 0.000000 6 C 3.188239 4.042129 3.306169 2.467965 1.472570 7 C 3.553842 4.643457 3.036470 2.870240 2.523486 8 C 4.622067 5.859035 3.985406 2.435567 2.832035 9 C 5.202723 6.420982 4.833181 1.457318 2.439795 10 H 5.811306 6.808596 5.952786 1.089465 2.133904 11 H 4.352449 4.960455 4.949052 2.130091 1.089775 12 H 5.228047 6.502423 4.334776 3.440361 3.922666 13 H 6.154165 7.417408 5.712204 2.183984 3.395032 14 C 3.568551 4.539854 2.726846 4.214292 3.778646 15 C 2.828417 3.227295 3.311158 3.676569 2.443204 16 H 3.278363 3.964946 2.603256 4.921089 4.224738 17 H 4.321481 5.341644 3.217197 4.871713 4.660829 18 H 2.827913 3.016345 3.144049 4.603843 3.454627 19 H 3.237232 3.296312 4.060175 4.046985 2.704382 6 7 8 9 10 6 C 0.000000 7 C 1.485638 0.000000 8 C 2.526101 1.471768 0.000000 9 C 2.876365 2.467963 1.347098 0.000000 10 H 3.469451 3.958281 3.391818 2.183050 0.000000 11 H 2.187452 3.496035 3.921745 3.442439 2.492245 12 H 3.498020 2.186462 1.090757 2.130760 4.305116 13 H 3.963225 3.469101 2.134250 1.088310 2.457999 14 C 2.485526 1.344890 2.438865 3.673215 5.301556 15 C 1.346157 2.487180 3.782137 4.222020 4.574557 16 H 2.777233 2.146290 3.452353 4.603067 6.005298 17 H 3.485988 2.138254 2.696975 4.039377 5.930933 18 H 2.147471 2.781834 4.228804 4.927444 5.562702 19 H 2.139860 3.487593 4.665734 4.882178 4.767456 11 12 13 14 15 11 H 0.000000 12 H 5.012316 0.000000 13 H 4.305913 2.494633 0.000000 14 C 4.657234 2.633014 4.570669 0.000000 15 C 2.639736 4.659132 5.308140 2.942640 0.000000 16 H 4.930424 3.713871 5.561710 1.080861 2.706593 17 H 5.611562 2.429162 4.759016 1.081255 4.023645 18 H 3.718074 4.932888 6.010428 2.713603 1.080633 19 H 2.440803 5.615006 5.940539 4.023031 1.080586 16 17 18 19 16 H 0.000000 17 H 1.799319 0.000000 18 H 2.102029 3.738507 0.000000 19 H 3.729908 5.103873 1.795574 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7720561 0.6275095 0.5572311 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0366726553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000481 0.000128 0.000403 Rot= 1.000000 -0.000036 0.000061 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108826962356E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.29D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001532612 0.000100335 -0.001131242 2 8 -0.000009316 -0.000747948 -0.000197570 3 8 0.001238915 0.000180218 -0.000717802 4 6 0.000091429 -0.000085820 -0.000230003 5 6 0.000005070 0.000044903 0.000001488 6 6 -0.000307023 0.000129646 0.000312337 7 6 -0.000501126 0.000093326 0.000368992 8 6 -0.000483701 -0.000066431 0.000244164 9 6 -0.000160500 -0.000128850 -0.000060001 10 1 0.000035553 -0.000005890 -0.000039623 11 1 0.000015452 0.000009665 -0.000005839 12 1 -0.000059036 -0.000013909 0.000033870 13 1 -0.000008026 -0.000019880 -0.000014697 14 6 -0.000747680 0.000175737 0.000602907 15 6 -0.000424924 0.000251000 0.000596743 16 1 -0.000063375 0.000022954 0.000056200 17 1 -0.000081147 0.000006021 0.000068759 18 1 -0.000044845 0.000030306 0.000052436 19 1 -0.000028332 0.000024617 0.000058881 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532612 RMS 0.000395823 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006096286 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.11624 # 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 2.106549 -0.140836 -0.728386 2 8 0 3.234092 -0.792923 -0.182024 3 8 0 1.663428 1.201042 -0.755553 4 6 0 -2.749815 -1.163226 -0.493122 5 6 0 -1.624117 -1.552914 0.136473 6 6 0 -0.699980 -0.587514 0.755102 7 6 0 -1.044967 0.852611 0.633758 8 6 0 -2.288871 1.191831 -0.076248 9 6 0 -3.091929 0.248944 -0.605994 10 1 0 -3.438807 -1.880807 -0.937250 11 1 0 -1.358175 -2.605816 0.227602 12 1 0 -2.526601 2.253373 -0.155840 13 1 0 -4.011227 0.501716 -1.130826 14 6 0 -0.260857 1.831904 1.117947 15 6 0 0.408451 -1.021258 1.383393 16 1 0 0.671316 1.660140 1.637354 17 1 0 -0.487755 2.883087 1.006003 18 1 0 1.090242 -0.378712 1.921851 19 1 0 0.673335 -2.065392 1.468279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.412474 0.000000 3 O 1.413411 2.602272 0.000000 4 C 4.968389 6.003419 5.013516 0.000000 5 C 4.081643 4.927598 4.380404 1.347384 0.000000 6 C 3.205754 4.049360 3.326666 2.468062 1.472660 7 C 3.574133 4.656569 3.063821 2.870533 2.523739 8 C 4.639073 5.869716 4.010263 2.435681 2.832097 9 C 5.214507 6.425246 4.852039 1.457397 2.439760 10 H 5.815677 6.803046 5.963523 1.089442 2.133893 11 H 4.358251 4.954118 4.958714 2.130063 1.089785 12 H 5.246534 6.516609 4.361582 3.440455 3.922722 13 H 6.164577 7.420981 5.729886 2.184000 3.394974 14 C 3.592389 4.560078 2.758780 4.214411 3.778726 15 C 2.849261 3.238350 3.329966 3.676426 2.443112 16 H 3.301535 3.986913 2.630792 4.920819 4.224379 17 H 4.345415 5.364383 3.249607 4.872056 4.661063 18 H 2.848372 3.032154 3.161117 4.603650 3.454572 19 H 3.253207 3.301538 4.073734 4.047092 2.704556 6 7 8 9 10 6 C 0.000000 7 C 1.485833 0.000000 8 C 2.526220 1.471896 0.000000 9 C 2.876398 2.468087 1.347059 0.000000 10 H 3.469559 3.958549 3.391870 2.183094 0.000000 11 H 2.187469 3.496252 3.921816 3.442447 2.492298 12 H 3.498142 2.186513 1.090744 2.130721 4.305133 13 H 3.963269 3.469233 2.134221 1.088324 2.457957 14 C 2.485572 1.344724 2.438983 3.673242 5.301644 15 C 1.345921 2.487119 3.782045 4.221817 4.574451 16 H 2.776828 2.145912 3.452312 4.602837 6.004999 17 H 3.486124 2.138196 2.697338 4.039674 5.931242 18 H 2.147044 2.781089 4.228169 4.926917 5.562646 19 H 2.139799 3.487654 4.665805 4.882210 4.767636 11 12 13 14 15 11 H 0.000000 12 H 5.012381 0.000000 13 H 4.305899 2.494597 0.000000 14 C 4.657272 2.633205 4.570739 0.000000 15 C 2.639629 4.659075 5.307947 2.942613 0.000000 16 H 4.929971 3.714047 5.561563 1.080849 2.706195 17 H 5.611737 2.429673 4.759393 1.081202 4.023620 18 H 3.718227 4.932163 6.009906 2.712666 1.080574 19 H 2.440977 5.615077 5.940582 4.022980 1.080549 16 17 18 19 16 H 0.000000 17 H 1.799347 0.000000 18 H 2.100799 3.737404 0.000000 19 H 3.729368 5.103849 1.795669 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7620628 0.6241005 0.5551323 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6779173977 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 0.000060 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110721042767E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001418411 0.000084362 -0.001041609 2 8 -0.000027653 -0.000696899 -0.000185991 3 8 0.001175382 0.000172048 -0.000648881 4 6 0.000083529 -0.000080363 -0.000204483 5 6 0.000010463 0.000043917 -0.000000966 6 6 -0.000282272 0.000123204 0.000283402 7 6 -0.000467775 0.000088108 0.000339515 8 6 -0.000452102 -0.000064737 0.000222425 9 6 -0.000154067 -0.000123167 -0.000047812 10 1 0.000032990 -0.000005299 -0.000035112 11 1 0.000015265 0.000009698 -0.000005871 12 1 -0.000055046 -0.000013612 0.000030622 13 1 -0.000008157 -0.000018991 -0.000012429 14 6 -0.000700587 0.000163770 0.000554458 15 6 -0.000385556 0.000238887 0.000536456 16 1 -0.000060437 0.000021699 0.000053323 17 1 -0.000075587 0.000005593 0.000062049 18 1 -0.000042070 0.000028273 0.000048909 19 1 -0.000024732 0.000023508 0.000051994 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418411 RMS 0.000367116 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 35 Maximum DWI gradient std dev = 0.006377561 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.38555 # 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 2.115564 -0.140092 -0.735353 2 8 0 3.234248 -0.802531 -0.184180 3 8 0 1.679011 1.203340 -0.764002 4 6 0 -2.748382 -1.164729 -0.496649 5 6 0 -1.623928 -1.552257 0.136388 6 6 0 -0.704710 -0.585316 0.760108 7 6 0 -1.053103 0.854243 0.639700 8 6 0 -2.296693 1.190899 -0.072315 9 6 0 -3.094874 0.246654 -0.606903 10 1 0 -3.433287 -1.883378 -0.945295 11 1 0 -1.354989 -2.604517 0.226216 12 1 0 -2.538070 2.251785 -0.149478 13 1 0 -4.013577 0.497621 -1.133668 14 6 0 -0.273220 1.834787 1.127764 15 6 0 0.401721 -1.017043 1.392842 16 1 0 0.658951 1.664455 1.647626 17 1 0 -0.503577 2.885484 1.018838 18 1 0 1.081982 -0.372560 1.930819 19 1 0 0.668520 -2.060577 1.478696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.412116 0.000000 3 O 1.412873 2.603550 0.000000 4 C 4.976428 6.001723 5.028025 0.000000 5 C 4.091203 4.926127 4.394703 1.347334 0.000000 6 C 3.223131 4.056384 3.347286 2.468147 1.472740 7 C 3.594430 4.669588 3.091390 2.870802 2.523966 8 C 4.656090 5.880271 4.035444 2.435788 2.832150 9 C 5.226350 6.429406 4.871335 1.457468 2.439722 10 H 5.820040 6.797319 5.974637 1.089420 2.133884 11 H 4.363799 4.947390 4.968447 2.130040 1.089794 12 H 5.265040 6.530674 4.388695 3.440541 3.922768 13 H 6.175087 7.424479 5.748065 2.184014 3.394917 14 C 3.616303 4.580281 2.790825 4.214527 3.778797 15 C 2.869759 3.249034 3.348663 3.676294 2.443028 16 H 3.325162 4.009200 2.658778 4.920581 4.224052 17 H 4.369348 5.387025 3.282045 4.872378 4.661271 18 H 2.868938 3.048006 3.178358 4.603457 3.454507 19 H 3.268672 3.306175 4.087045 4.047191 2.704718 6 7 8 9 10 6 C 0.000000 7 C 1.486003 0.000000 8 C 2.526317 1.472012 0.000000 9 C 2.876417 2.468200 1.347024 0.000000 10 H 3.469654 3.958795 3.391920 2.183134 0.000000 11 H 2.187482 3.496445 3.921876 3.442451 2.492349 12 H 3.498242 2.186562 1.090732 2.130684 4.305150 13 H 3.963299 3.469354 2.134197 1.088339 2.457921 14 C 2.485610 1.344578 2.439103 3.673277 5.301731 15 C 1.345708 2.487056 3.781949 4.221621 4.574353 16 H 2.776460 2.145574 3.452287 4.602637 6.004730 17 H 3.486237 2.138145 2.697684 4.039960 5.931532 18 H 2.146648 2.780399 4.227575 4.926416 5.562576 19 H 2.139748 3.487703 4.665857 4.882230 4.767804 11 12 13 14 15 11 H 0.000000 12 H 5.012434 0.000000 13 H 4.305884 2.494562 0.000000 14 C 4.657299 2.633397 4.570816 0.000000 15 C 2.639531 4.659009 5.307760 2.942575 0.000000 16 H 4.929552 3.714228 5.561440 1.080839 2.705830 17 H 5.611886 2.430165 4.759756 1.081153 4.023576 18 H 3.718351 4.931490 6.009410 2.711798 1.080524 19 H 2.441140 5.615126 5.940610 4.022920 1.080516 16 17 18 19 16 H 0.000000 17 H 1.799377 0.000000 18 H 2.099662 3.736382 0.000000 19 H 3.728873 5.103802 1.795764 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522854 0.6207205 0.5530234 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3229205195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000485 0.000131 0.000398 Rot= 1.000000 -0.000033 0.000059 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112479512750E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001315440 0.000072297 -0.000962472 2 8 -0.000044610 -0.000648822 -0.000175336 3 8 0.001114566 0.000163791 -0.000587546 4 6 0.000076193 -0.000075268 -0.000181584 5 6 0.000014462 0.000042634 -0.000002265 6 6 -0.000259829 0.000116559 0.000257986 7 6 -0.000436365 0.000082985 0.000312790 8 6 -0.000421678 -0.000062870 0.000202018 9 6 -0.000147009 -0.000117544 -0.000038094 10 1 0.000030561 -0.000004773 -0.000031084 11 1 0.000014917 0.000009677 -0.000005754 12 1 -0.000051202 -0.000013227 0.000027564 13 1 -0.000008103 -0.000018105 -0.000010576 14 6 -0.000656760 0.000151980 0.000511328 15 6 -0.000351208 0.000226484 0.000484522 16 1 -0.000057611 0.000020401 0.000050452 17 1 -0.000070481 0.000005102 0.000056232 18 1 -0.000039558 0.000026291 0.000045638 19 1 -0.000021724 0.000022407 0.000046182 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315440 RMS 0.000341107 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 = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006703356 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.65485 # 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 2.124542 -0.139375 -0.742309 2 8 0 3.234193 -0.812202 -0.186336 3 8 0 1.694882 1.205729 -0.772239 4 6 0 -2.746977 -1.166248 -0.500019 5 6 0 -1.623662 -1.551573 0.136281 6 6 0 -0.709402 -0.583077 0.765020 7 6 0 -1.061281 0.855869 0.645581 8 6 0 -2.304531 1.189926 -0.068469 9 6 0 -3.097889 0.244306 -0.607709 10 1 0 -3.427822 -1.885983 -0.953033 11 1 0 -1.351652 -2.603167 0.224770 12 1 0 -2.549544 2.250131 -0.143319 13 1 0 -4.016046 0.493434 -1.136325 14 6 0 -0.285666 1.837686 1.137518 15 6 0 0.395123 -1.012756 1.402056 16 1 0 0.646324 1.668845 1.658176 17 1 0 -0.519436 2.887868 1.031394 18 1 0 1.073658 -0.366390 1.939868 19 1 0 0.663957 -2.055673 1.488685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.411781 0.000000 3 O 1.412377 2.604766 0.000000 4 C 4.984463 5.999845 5.042866 0.000000 5 C 4.100641 4.924379 4.409179 1.347290 0.000000 6 C 3.240393 4.063190 3.368023 2.468223 1.472810 7 C 3.614722 4.682482 3.119143 2.871050 2.524170 8 C 4.673092 5.890659 4.060893 2.435888 2.832194 9 C 5.238236 6.433431 4.891019 1.457533 2.439683 10 H 5.824413 6.791412 5.986106 1.089399 2.133876 11 H 4.369146 4.940298 4.978262 2.130020 1.089802 12 H 5.283522 6.544566 4.416047 3.440620 3.922804 13 H 6.185670 7.427862 5.766682 2.184025 3.394861 14 C 3.640277 4.600423 2.822961 4.214641 3.778860 15 C 2.889980 3.259376 3.367285 3.676172 2.442950 16 H 3.349196 4.031734 2.687167 4.920371 4.223753 17 H 4.393273 5.409539 3.314497 4.872681 4.661457 18 H 2.889631 3.063887 3.195779 4.603268 3.454435 19 H 3.283723 3.310291 4.100162 4.047281 2.704868 6 7 8 9 10 6 C 0.000000 7 C 1.486153 0.000000 8 C 2.526397 1.472119 0.000000 9 C 2.876425 2.468303 1.346994 0.000000 10 H 3.469738 3.959019 3.391969 2.183171 0.000000 11 H 2.187492 3.496617 3.921929 3.442451 2.492399 12 H 3.498324 2.186608 1.090719 2.130651 4.305165 13 H 3.963318 3.469465 2.134175 1.088352 2.457891 14 C 2.485639 1.344450 2.439224 3.673320 5.301816 15 C 1.345516 2.486991 3.781849 4.221433 4.574263 16 H 2.776125 2.145272 3.452276 4.602464 6.004488 17 H 3.486331 2.138099 2.698012 4.040235 5.931805 18 H 2.146281 2.779759 4.227020 4.925942 5.562496 19 H 2.139706 3.487742 4.665893 4.882239 4.767959 11 12 13 14 15 11 H 0.000000 12 H 5.012478 0.000000 13 H 4.305869 2.494529 0.000000 14 C 4.657318 2.633590 4.570898 0.000000 15 C 2.639439 4.658935 5.307579 2.942528 0.000000 16 H 4.929163 3.714411 5.561342 1.080831 2.705491 17 H 5.612013 2.430637 4.760105 1.081108 4.023515 18 H 3.718449 4.930866 6.008939 2.710992 1.080482 19 H 2.441293 5.615155 5.940627 4.022852 1.080487 16 17 18 19 16 H 0.000000 17 H 1.799408 0.000000 18 H 2.098606 3.735434 0.000000 19 H 3.728414 5.103737 1.795856 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7427054 0.6173709 0.5509078 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9717425290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000486 0.000131 0.000397 Rot= 1.000000 -0.000031 0.000058 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114114429675E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001222485 0.000063522 -0.000892624 2 8 -0.000060334 -0.000603402 -0.000165711 3 8 0.001056154 0.000155632 -0.000532390 4 6 0.000069565 -0.000070520 -0.000161257 5 6 0.000017120 0.000041081 -0.000002428 6 6 -0.000239658 0.000109742 0.000235929 7 6 -0.000406854 0.000077878 0.000288621 8 6 -0.000392575 -0.000060926 0.000183086 9 6 -0.000139330 -0.000111934 -0.000030630 10 1 0.000028312 -0.000004293 -0.000027523 11 1 0.000014421 0.000009594 -0.000005483 12 1 -0.000047531 -0.000012789 0.000024737 13 1 -0.000007874 -0.000017218 -0.000009094 14 6 -0.000615511 0.000140426 0.000472305 15 6 -0.000321305 0.000213876 0.000439893 16 1 -0.000054847 0.000019083 0.000047550 17 1 -0.000065728 0.000004579 0.000051102 18 1 -0.000037282 0.000024365 0.000042628 19 1 -0.000019229 0.000021302 0.000041288 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222485 RMS 0.000317449 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 37 Maximum DWI gradient std dev = 0.007083494 at pt 71 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 5.92416 # 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 2.133488 -0.138669 -0.749271 2 8 0 3.233915 -0.821920 -0.188493 3 8 0 1.711017 1.208206 -0.780264 4 6 0 -2.745598 -1.167783 -0.503239 5 6 0 -1.623335 -1.550871 0.136174 6 6 0 -0.714061 -0.580810 0.769859 7 6 0 -1.069487 0.857481 0.651403 8 6 0 -2.312363 1.188913 -0.064720 9 6 0 -3.100954 0.241907 -0.608435 10 1 0 -3.422415 -1.888614 -0.960478 11 1 0 -1.348201 -2.601775 0.223302 12 1 0 -2.560987 2.248417 -0.137376 13 1 0 -4.018599 0.489168 -1.138841 14 6 0 -0.298173 1.840584 1.147207 15 6 0 0.388632 -1.008418 1.411079 16 1 0 0.633474 1.673282 1.668960 17 1 0 -0.535310 2.890227 1.043686 18 1 0 1.065267 -0.360222 1.949010 19 1 0 0.659601 -2.050705 1.498317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.411469 0.000000 3 O 1.411919 2.605921 0.000000 4 C 4.992503 5.997771 5.058012 0.000000 5 C 4.109993 4.922362 4.423830 1.347249 0.000000 6 C 3.257573 4.069777 3.388874 2.468291 1.472872 7 C 3.635003 4.695219 3.147044 2.871279 2.524354 8 C 4.690061 5.900844 4.086559 2.435982 2.832231 9 C 5.250148 6.437285 4.911041 1.457591 2.439642 10 H 5.828805 6.785317 5.997908 1.089378 2.133871 11 H 4.374351 4.932873 4.988177 2.130003 1.089811 12 H 5.301952 6.558237 4.443576 3.440692 3.922832 13 H 6.196298 7.431088 5.785680 2.184035 3.394807 14 C 3.664293 4.620462 2.855152 4.214752 3.778916 15 C 2.910000 3.269411 3.385870 3.676059 2.442877 16 H 3.373581 4.054437 2.715897 4.920186 4.223480 17 H 4.417170 5.431883 3.346935 4.872967 4.661623 18 H 2.910481 3.079792 3.213393 4.603083 3.454359 19 H 3.298466 3.313960 4.113139 4.047365 2.705007 6 7 8 9 10 6 C 0.000000 7 C 1.486284 0.000000 8 C 2.526462 1.472216 0.000000 9 C 2.876424 2.468397 1.346968 0.000000 10 H 3.469812 3.959225 3.392015 2.183206 0.000000 11 H 2.187499 3.496770 3.921973 3.442449 2.492448 12 H 3.498391 2.186652 1.090707 2.130621 4.305180 13 H 3.963327 3.469566 2.134155 1.088366 2.457864 14 C 2.485660 1.344336 2.439345 3.673368 5.301900 15 C 1.345341 2.486925 3.781748 4.221251 4.574178 16 H 2.775818 2.145001 3.452277 4.602317 6.004272 17 H 3.486407 2.138057 2.698324 4.040500 5.932063 18 H 2.145941 2.779165 4.226501 4.925493 5.562408 19 H 2.139671 3.487772 4.665917 4.882238 4.768103 11 12 13 14 15 11 H 0.000000 12 H 5.012514 0.000000 13 H 4.305855 2.494498 0.000000 14 C 4.657328 2.633782 4.570986 0.000000 15 C 2.639353 4.658856 5.307404 2.942472 0.000000 16 H 4.928800 3.714595 5.561264 1.080825 2.705174 17 H 5.612121 2.431090 4.760443 1.081065 4.023441 18 H 3.718528 4.930286 6.008492 2.710240 1.080446 19 H 2.441436 5.615170 5.940632 4.022778 1.080461 16 17 18 19 16 H 0.000000 17 H 1.799439 0.000000 18 H 2.097620 3.734551 0.000000 19 H 3.727986 5.103657 1.795946 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7333024 0.6140529 0.5487890 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6244110941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 0.000057 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115636195637E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001138410 0.000057557 -0.000830939 2 8 -0.000074919 -0.000560398 -0.000157169 3 8 0.000999931 0.000147677 -0.000482225 4 6 0.000063689 -0.000066090 -0.000143356 5 6 0.000018560 0.000039282 -0.000001567 6 6 -0.000221618 0.000102770 0.000216943 7 6 -0.000379145 0.000072753 0.000266727 8 6 -0.000364874 -0.000058969 0.000165647 9 6 -0.000131112 -0.000106336 -0.000025099 10 1 0.000026256 -0.000003841 -0.000024390 11 1 0.000013795 0.000009442 -0.000005070 12 1 -0.000044044 -0.000012322 0.000022151 13 1 -0.000007491 -0.000016329 -0.000007933 14 6 -0.000576309 0.000129179 0.000436425 15 6 -0.000295368 0.000201128 0.000401674 16 1 -0.000052110 0.000017761 0.000044610 17 1 -0.000061245 0.000004053 0.000046490 18 1 -0.000035223 0.000022495 0.000039891 19 1 -0.000017182 0.000020189 0.000037190 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138410 RMS 0.000295835 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 = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007537536 at pt 95 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 6.19346 # 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 2.142409 -0.137955 -0.756263 2 8 0 3.233400 -0.831673 -0.190655 3 8 0 1.727389 1.210772 -0.788069 4 6 0 -2.744243 -1.169332 -0.506318 5 6 0 -1.622964 -1.550157 0.136089 6 6 0 -0.718699 -0.578529 0.774649 7 6 0 -1.077709 0.859070 0.657170 8 6 0 -2.320170 1.187860 -0.061073 9 6 0 -3.104046 0.239462 -0.609105 10 1 0 -3.417065 -1.891265 -0.967648 11 1 0 -1.344669 -2.600349 0.221855 12 1 0 -2.572372 2.246646 -0.131656 13 1 0 -4.021200 0.484836 -1.141259 14 6 0 -0.310716 1.843468 1.156821 15 6 0 0.382218 -1.004052 1.419961 16 1 0 0.620447 1.677740 1.679927 17 1 0 -0.551167 2.892550 1.055714 18 1 0 1.056800 -0.354075 1.958260 19 1 0 0.655406 -2.045697 1.507670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.411177 0.000000 3 O 1.411494 2.607020 0.000000 4 C 5.000559 5.995488 5.073438 0.000000 5 C 4.119301 4.920087 4.438655 1.347213 0.000000 6 C 3.274712 4.076148 3.409843 2.468351 1.472927 7 C 3.655272 4.707769 3.175057 2.871490 2.524520 8 C 4.706983 5.910791 4.112394 2.436070 2.832262 9 C 5.262071 6.440936 4.931352 1.457643 2.439601 10 H 5.833227 6.779022 6.010016 1.089358 2.133867 11 H 4.379477 4.925150 4.998213 2.129989 1.089820 12 H 5.320302 6.571645 4.471226 3.440759 3.922853 13 H 6.206945 7.434115 5.804998 2.184042 3.394753 14 C 3.688326 4.640348 2.887347 4.214861 3.778965 15 C 2.929906 3.279183 3.404457 3.675953 2.442808 16 H 3.398255 4.077224 2.744883 4.920023 4.223227 17 H 4.441011 5.454010 3.379310 4.873235 4.661771 18 H 2.931534 3.095727 3.231216 4.602904 3.454281 19 H 3.313013 3.317261 4.126034 4.047441 2.705136 6 7 8 9 10 6 C 0.000000 7 C 1.486399 0.000000 8 C 2.526514 1.472306 0.000000 9 C 2.876415 2.468483 1.346945 0.000000 10 H 3.469878 3.959414 3.392060 2.183239 0.000000 11 H 2.187504 3.496905 3.922012 3.442445 2.492497 12 H 3.498444 2.186694 1.090695 2.130592 4.305194 13 H 3.963327 3.469659 2.134138 1.088379 2.457840 14 C 2.485674 1.344235 2.439466 3.673421 5.301981 15 C 1.345182 2.486858 3.781646 4.221075 4.574098 16 H 2.775535 2.144758 3.452288 4.602191 6.004078 17 H 3.486468 2.138019 2.698621 4.040754 5.932306 18 H 2.145626 2.778612 4.226015 4.925068 5.562316 19 H 2.139641 3.487794 4.665929 4.882229 4.768235 11 12 13 14 15 11 H 0.000000 12 H 5.012543 0.000000 13 H 4.305841 2.494469 0.000000 14 C 4.657331 2.633973 4.571077 0.000000 15 C 2.639273 4.658772 5.307233 2.942409 0.000000 16 H 4.928459 3.714779 5.561205 1.080819 2.704875 17 H 5.612211 2.431524 4.760768 1.081024 4.023356 18 H 3.718589 4.929746 6.008068 2.709539 1.080416 19 H 2.441569 5.615171 5.940628 4.022697 1.080439 16 17 18 19 16 H 0.000000 17 H 1.799468 0.000000 18 H 2.096699 3.733728 0.000000 19 H 3.727583 5.103564 1.796033 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240556 0.6107670 0.5466699 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2809198869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117053824881E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001062311 0.000053901 -0.000776346 2 8 -0.000088498 -0.000519593 -0.000149770 3 8 0.000945737 0.000140066 -0.000436097 4 6 0.000058528 -0.000061971 -0.000127641 5 6 0.000018952 0.000037268 0.000000132 6 6 -0.000205543 0.000095654 0.000200723 7 6 -0.000353122 0.000067581 0.000246767 8 6 -0.000338603 -0.000057058 0.000149670 9 6 -0.000122492 -0.000100747 -0.000021173 10 1 0.000024398 -0.000003409 -0.000021645 11 1 0.000013063 0.000009222 -0.000004545 12 1 -0.000040748 -0.000011841 0.000019803 13 1 -0.000006983 -0.000015441 -0.000007037 14 6 -0.000538763 0.000118320 0.000402952 15 6 -0.000272989 0.000188302 0.000369100 16 1 -0.000049368 0.000016452 0.000041629 17 1 -0.000056980 0.000003549 0.000042280 18 1 -0.000033369 0.000020680 0.000037418 19 1 -0.000015532 0.000019065 0.000033781 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062311 RMS 0.000276016 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 = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008069983 at pt 95 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 6.46277 # 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 2.151317 -0.137214 -0.763308 2 8 0 3.232637 -0.841449 -0.192830 3 8 0 1.743975 1.213427 -0.795638 4 6 0 -2.742909 -1.170895 -0.509266 5 6 0 -1.622567 -1.549440 0.136047 6 6 0 -0.723326 -0.576249 0.779417 7 6 0 -1.085936 0.860628 0.662885 8 6 0 -2.327935 1.186768 -0.057531 9 6 0 -3.107143 0.236976 -0.609741 10 1 0 -3.411765 -1.893932 -0.974570 11 1 0 -1.341094 -2.598903 0.220468 12 1 0 -2.583674 2.244822 -0.126161 13 1 0 -4.023815 0.480451 -1.143621 14 6 0 -0.323265 1.846323 1.166340 15 6 0 0.375849 -0.999682 1.428757 16 1 0 0.607294 1.682196 1.691014 17 1 0 -0.566971 2.894827 1.067464 18 1 0 1.048243 -0.347970 1.967647 19 1 0 0.651316 -2.040674 1.516829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410902 0.000000 3 O 1.411100 2.608066 0.000000 4 C 5.008640 5.992980 5.089118 0.000000 5 C 4.128609 4.917562 4.453658 1.347179 0.000000 6 C 3.291856 4.082307 3.430934 2.468405 1.472976 7 C 3.675529 4.720104 3.203147 2.871686 2.524670 8 C 4.723849 5.920467 4.138353 2.436153 2.832288 9 C 5.273993 6.444348 4.951904 1.457691 2.439559 10 H 5.837685 6.772512 6.022404 1.089339 2.133864 11 H 4.384593 4.917161 5.008391 2.129977 1.089828 12 H 5.338556 6.584754 4.498946 3.440820 3.922869 13 H 6.217588 7.436902 5.824581 2.184049 3.394702 14 C 3.712346 4.660032 2.919485 4.214965 3.779007 15 C 2.949794 3.288741 3.423091 3.675853 2.442744 16 H 3.423150 4.100009 2.774027 4.919879 4.222993 17 H 4.464761 5.475867 3.411558 4.873487 4.661902 18 H 2.952847 3.111713 3.249269 4.602731 3.454202 19 H 3.327489 3.320284 4.138910 4.047510 2.705256 6 7 8 9 10 6 C 0.000000 7 C 1.486500 0.000000 8 C 2.526556 1.472389 0.000000 9 C 2.876401 2.468561 1.346924 0.000000 10 H 3.469937 3.959588 3.392103 2.183269 0.000000 11 H 2.187508 3.497026 3.922046 3.442439 2.492544 12 H 3.498486 2.186733 1.090683 2.130566 4.305208 13 H 3.963322 3.469745 2.134123 1.088391 2.457819 14 C 2.485682 1.344146 2.439585 3.673478 5.302060 15 C 1.345036 2.486791 3.781543 4.220904 4.574023 16 H 2.775271 2.144540 3.452307 4.602083 6.003904 17 H 3.486515 2.137984 2.698902 4.040998 5.932535 18 H 2.145334 2.778099 4.225559 4.924665 5.562221 19 H 2.139616 3.487810 4.665933 4.882213 4.768357 11 12 13 14 15 11 H 0.000000 12 H 5.012566 0.000000 13 H 4.305827 2.494441 0.000000 14 C 4.657326 2.634162 4.571170 0.000000 15 C 2.639198 4.658685 5.307067 2.942340 0.000000 16 H 4.928136 3.714962 5.561161 1.080814 2.704591 17 H 5.612284 2.431941 4.761079 1.080986 4.023263 18 H 3.718637 4.929241 6.007665 2.708883 1.080390 19 H 2.441694 5.615162 5.940615 4.022610 1.080418 16 17 18 19 16 H 0.000000 17 H 1.799496 0.000000 18 H 2.095838 3.732959 0.000000 19 H 3.727202 5.103462 1.796116 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149437 0.6075136 0.5445530 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9412347939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118375221407E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.58D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000993353 0.000052146 -0.000727892 2 8 -0.000101142 -0.000480834 -0.000143528 3 8 0.000893525 0.000132898 -0.000393274 4 6 0.000054005 -0.000058149 -0.000113857 5 6 0.000018481 0.000035065 0.000002444 6 6 -0.000191231 0.000088413 0.000186916 7 6 -0.000328657 0.000062370 0.000228438 8 6 -0.000313749 -0.000055219 0.000135053 9 6 -0.000113649 -0.000095207 -0.000018489 10 1 0.000022727 -0.000002990 -0.000019240 11 1 0.000012255 0.000008937 -0.000003938 12 1 -0.000037641 -0.000011360 0.000017681 13 1 -0.000006385 -0.000014557 -0.000006350 14 6 -0.000502611 0.000107925 0.000371352 15 6 -0.000253829 0.000175464 0.000341484 16 1 -0.000046611 0.000015171 0.000038626 17 1 -0.000052893 0.000003083 0.000038381 18 1 -0.000031719 0.000018920 0.000035222 19 1 -0.000014229 0.000017926 0.000030971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993353 RMS 0.000257787 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 = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008693648 at pt 95 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 6.73208 # 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 2.160220 -0.136427 -0.770429 2 8 0 3.231611 -0.851236 -0.195027 3 8 0 1.760750 1.216176 -0.802953 4 6 0 -2.741590 -1.172470 -0.512094 5 6 0 -1.622161 -1.548729 0.136070 6 6 0 -0.727956 -0.573985 0.784191 7 6 0 -1.094156 0.862145 0.668548 8 6 0 -2.335644 1.185637 -0.054094 9 6 0 -3.110227 0.234456 -0.610362 10 1 0 -3.406511 -1.896608 -0.981268 11 1 0 -1.337511 -2.597447 0.219178 12 1 0 -2.594871 2.242946 -0.120887 13 1 0 -4.026413 0.476024 -1.145962 14 6 0 -0.335787 1.849136 1.175738 15 6 0 0.369488 -0.995330 1.437527 16 1 0 0.594067 1.686627 1.702152 17 1 0 -0.582678 2.897048 1.078909 18 1 0 1.039572 -0.341931 1.977207 19 1 0 0.647275 -2.035663 1.525879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410644 0.000000 3 O 1.410734 2.609061 0.000000 4 C 5.016759 5.990230 5.105027 0.000000 5 C 4.137963 4.914796 4.468842 1.347149 0.000000 6 C 3.309057 4.088264 3.452153 2.468453 1.473020 7 C 3.695776 4.732197 3.231276 2.871866 2.524804 8 C 4.740652 5.929843 4.164393 2.436231 2.832309 9 C 5.285904 6.447490 4.972654 1.457734 2.439518 10 H 5.842190 6.765769 6.035048 1.089321 2.133862 11 H 4.389768 4.908939 5.018735 2.129967 1.089836 12 H 5.356698 6.597526 4.526688 3.440877 3.922880 13 H 6.228206 7.439409 5.844377 2.184053 3.394651 14 C 3.736319 4.679458 2.951495 4.215065 3.779041 15 C 2.969765 3.298142 3.441820 3.675759 2.442684 16 H 3.448190 4.122702 2.803217 4.919749 4.222772 17 H 4.488375 5.497394 3.443601 4.873723 4.662017 18 H 2.974489 3.127783 3.267581 4.602564 3.454123 19 H 3.342024 3.323127 4.151836 4.047573 2.705368 6 7 8 9 10 6 C 0.000000 7 C 1.486588 0.000000 8 C 2.526588 1.472464 0.000000 9 C 2.876381 2.468633 1.346907 0.000000 10 H 3.469990 3.959747 3.392144 2.183297 0.000000 11 H 2.187509 3.497132 3.922075 3.442431 2.492591 12 H 3.498519 2.186770 1.090671 2.130542 4.305220 13 H 3.963310 3.469823 2.134110 1.088403 2.457801 14 C 2.485683 1.344067 2.439703 3.673536 5.302134 15 C 1.344902 2.486724 3.781439 4.220738 4.573951 16 H 2.775025 2.144342 3.452332 4.601990 6.003744 17 H 3.486551 2.137951 2.699170 4.041230 5.932748 18 H 2.145062 2.777621 4.225130 4.924283 5.562126 19 H 2.139595 3.487820 4.665929 4.882190 4.768469 11 12 13 14 15 11 H 0.000000 12 H 5.012585 0.000000 13 H 4.305813 2.494415 0.000000 14 C 4.657313 2.634347 4.571264 0.000000 15 C 2.639127 4.658595 5.306905 2.942267 0.000000 16 H 4.927829 3.715143 5.561129 1.080809 2.704322 17 H 5.612343 2.432341 4.761378 1.080949 4.023163 18 H 3.718674 4.928769 6.007282 2.708272 1.080369 19 H 2.441811 5.615144 5.940594 4.022521 1.080400 16 17 18 19 16 H 0.000000 17 H 1.799522 0.000000 18 H 2.095036 3.732241 0.000000 19 H 3.726841 5.103352 1.796196 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059462 0.6042927 0.5424407 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6052988276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000487 0.000125 0.000393 Rot= 1.000000 -0.000022 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119607445667E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000930880 0.000051961 -0.000684706 2 8 -0.000112945 -0.000444026 -0.000138448 3 8 0.000843307 0.000126231 -0.000353247 4 6 0.000050033 -0.000054618 -0.000101771 5 6 0.000017327 0.000032698 0.000005188 6 6 -0.000178482 0.000081087 0.000175181 7 6 -0.000305655 0.000057117 0.000211483 8 6 -0.000290303 -0.000053472 0.000121708 9 6 -0.000104763 -0.000089755 -0.000016750 10 1 0.000021224 -0.000002583 -0.000017125 11 1 0.000011400 0.000008595 -0.000003278 12 1 -0.000034718 -0.000010885 0.000015769 13 1 -0.000005731 -0.000013685 -0.000005820 14 6 -0.000467682 0.000098061 0.000341247 15 6 -0.000237599 0.000162681 0.000318240 16 1 -0.000043830 0.000013936 0.000035619 17 1 -0.000048966 0.000002667 0.000034739 18 1 -0.000030259 0.000017219 0.000033286 19 1 -0.000013236 0.000016770 0.000028686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930880 RMS 0.000240993 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 = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009416668 at pt 95 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 7.00139 # 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 2.169132 -0.135573 -0.777649 2 8 0 3.230308 -0.861026 -0.197258 3 8 0 1.777695 1.219026 -0.809988 4 6 0 -2.740285 -1.174059 -0.514813 5 6 0 -1.621763 -1.548033 0.136176 6 6 0 -0.732604 -0.571752 0.788998 7 6 0 -1.102355 0.863612 0.674160 8 6 0 -2.343281 1.184464 -0.050765 9 6 0 -3.113279 0.231904 -0.610985 10 1 0 -3.401294 -1.899289 -0.987769 11 1 0 -1.333950 -2.595996 0.218019 12 1 0 -2.605944 2.241020 -0.115831 13 1 0 -4.028968 0.471566 -1.148313 14 6 0 -0.348244 1.851895 1.184982 15 6 0 0.363093 -0.991024 1.446332 16 1 0 0.580826 1.691013 1.713267 17 1 0 -0.598237 2.899205 1.090011 18 1 0 1.030758 -0.335983 1.986984 19 1 0 0.643219 -2.030693 1.534913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410401 0.000000 3 O 1.410393 2.610007 0.000000 4 C 5.024929 5.987221 5.121145 0.000000 5 C 4.147410 4.911797 4.484212 1.347121 0.000000 6 C 3.326366 4.094027 3.473506 2.468497 1.473060 7 C 3.716013 4.744019 3.259402 2.872033 2.524924 8 C 4.757387 5.938887 4.190471 2.436305 2.832326 9 C 5.297800 6.450331 4.993560 1.457774 2.439476 10 H 5.846751 6.758775 6.047927 1.089302 2.133861 11 H 4.395068 4.900513 5.029267 2.129959 1.089845 12 H 5.374714 6.609929 4.554406 3.440929 3.922887 13 H 6.238786 7.441598 5.864341 2.184057 3.394602 14 C 3.760204 4.698570 2.983294 4.215159 3.779068 15 C 2.989927 3.307447 3.460693 3.675670 2.442627 16 H 3.473298 4.145210 2.832328 4.919630 4.222563 17 H 4.511803 5.518528 3.475349 4.873942 4.662117 18 H 2.996541 3.143979 3.286186 4.602404 3.454045 19 H 3.356759 3.325893 4.164885 4.047629 2.705470 6 7 8 9 10 6 C 0.000000 7 C 1.486665 0.000000 8 C 2.526613 1.472534 0.000000 9 C 2.876357 2.468698 1.346891 0.000000 10 H 3.470038 3.959893 3.392183 2.183324 0.000000 11 H 2.187509 3.497226 3.922100 3.442423 2.492636 12 H 3.498543 2.186805 1.090659 2.130520 4.305231 13 H 3.963294 3.469894 2.134098 1.088414 2.457784 14 C 2.485679 1.343997 2.439817 3.673594 5.302202 15 C 1.344779 2.486657 3.781336 4.220577 4.573883 16 H 2.774793 2.144163 3.452362 4.601909 6.003595 17 H 3.486576 2.137921 2.699423 4.041451 5.932946 18 H 2.144809 2.777176 4.224727 4.923920 5.562029 19 H 2.139576 3.487825 4.665917 4.882161 4.768572 11 12 13 14 15 11 H 0.000000 12 H 5.012599 0.000000 13 H 4.305800 2.494390 0.000000 14 C 4.657292 2.634530 4.571357 0.000000 15 C 2.639061 4.658502 5.306745 2.942191 0.000000 16 H 4.927533 3.715322 5.561105 1.080805 2.704068 17 H 5.612386 2.432725 4.761664 1.080914 4.023059 18 H 3.718701 4.928324 6.006916 2.707704 1.080352 19 H 2.441920 5.615117 5.940566 4.022429 1.080383 16 17 18 19 16 H 0.000000 17 H 1.799547 0.000000 18 H 2.094295 3.731572 0.000000 19 H 3.726499 5.103239 1.796273 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970437 0.6011045 0.5403349 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2730447822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000486 0.000121 0.000393 Rot= 1.000000 -0.000019 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120756953329E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.89D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.50D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000874335 0.000053030 -0.000646028 2 8 -0.000123991 -0.000409083 -0.000134514 3 8 0.000795174 0.000120112 -0.000315682 4 6 0.000046514 -0.000051373 -0.000091141 5 6 0.000015658 0.000030208 0.000008177 6 6 -0.000167117 0.000073703 0.000165224 7 6 -0.000284021 0.000051842 0.000195663 8 6 -0.000268240 -0.000051826 0.000109530 9 6 -0.000096021 -0.000084449 -0.000015664 10 1 0.000019875 -0.000002190 -0.000015267 11 1 0.000010521 0.000008206 -0.000002601 12 1 -0.000031977 -0.000010421 0.000014049 13 1 -0.000005050 -0.000012831 -0.000005405 14 6 -0.000433898 0.000088788 0.000312425 15 6 -0.000224030 0.000150035 0.000298828 16 1 -0.000041039 0.000012757 0.000032642 17 1 -0.000045181 0.000002315 0.000031304 18 1 -0.000028993 0.000015577 0.000031602 19 1 -0.000012518 0.000015600 0.000026859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874335 RMS 0.000225519 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 = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010251389 at pt 95 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 7.27069 # 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 2.178064 -0.134631 -0.784993 2 8 0 3.228715 -0.870808 -0.199538 3 8 0 1.794787 1.221984 -0.816713 4 6 0 -2.738991 -1.175662 -0.517432 5 6 0 -1.621390 -1.547363 0.136381 6 6 0 -0.737286 -0.569567 0.793865 7 6 0 -1.110521 0.865019 0.679714 8 6 0 -2.350832 1.183249 -0.047544 9 6 0 -3.116286 0.229324 -0.611624 10 1 0 -3.396111 -1.901971 -0.994097 11 1 0 -1.330444 -2.594562 0.217017 12 1 0 -2.616874 2.239045 -0.110990 13 1 0 -4.031456 0.467087 -1.150696 14 6 0 -0.360594 1.854588 1.194031 15 6 0 0.356622 -0.986788 1.455238 16 1 0 0.567631 1.695336 1.724280 17 1 0 -0.613593 2.901291 1.100721 18 1 0 1.021766 -0.330153 1.997032 19 1 0 0.639080 -2.025793 1.544026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410171 0.000000 3 O 1.410075 2.610907 0.000000 4 C 5.033167 5.983937 5.137453 0.000000 5 C 4.156994 4.908573 4.499771 1.347095 0.000000 6 C 3.343834 4.099604 3.494998 2.468537 1.473095 7 C 3.736236 4.755539 3.287481 2.872187 2.525032 8 C 4.774048 5.947570 4.216548 2.436375 2.832340 9 C 5.309676 6.452840 5.014586 1.457810 2.439434 10 H 5.851380 6.751513 6.061021 1.089284 2.133860 11 H 4.400558 4.891909 5.040009 2.129953 1.089852 12 H 5.392592 6.621929 4.582053 3.440978 3.922890 13 H 6.249316 7.443437 5.884431 2.184059 3.394553 14 C 3.783955 4.717304 3.014788 4.215245 3.779087 15 C 3.010392 3.316723 3.479764 3.675585 2.442573 16 H 3.498389 4.167438 2.861227 4.919518 4.222361 17 H 4.534985 5.539200 3.506697 4.874145 4.662202 18 H 3.019091 3.160356 3.305125 4.602251 3.453969 19 H 3.371838 3.328695 4.178134 4.047678 2.705565 6 7 8 9 10 6 C 0.000000 7 C 1.486733 0.000000 8 C 2.526631 1.472598 0.000000 9 C 2.876329 2.468756 1.346877 0.000000 10 H 3.470081 3.960026 3.392219 2.183348 0.000000 11 H 2.187508 3.497307 3.922121 3.442414 2.492681 12 H 3.498560 2.186838 1.090647 2.130499 4.305242 13 H 3.963273 3.469959 2.134088 1.088424 2.457768 14 C 2.485671 1.343934 2.439928 3.673651 5.302264 15 C 1.344664 2.486591 3.781233 4.220419 4.573817 16 H 2.774575 2.144000 3.452394 4.601835 6.003453 17 H 3.486592 2.137893 2.699663 4.041659 5.933127 18 H 2.144573 2.776762 4.224345 4.923574 5.561933 19 H 2.139559 3.487826 4.665899 4.882126 4.768664 11 12 13 14 15 11 H 0.000000 12 H 5.012609 0.000000 13 H 4.305787 2.494367 0.000000 14 C 4.657263 2.634708 4.571447 0.000000 15 C 2.638999 4.658407 5.306588 2.942117 0.000000 16 H 4.927246 3.715496 5.561087 1.080800 2.703830 17 H 5.612416 2.433095 4.761935 1.080880 4.022955 18 H 3.718722 4.927904 6.006567 2.707180 1.080337 19 H 2.442022 5.615083 5.940529 4.022338 1.080368 16 17 18 19 16 H 0.000000 17 H 1.799568 0.000000 18 H 2.093618 3.730952 0.000000 19 H 3.726177 5.103123 1.796346 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882181 0.5979490 0.5382375 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9444069021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 0.000055 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121829793954E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.46D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000823238 0.000055091 -0.000611181 2 8 -0.000134354 -0.000375963 -0.000131695 3 8 0.000749260 0.000114557 -0.000280407 4 6 0.000043369 -0.000048412 -0.000081772 5 6 0.000013623 0.000027621 0.000011258 6 6 -0.000156952 0.000066304 0.000156798 7 6 -0.000263707 0.000046581 0.000180837 8 6 -0.000247545 -0.000050279 0.000098438 9 6 -0.000087567 -0.000079343 -0.000015026 10 1 0.000018661 -0.000001813 -0.000013626 11 1 0.000009639 0.000007778 -0.000001929 12 1 -0.000029412 -0.000009966 0.000012502 13 1 -0.000004373 -0.000012004 -0.000005067 14 6 -0.000401246 0.000080145 0.000284755 15 6 -0.000212886 0.000137618 0.000282754 16 1 -0.000038249 0.000011645 0.000029727 17 1 -0.000041541 0.000002030 0.000028056 18 1 -0.000027916 0.000013994 0.000030154 19 1 -0.000012040 0.000014417 0.000025426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823238 RMS 0.000211282 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 = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011207442 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 7.54000 # 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 2.187028 -0.133577 -0.792478 2 8 0 3.226817 -0.880574 -0.201884 3 8 0 1.812006 1.225059 -0.823100 4 6 0 -2.737707 -1.177281 -0.519959 5 6 0 -1.621057 -1.546729 0.136701 6 6 0 -0.742014 -0.567448 0.798817 7 6 0 -1.118636 0.866357 0.685205 8 6 0 -2.358283 1.181989 -0.044433 9 6 0 -3.119234 0.226720 -0.612289 10 1 0 -3.390957 -1.904651 -1.000271 11 1 0 -1.327019 -2.593159 0.216197 12 1 0 -2.627641 2.237022 -0.106361 13 1 0 -4.033861 0.462597 -1.153128 14 6 0 -0.372793 1.857205 1.202838 15 6 0 0.350029 -0.982652 1.464311 16 1 0 0.554547 1.699578 1.735109 17 1 0 -0.628684 2.903300 1.110984 18 1 0 1.012558 -0.324470 2.007406 19 1 0 0.634788 -2.020995 1.553312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409953 0.000000 3 O 1.409778 2.611760 0.000000 4 C 5.041488 5.980364 5.153933 0.000000 5 C 4.166759 4.905129 4.515523 1.347071 0.000000 6 C 3.361510 4.105006 3.516634 2.468574 1.473127 7 C 3.756439 4.766724 3.315466 2.872328 2.525127 8 C 4.790630 5.955863 4.242580 2.436441 2.832351 9 C 5.321531 6.454990 5.035698 1.457843 2.439393 10 H 5.856090 6.743967 6.074315 1.089267 2.133860 11 H 4.406301 4.883151 5.050981 2.129948 1.089860 12 H 5.410318 6.633492 4.609582 3.441024 3.922890 13 H 6.259788 7.444892 5.904611 2.184060 3.394506 14 C 3.807517 4.735596 3.045879 4.215324 3.779097 15 C 3.031269 3.326040 3.499088 3.675503 2.442521 16 H 3.523372 4.189291 2.889776 4.919410 4.222164 17 H 4.557853 5.559335 3.537533 4.874330 4.662273 18 H 3.042231 3.176973 3.324443 4.602103 3.453894 19 H 3.387407 3.331649 4.191664 4.047719 2.705652 6 7 8 9 10 6 C 0.000000 7 C 1.486791 0.000000 8 C 2.526643 1.472658 0.000000 9 C 2.876299 2.468809 1.346865 0.000000 10 H 3.470119 3.960146 3.392254 2.183370 0.000000 11 H 2.187506 3.497377 3.922140 3.442404 2.492725 12 H 3.498570 2.186869 1.090635 2.130480 4.305251 13 H 3.963248 3.470018 2.134078 1.088433 2.457754 14 C 2.485659 1.343877 2.440036 3.673705 5.302317 15 C 1.344558 2.486527 3.781129 4.220265 4.573753 16 H 2.774369 2.143851 3.452427 4.601767 6.003314 17 H 3.486601 2.137867 2.699891 4.041854 5.933291 18 H 2.144353 2.776377 4.223983 4.923243 5.561837 19 H 2.139544 3.487823 4.665874 4.882083 4.768747 11 12 13 14 15 11 H 0.000000 12 H 5.012616 0.000000 13 H 4.305775 2.494346 0.000000 14 C 4.657226 2.634882 4.571534 0.000000 15 C 2.638941 4.658308 5.306432 2.942045 0.000000 16 H 4.926965 3.715667 5.561072 1.080795 2.703612 17 H 5.612431 2.433451 4.762191 1.080848 4.022853 18 H 3.718737 4.927504 6.006230 2.706701 1.080325 19 H 2.442117 5.615040 5.940483 4.022249 1.080354 16 17 18 19 16 H 0.000000 17 H 1.799587 0.000000 18 H 2.093010 3.730381 0.000000 19 H 3.725877 5.103009 1.796416 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794537 0.5948267 0.5361502 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6193350085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000484 0.000110 0.000392 Rot= 1.000000 -0.000011 0.000055 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122831759692E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.41D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000777146 0.000057911 -0.000579570 2 8 -0.000144097 -0.000344629 -0.000129940 3 8 0.000705733 0.000109552 -0.000247360 4 6 0.000040535 -0.000045742 -0.000073479 5 6 0.000011338 0.000024971 0.000014301 6 6 -0.000147829 0.000058944 0.000149691 7 6 -0.000244653 0.000041367 0.000166878 8 6 -0.000228202 -0.000048831 0.000088344 9 6 -0.000079531 -0.000074479 -0.000014656 10 1 0.000017566 -0.000001454 -0.000012175 11 1 0.000008775 0.000007324 -0.000001285 12 1 -0.000027020 -0.000009524 0.000011119 13 1 -0.000003723 -0.000011211 -0.000004776 14 6 -0.000369776 0.000072159 0.000258222 15 6 -0.000203940 0.000125515 0.000269554 16 1 -0.000035484 0.000010606 0.000026906 17 1 -0.000038046 0.000001814 0.000024980 18 1 -0.000027019 0.000012475 0.000028912 19 1 -0.000011773 0.000013232 0.000024335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777146 RMS 0.000198220 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 = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012297296 at pt 143 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 7.80930 # 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 2.196033 -0.132391 -0.800120 2 8 0 3.224601 -0.890313 -0.204314 3 8 0 1.829332 1.228262 -0.829116 4 6 0 -2.736433 -1.178917 -0.522400 5 6 0 -1.620778 -1.546143 0.137147 6 6 0 -0.746805 -0.565412 0.803876 7 6 0 -1.126684 0.867615 0.690622 8 6 0 -2.365620 1.180683 -0.041434 9 6 0 -3.122113 0.224094 -0.612986 10 1 0 -3.385831 -1.907324 -1.006310 11 1 0 -1.323700 -2.591803 0.215575 12 1 0 -2.638224 2.234952 -0.101941 13 1 0 -4.036168 0.458105 -1.155616 14 6 0 -0.384791 1.859735 1.211356 15 6 0 0.343267 -0.978644 1.473615 16 1 0 0.541640 1.703724 1.745672 17 1 0 -0.643443 2.905225 1.120735 18 1 0 1.003090 -0.318965 2.018167 19 1 0 0.630273 -2.016334 1.562865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409746 0.000000 3 O 1.409499 2.612569 0.000000 4 C 5.049907 5.976487 5.170570 0.000000 5 C 4.176745 4.901469 4.531472 1.347050 0.000000 6 C 3.379438 4.110239 3.538419 2.468607 1.473157 7 C 3.776608 4.777541 3.343306 2.872457 2.525210 8 C 4.807124 5.963734 4.268527 2.436503 2.832360 9 C 5.333364 6.456755 5.056863 1.457873 2.439353 10 H 5.860896 6.736120 6.087793 1.089249 2.133860 11 H 4.412353 4.874260 5.062202 2.129945 1.089868 12 H 5.427874 6.644583 4.636946 3.441066 3.922886 13 H 6.270199 7.445937 5.924849 2.184060 3.394460 14 C 3.830830 4.753377 3.076463 4.215393 3.779099 15 C 3.052664 3.335465 3.518721 3.675424 2.442473 16 H 3.548154 4.210671 2.917833 4.919302 4.221971 17 H 4.580330 5.578855 3.567736 4.874497 4.662328 18 H 3.066050 3.193895 3.344190 4.601960 3.453822 19 H 3.403607 3.334873 4.205558 4.047754 2.705732 6 7 8 9 10 6 C 0.000000 7 C 1.486842 0.000000 8 C 2.526650 1.472712 0.000000 9 C 2.876266 2.468856 1.346854 0.000000 10 H 3.470153 3.960254 3.392287 2.183390 0.000000 11 H 2.187503 3.497436 3.922156 3.442394 2.492769 12 H 3.498573 2.186898 1.090622 2.130462 4.305259 13 H 3.963220 3.470071 2.134070 1.088442 2.457741 14 C 2.485644 1.343827 2.440138 3.673755 5.302359 15 C 1.344458 2.486465 3.781024 4.220112 4.573691 16 H 2.774175 2.143715 3.452460 4.601701 6.003174 17 H 3.486603 2.137844 2.700106 4.042036 5.933434 18 H 2.144148 2.776020 4.223637 4.922924 5.561742 19 H 2.139529 3.487817 4.665841 4.882033 4.768819 11 12 13 14 15 11 H 0.000000 12 H 5.012620 0.000000 13 H 4.305762 2.494326 0.000000 14 C 4.657179 2.635052 4.571616 0.000000 15 C 2.638887 4.658205 5.306276 2.941979 0.000000 16 H 4.926687 3.715833 5.561058 1.080790 2.703418 17 H 5.612431 2.433794 4.762432 1.080816 4.022756 18 H 3.718748 4.927121 6.005902 2.706269 1.080315 19 H 2.442206 5.614988 5.940427 4.022166 1.080341 16 17 18 19 16 H 0.000000 17 H 1.799603 0.000000 18 H 2.092477 3.729860 0.000000 19 H 3.725601 5.102899 1.796483 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707374 0.5917383 0.5340748 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2978099099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000482 0.000103 0.000391 Rot= 1.000000 -0.000007 0.000056 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123768478148E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.38D-08 Max=5.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000735630 0.000061298 -0.000550662 2 8 -0.000153261 -0.000315065 -0.000129181 3 8 0.000664755 0.000105051 -0.000216559 4 6 0.000037954 -0.000043345 -0.000066125 5 6 0.000008925 0.000022299 0.000017239 6 6 -0.000139618 0.000051672 0.000143707 7 6 -0.000226840 0.000036227 0.000153736 8 6 -0.000210193 -0.000047470 0.000079192 9 6 -0.000072002 -0.000069912 -0.000014433 10 1 0.000016580 -0.000001117 -0.000010895 11 1 0.000007940 0.000006853 -0.000000677 12 1 -0.000024799 -0.000009091 0.000009880 13 1 -0.000003112 -0.000010459 -0.000004521 14 6 -0.000339562 0.000064846 0.000232862 15 6 -0.000196950 0.000113830 0.000258790 16 1 -0.000032761 0.000009645 0.000024200 17 1 -0.000034706 0.000001664 0.000022072 18 1 -0.000026299 0.000011021 0.000027852 19 1 -0.000011683 0.000012053 0.000023522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735630 RMS 0.000186282 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013522582 at pt 143 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 8.07860 # 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 2.205085 -0.131051 -0.807930 2 8 0 3.222052 -0.900015 -0.206846 3 8 0 1.846743 1.231603 -0.834734 4 6 0 -2.735171 -1.180573 -0.524758 5 6 0 -1.620565 -1.545615 0.137728 6 6 0 -0.751668 -0.563475 0.809062 7 6 0 -1.134644 0.868784 0.695951 8 6 0 -2.372828 1.179330 -0.038548 9 6 0 -3.124913 0.221448 -0.613719 10 1 0 -3.380733 -1.909988 -1.012228 11 1 0 -1.320511 -2.590507 0.215164 12 1 0 -2.648604 2.232836 -0.097728 13 1 0 -4.038368 0.453620 -1.158163 14 6 0 -0.396538 1.862167 1.219532 15 6 0 0.336294 -0.974793 1.483209 16 1 0 0.528977 1.707758 1.755887 17 1 0 -0.657800 2.907063 1.129910 18 1 0 0.993322 -0.313670 2.029370 19 1 0 0.625465 -2.011842 1.572774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409549 0.000000 3 O 1.409239 2.613335 0.000000 4 C 5.058440 5.972294 5.187351 0.000000 5 C 4.186987 4.897599 4.547620 1.347030 0.000000 6 C 3.397653 4.115311 3.560353 2.468637 1.473183 7 C 3.796725 4.787953 3.370950 2.872574 2.525283 8 C 4.823519 5.971154 4.294347 2.436562 2.832366 9 C 5.345171 6.458111 5.078053 1.457901 2.439313 10 H 5.865810 6.727961 6.101443 1.089231 2.133860 11 H 4.418764 4.865258 5.073688 2.129944 1.089875 12 H 5.445241 6.655168 4.664096 3.441106 3.922880 13 H 6.280543 7.446546 5.945115 2.184059 3.394414 14 C 3.853825 4.770577 3.106434 4.215450 3.779090 15 C 3.074671 3.345068 3.538715 3.675347 2.442428 16 H 3.572635 4.231484 2.945259 4.919193 4.221777 17 H 4.602334 5.597679 3.597183 4.874645 4.662368 18 H 3.090630 3.211184 3.364416 4.601820 3.453752 19 H 3.420573 3.338483 4.219899 4.047780 2.705804 6 7 8 9 10 6 C 0.000000 7 C 1.486886 0.000000 8 C 2.526651 1.472762 0.000000 9 C 2.876230 2.468897 1.346845 0.000000 10 H 3.470184 3.960350 3.392317 2.183409 0.000000 11 H 2.187499 3.497484 3.922169 3.442384 2.492812 12 H 3.498569 2.186925 1.090610 2.130445 4.305266 13 H 3.963187 3.470118 2.134062 1.088450 2.457728 14 C 2.485628 1.343781 2.440236 3.673799 5.302390 15 C 1.344366 2.486405 3.780916 4.219959 4.573630 16 H 2.773992 2.143589 3.452492 4.601637 6.003031 17 H 3.486601 2.137822 2.700310 4.042204 5.933557 18 H 2.143956 2.775687 4.223304 4.922614 5.561646 19 H 2.139514 3.487808 4.665800 4.881974 4.768882 11 12 13 14 15 11 H 0.000000 12 H 5.012620 0.000000 13 H 4.305751 2.494309 0.000000 14 C 4.657122 2.635217 4.571692 0.000000 15 C 2.638839 4.658096 5.306117 2.941923 0.000000 16 H 4.926410 3.715994 5.561043 1.080785 2.703250 17 H 5.612416 2.434128 4.762657 1.080785 4.022667 18 H 3.718757 4.926749 6.005582 2.705885 1.080306 19 H 2.442290 5.614925 5.940359 4.022091 1.080329 16 17 18 19 16 H 0.000000 17 H 1.799616 0.000000 18 H 2.092028 3.729390 0.000000 19 H 3.725354 5.102795 1.796548 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6620593 0.5886852 0.5320133 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9798573020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000479 0.000096 0.000391 Rot= 1.000000 -0.000002 0.000056 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124645446864E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000698255 0.000065073 -0.000523989 2 8 -0.000161880 -0.000287245 -0.000129317 3 8 0.000626467 0.000100982 -0.000188050 4 6 0.000035599 -0.000041227 -0.000059579 5 6 0.000006467 0.000019637 0.000019989 6 6 -0.000132150 0.000044556 0.000138696 7 6 -0.000210232 0.000031219 0.000141375 8 6 -0.000193502 -0.000046196 0.000070924 9 6 -0.000065039 -0.000065664 -0.000014277 10 1 0.000015687 -0.000000807 -0.000009754 11 1 0.000007145 0.000006372 -0.000000118 12 1 -0.000022746 -0.000008671 0.000008776 13 1 -0.000002555 -0.000009750 -0.000004286 14 6 -0.000310714 0.000058188 0.000208741 15 6 -0.000191682 0.000102668 0.000250021 16 1 -0.000030107 0.000008763 0.000021637 17 1 -0.000031529 0.000001572 0.000019330 18 1 -0.000025740 0.000009639 0.000026940 19 1 -0.000011745 0.000010892 0.000022941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698255 RMS 0.000175417 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 = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014889500 at pt 143 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 8.34789 # 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 2.214190 -0.129538 -0.815911 2 8 0 3.219161 -0.909667 -0.209499 3 8 0 1.864219 1.235091 -0.839929 4 6 0 -2.733922 -1.182250 -0.527038 5 6 0 -1.620430 -1.545156 0.138451 6 6 0 -0.756616 -0.561655 0.814388 7 6 0 -1.142495 0.869855 0.701180 8 6 0 -2.379891 1.177927 -0.035777 9 6 0 -3.127628 0.218786 -0.614488 10 1 0 -3.375666 -1.912640 -1.018037 11 1 0 -1.317471 -2.589284 0.214974 12 1 0 -2.658759 2.230674 -0.093720 13 1 0 -4.040455 0.449150 -1.160766 14 6 0 -0.407980 1.864494 1.227315 15 6 0 0.329067 -0.971127 1.493145 16 1 0 0.516624 1.711666 1.765677 17 1 0 -0.671685 2.908809 1.138443 18 1 0 0.983214 -0.308615 2.041067 19 1 0 0.620298 -2.007552 1.583115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409363 0.000000 3 O 1.408996 2.614058 0.000000 4 C 5.067096 5.967774 5.204261 0.000000 5 C 4.197511 4.893522 4.563966 1.347012 0.000000 6 C 3.416181 4.120226 3.582435 2.468663 1.473207 7 C 3.816764 4.797925 3.398345 2.872680 2.525345 8 C 4.839799 5.978094 4.319999 2.436618 2.832369 9 C 5.356951 6.459037 5.099239 1.457928 2.439274 10 H 5.870843 6.719481 6.115253 1.089213 2.133861 11 H 4.425574 4.856163 5.085451 2.129944 1.089882 12 H 5.462398 6.665214 4.690985 3.441142 3.922872 13 H 6.290818 7.446698 5.965384 2.184058 3.394370 14 C 3.876431 4.787124 3.135688 4.215496 3.779071 15 C 3.097370 3.354909 3.559118 3.675271 2.442385 16 H 3.596715 4.251636 2.971922 4.919079 4.221582 17 H 4.623778 5.615727 3.625755 4.874773 4.662393 18 H 3.116039 3.228896 3.385165 4.601684 3.453685 19 H 3.438423 3.342589 4.234762 4.047797 2.705869 6 7 8 9 10 6 C 0.000000 7 C 1.486923 0.000000 8 C 2.526647 1.472808 0.000000 9 C 2.876191 2.468932 1.346837 0.000000 10 H 3.470211 3.960434 3.392345 2.183426 0.000000 11 H 2.187495 3.497522 3.922179 3.442373 2.492856 12 H 3.498558 2.186950 1.090597 2.130430 4.305272 13 H 3.963150 3.470160 2.134054 1.088458 2.457716 14 C 2.485610 1.343740 2.440330 3.673838 5.302406 15 C 1.344279 2.486347 3.780805 4.219805 4.573569 16 H 2.773821 2.143473 3.452523 4.601571 6.002881 17 H 3.486595 2.137801 2.700503 4.042357 5.933657 18 H 2.143777 2.775379 4.222980 4.922311 5.561551 19 H 2.139498 3.487796 4.665749 4.881904 4.768934 11 12 13 14 15 11 H 0.000000 12 H 5.012618 0.000000 13 H 4.305739 2.494293 0.000000 14 C 4.657054 2.635380 4.571762 0.000000 15 C 2.638796 4.657980 5.305955 2.941879 0.000000 16 H 4.926130 3.716152 5.561024 1.080779 2.703115 17 H 5.612385 2.434452 4.762867 1.080755 4.022589 18 H 3.718766 4.926385 6.005264 2.705553 1.080300 19 H 2.442370 5.614851 5.940277 4.022026 1.080318 16 17 18 19 16 H 0.000000 17 H 1.799626 0.000000 18 H 2.091669 3.728972 0.000000 19 H 3.725139 5.102701 1.796612 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534136 0.5856692 0.5299678 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6655598979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 0.000056 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125468011085E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.30D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.12D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000664482 0.000069054 -0.000499079 2 8 -0.000169931 -0.000261162 -0.000130254 3 8 0.000590993 0.000097291 -0.000161883 4 6 0.000033440 -0.000039369 -0.000053735 5 6 0.000004041 0.000017021 0.000022530 6 6 -0.000125310 0.000037656 0.000134507 7 6 -0.000194795 0.000026377 0.000129805 8 6 -0.000178078 -0.000044991 0.000063456 9 6 -0.000058688 -0.000061765 -0.000014115 10 1 0.000014880 -0.000000525 -0.000008743 11 1 0.000006400 0.000005894 0.000000388 12 1 -0.000020852 -0.000008259 0.000007793 13 1 -0.000002058 -0.000009093 -0.000004065 14 6 -0.000283338 0.000052169 0.000185923 15 6 -0.000187871 0.000092119 0.000242794 16 1 -0.000027544 0.000007959 0.000019235 17 1 -0.000028527 0.000001520 0.000016763 18 1 -0.000025324 0.000008334 0.000026147 19 1 -0.000011921 0.000009771 0.000022534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664482 RMS 0.000165563 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 = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016394328 at pt 143 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 8.61718 # 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 2.223344 -0.127834 -0.824058 2 8 0 3.215916 -0.919256 -0.212292 3 8 0 1.881741 1.238734 -0.844683 4 6 0 -2.732689 -1.183949 -0.529239 5 6 0 -1.620383 -1.544777 0.139322 6 6 0 -0.761655 -0.559967 0.819867 7 6 0 -1.150218 0.870821 0.706294 8 6 0 -2.386796 1.176473 -0.033124 9 6 0 -3.130253 0.216108 -0.615292 10 1 0 -3.370633 -1.915277 -1.023742 11 1 0 -1.314596 -2.588148 0.215009 12 1 0 -2.668669 2.228469 -0.089917 13 1 0 -4.042425 0.444702 -1.163418 14 6 0 -0.419069 1.866708 1.234658 15 6 0 0.321555 -0.967669 1.503463 16 1 0 0.504645 1.715436 1.774972 17 1 0 -0.685030 2.910461 1.146274 18 1 0 0.972733 -0.303828 2.053298 19 1 0 0.614717 -2.003493 1.593952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409185 0.000000 3 O 1.408768 2.614739 0.000000 4 C 5.075880 5.962920 5.221289 0.000000 5 C 4.208333 4.889242 4.580510 1.346995 0.000000 6 C 3.435032 4.124986 3.604663 2.468687 1.473230 7 C 3.836693 4.807421 3.425444 2.872775 2.525396 8 C 4.855943 5.984527 4.345448 2.436671 2.832371 9 C 5.368695 6.459514 5.120398 1.457952 2.439235 10 H 5.876003 6.710673 6.129216 1.089195 2.133862 11 H 4.432812 4.846991 5.097504 2.129946 1.089889 12 H 5.479318 6.674690 4.717572 3.441177 3.922861 13 H 6.301018 7.446377 5.985635 2.184055 3.394325 14 C 3.898571 4.802955 3.164133 4.215528 3.779040 15 C 3.120813 3.365038 3.579970 3.675196 2.442347 16 H 3.620293 4.271043 2.997704 4.918959 4.221384 17 H 4.644576 5.632923 3.653341 4.874879 4.662401 18 H 3.142320 3.247078 3.406477 4.601550 3.453622 19 H 3.457246 3.347286 4.250215 4.047804 2.705927 6 7 8 9 10 6 C 0.000000 7 C 1.486955 0.000000 8 C 2.526638 1.472850 0.000000 9 C 2.876149 2.468963 1.346829 0.000000 10 H 3.470235 3.960506 3.392370 2.183441 0.000000 11 H 2.187491 3.497549 3.922188 3.442363 2.492900 12 H 3.498540 2.186973 1.090584 2.130416 4.305277 13 H 3.963109 3.470196 2.134048 1.088464 2.457705 14 C 2.485592 1.343703 2.440419 3.673869 5.302406 15 C 1.344198 2.486291 3.780690 4.219649 4.573509 16 H 2.773662 2.143366 3.452553 4.601503 6.002721 17 H 3.486586 2.137783 2.700686 4.042496 5.933733 18 H 2.143609 2.775093 4.222663 4.922012 5.561454 19 H 2.139480 3.487781 4.665688 4.881823 4.768975 11 12 13 14 15 11 H 0.000000 12 H 5.012614 0.000000 13 H 4.305728 2.494280 0.000000 14 C 4.656973 2.635540 4.571824 0.000000 15 C 2.638760 4.657854 5.305787 2.941849 0.000000 16 H 4.925846 3.716307 5.561002 1.080774 2.703015 17 H 5.612336 2.434771 4.763061 1.080725 4.022523 18 H 3.718776 4.926023 6.004945 2.705275 1.080294 19 H 2.442448 5.614761 5.940179 4.021973 1.080307 16 17 18 19 16 H 0.000000 17 H 1.799632 0.000000 18 H 2.091410 3.728609 0.000000 19 H 3.724959 5.102618 1.796674 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6447987 0.5826928 0.5279409 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3550555930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000474 0.000077 0.000389 Rot= 1.000000 0.000009 0.000057 -0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126241290543E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000633805 0.000073140 -0.000475452 2 8 -0.000177444 -0.000236762 -0.000131891 3 8 0.000558382 0.000093794 -0.000138089 4 6 0.000031468 -0.000037756 -0.000048502 5 6 0.000001718 0.000014484 0.000024839 6 6 -0.000118958 0.000031040 0.000130991 7 6 -0.000180465 0.000021762 0.000119002 8 6 -0.000163903 -0.000043848 0.000056763 9 6 -0.000052941 -0.000058229 -0.000013933 10 1 0.000014145 -0.000000276 -0.000007843 11 1 0.000005708 0.000005422 0.000000842 12 1 -0.000019118 -0.000007858 0.000006923 13 1 -0.000001624 -0.000008487 -0.000003853 14 6 -0.000257540 0.000046747 0.000164496 15 6 -0.000185209 0.000082291 0.000236683 16 1 -0.000025095 0.000007226 0.000016999 17 1 -0.000025707 0.000001498 0.000014369 18 1 -0.000025030 0.000007108 0.000025407 19 1 -0.000012191 0.000008703 0.000022248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633805 RMS 0.000156643 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 = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018041665 at pt 191 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 8.88647 # 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 2.232542 -0.125928 -0.832357 2 8 0 3.212310 -0.928770 -0.215245 3 8 0 1.899295 1.242538 -0.848986 4 6 0 -2.731474 -1.185674 -0.531363 5 6 0 -1.620429 -1.544485 0.140342 6 6 0 -0.766788 -0.558423 0.825501 7 6 0 -1.157792 0.871676 0.711277 8 6 0 -2.393530 1.174968 -0.030590 9 6 0 -3.132784 0.213417 -0.616128 10 1 0 -3.365639 -1.917898 -1.029349 11 1 0 -1.311897 -2.587110 0.215271 12 1 0 -2.678318 2.226222 -0.086316 13 1 0 -4.044278 0.440281 -1.166108 14 6 0 -0.429760 1.868802 1.241517 15 6 0 0.313733 -0.964441 1.514188 16 1 0 0.493096 1.719057 1.783709 17 1 0 -0.697776 2.912018 1.153353 18 1 0 0.961858 -0.299330 2.066083 19 1 0 0.608679 -1.999691 1.605330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409017 0.000000 3 O 1.408555 2.615381 0.000000 4 C 5.084793 5.957726 5.238427 0.000000 5 C 4.219459 4.884763 4.597252 1.346980 0.000000 6 C 3.454204 4.129592 3.627033 2.468708 1.473250 7 C 3.856472 4.816413 3.452208 2.872858 2.525437 8 C 4.871930 5.990430 4.370662 2.436721 2.832371 9 C 5.380393 6.459528 5.141510 1.457974 2.439197 10 H 5.881292 6.701533 6.143323 1.089177 2.133863 11 H 4.440495 4.837756 5.109854 2.129949 1.089896 12 H 5.495974 6.683569 4.743822 3.441210 3.922847 13 H 6.311137 7.445569 6.005850 2.184052 3.394282 14 C 3.920172 4.818012 3.191693 4.215545 3.778996 15 C 3.145028 3.375493 3.601299 3.675121 2.442312 16 H 3.643274 4.289631 3.022508 4.918828 4.221179 17 H 4.664646 5.649202 3.679851 4.874964 4.662392 18 H 3.169488 3.265759 3.428377 4.601417 3.453563 19 H 3.477102 3.352649 4.266311 4.047802 2.705980 6 7 8 9 10 6 C 0.000000 7 C 1.486981 0.000000 8 C 2.526624 1.472889 0.000000 9 C 2.876103 2.468987 1.346822 0.000000 10 H 3.470255 3.960566 3.392394 2.183455 0.000000 11 H 2.187486 3.497566 3.922194 3.442354 2.492945 12 H 3.498515 2.186996 1.090570 2.130404 4.305282 13 H 3.963062 3.470227 2.134041 1.088470 2.457695 14 C 2.485574 1.343669 2.440503 3.673892 5.302388 15 C 1.344123 2.486238 3.780567 4.219488 4.573449 16 H 2.773515 2.143268 3.452582 4.601431 6.002547 17 H 3.486576 2.137766 2.700860 4.042619 5.933782 18 H 2.143453 2.774828 4.222348 4.921712 5.561357 19 H 2.139461 3.487764 4.665614 4.881728 4.769006 11 12 13 14 15 11 H 0.000000 12 H 5.012606 0.000000 13 H 4.305718 2.494269 0.000000 14 C 4.656877 2.635698 4.571878 0.000000 15 C 2.638734 4.657716 5.305610 2.941836 0.000000 16 H 4.925553 3.716460 5.560975 1.080767 2.702957 17 H 5.612268 2.435086 4.763239 1.080697 4.022473 18 H 3.718791 4.925659 6.004621 2.705051 1.080290 19 H 2.442527 5.614656 5.940062 4.021934 1.080297 16 17 18 19 16 H 0.000000 17 H 1.799634 0.000000 18 H 2.091257 3.728299 0.000000 19 H 3.724818 5.102548 1.796736 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362179 0.5797589 0.5259349 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0485407372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 0.000057 -0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126970069642E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000605599 0.000077155 -0.000452660 2 8 -0.000184364 -0.000214012 -0.000134094 3 8 0.000528615 0.000090412 -0.000116644 4 6 0.000029666 -0.000036370 -0.000043780 5 6 -0.000000456 0.000012055 0.000026893 6 6 -0.000112959 0.000024791 0.000127988 7 6 -0.000167175 0.000017429 0.000108966 8 6 -0.000150919 -0.000042757 0.000050774 9 6 -0.000047788 -0.000055059 -0.000013697 10 1 0.000013472 -0.000000060 -0.000007035 11 1 0.000005073 0.000004964 0.000001244 12 1 -0.000017534 -0.000007470 0.000006151 13 1 -0.000001251 -0.000007935 -0.000003650 14 6 -0.000233413 0.000041872 0.000144507 15 6 -0.000183376 0.000073259 0.000231227 16 1 -0.000022778 0.000006563 0.000014935 17 1 -0.000023075 0.000001483 0.000012155 18 1 -0.000024825 0.000005968 0.000024693 19 1 -0.000012514 0.000007711 0.000022027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605599 RMS 0.000148555 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 = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019814079 at pt 191 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.15575 # 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 2.241771 -0.123809 -0.840785 2 8 0 3.208338 -0.938199 -0.218375 3 8 0 1.916871 1.246507 -0.852836 4 6 0 -2.730280 -1.187426 -0.533408 5 6 0 -1.620572 -1.544287 0.141510 6 6 0 -0.772015 -0.557032 0.831290 7 6 0 -1.165200 0.872415 0.716116 8 6 0 -2.400085 1.173412 -0.028175 9 6 0 -3.135219 0.210713 -0.616990 10 1 0 -3.360688 -1.920504 -1.034855 11 1 0 -1.309383 -2.586178 0.215759 12 1 0 -2.687695 2.223935 -0.082913 13 1 0 -4.046016 0.435891 -1.168823 14 6 0 -0.440015 1.870773 1.247861 15 6 0 0.305589 -0.961455 1.525328 16 1 0 0.482020 1.722523 1.791843 17 1 0 -0.709877 2.913479 1.159641 18 1 0 0.950580 -0.295134 2.079424 19 1 0 0.602156 -1.996162 1.617271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408857 0.000000 3 O 1.408358 2.615983 0.000000 4 C 5.093825 5.952188 5.255671 0.000000 5 C 4.230881 4.880085 4.614191 1.346966 0.000000 6 C 3.473675 4.134040 3.649539 2.468725 1.473269 7 C 3.876062 4.824876 3.478608 2.872931 2.525468 8 C 4.887733 5.995788 4.395624 2.436769 2.832370 9 C 5.392031 6.459071 5.162567 1.457996 2.439160 10 H 5.886707 6.692059 6.157574 1.089159 2.133864 11 H 4.448622 4.828468 5.122507 2.129955 1.089902 12 H 5.512341 6.691833 4.769714 3.441241 3.922832 13 H 6.321166 7.444268 6.026024 2.184049 3.394239 14 C 3.941164 4.832251 3.218314 4.215544 3.778937 15 C 3.170006 3.386294 3.623118 3.675046 2.442282 16 H 3.665569 4.307345 3.046262 4.918686 4.220965 17 H 4.683914 5.664518 3.705221 4.875025 4.662364 18 H 3.197522 3.284948 3.450873 4.601283 3.453508 19 H 3.498011 3.358729 4.283083 4.047790 2.706027 6 7 8 9 10 6 C 0.000000 7 C 1.487004 0.000000 8 C 2.526604 1.472925 0.000000 9 C 2.876053 2.469007 1.346816 0.000000 10 H 3.470271 3.960614 3.392415 2.183468 0.000000 11 H 2.187482 3.497572 3.922199 3.442345 2.492992 12 H 3.498482 2.187017 1.090557 2.130394 4.305286 13 H 3.963008 3.470252 2.134035 1.088475 2.457686 14 C 2.485556 1.343638 2.440584 3.673907 5.302349 15 C 1.344052 2.486187 3.780436 4.219320 4.573390 16 H 2.773380 2.143177 3.452610 4.601354 6.002356 17 H 3.486563 2.137750 2.701026 4.042728 5.933802 18 H 2.143306 2.774582 4.222032 4.921410 5.561258 19 H 2.139440 3.487745 4.665526 4.881617 4.769028 11 12 13 14 15 11 H 0.000000 12 H 5.012597 0.000000 13 H 4.305708 2.494261 0.000000 14 C 4.656763 2.635858 4.571925 0.000000 15 C 2.638718 4.657564 5.305421 2.941841 0.000000 16 H 4.925248 3.716614 5.560943 1.080761 2.702942 17 H 5.612179 2.435401 4.763404 1.080669 4.022439 18 H 3.718812 4.925287 6.004289 2.704885 1.080287 19 H 2.442609 5.614531 5.939925 4.021911 1.080288 16 17 18 19 16 H 0.000000 17 H 1.799632 0.000000 18 H 2.091217 3.728044 0.000000 19 H 3.724718 5.102493 1.796798 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6276792 0.5768707 0.5239521 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7462528360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 0.000058 -0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127658669176E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000579217 0.000080957 -0.000430231 2 8 -0.000190636 -0.000192866 -0.000136735 3 8 0.000501599 0.000087033 -0.000097482 4 6 0.000028019 -0.000035191 -0.000039481 5 6 -0.000002426 0.000009757 0.000028694 6 6 -0.000107191 0.000018980 0.000125311 7 6 -0.000154848 0.000013430 0.000099681 8 6 -0.000139049 -0.000041710 0.000045421 9 6 -0.000043203 -0.000052234 -0.000013392 10 1 0.000012852 0.000000120 -0.000006306 11 1 0.000004497 0.000004527 0.000001594 12 1 -0.000016093 -0.000007098 0.000005469 13 1 -0.000000939 -0.000007437 -0.000003450 14 6 -0.000211019 0.000037488 0.000125974 15 6 -0.000182008 0.000065090 0.000225991 16 1 -0.000020605 0.000005964 0.000013039 17 1 -0.000020642 0.000001456 0.000010124 18 1 -0.000024668 0.000004923 0.000023959 19 1 -0.000012858 0.000006812 0.000021820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579217 RMS 0.000141178 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 = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021696038 at pt 191 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.42504 # 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 2.251013 -0.121476 -0.849313 2 8 0 3.203996 -0.947536 -0.221699 3 8 0 1.934469 1.250641 -0.856238 4 6 0 -2.729110 -1.189208 -0.535370 5 6 0 -1.620813 -1.544189 0.142825 6 6 0 -0.777330 -0.555798 0.837224 7 6 0 -1.172429 0.873039 0.720800 8 6 0 -2.406454 1.171804 -0.025878 9 6 0 -3.137559 0.207994 -0.617871 10 1 0 -3.355785 -1.923098 -1.040257 11 1 0 -1.307053 -2.585358 0.216469 12 1 0 -2.696792 2.221609 -0.079705 13 1 0 -4.047646 0.431529 -1.171550 14 6 0 -0.449810 1.872620 1.253667 15 6 0 0.297124 -0.958716 1.536871 16 1 0 0.471453 1.725832 1.799339 17 1 0 -0.721302 2.914847 1.165119 18 1 0 0.938902 -0.291243 2.093302 19 1 0 0.595141 -1.992911 1.629773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408705 0.000000 3 O 1.408174 2.616547 0.000000 4 C 5.102963 5.946304 5.273024 0.000000 5 C 4.242580 4.875208 4.631332 1.346953 0.000000 6 C 3.493408 4.138325 3.672178 2.468738 1.473286 7 C 3.895416 4.832794 3.504632 2.872992 2.525489 8 C 4.903327 6.000591 4.420331 2.436815 2.832368 9 C 5.403594 6.458136 5.183570 1.458016 2.439123 10 H 5.892239 6.682251 6.171975 1.089140 2.133866 11 H 4.457178 4.819131 5.135470 2.129962 1.089909 12 H 5.528392 6.699473 4.795244 3.441271 3.922815 13 H 6.331095 7.442470 6.046162 2.184045 3.394196 14 C 3.961488 4.845646 3.243970 4.215525 3.778862 15 C 3.195704 3.397440 3.645425 3.674970 2.442258 16 H 3.687104 4.324151 3.068926 4.918528 4.220740 17 H 4.702324 5.678841 3.729422 4.875062 4.662318 18 H 3.226366 3.304633 3.473952 4.601149 3.453459 19 H 3.519950 3.365544 4.300545 4.047768 2.706070 6 7 8 9 10 6 C 0.000000 7 C 1.487022 0.000000 8 C 2.526578 1.472958 0.000000 9 C 2.875998 2.469021 1.346811 0.000000 10 H 3.470285 3.960650 3.392434 2.183480 0.000000 11 H 2.187478 3.497568 3.922203 3.442338 2.493040 12 H 3.498440 2.187037 1.090543 2.130385 4.305290 13 H 3.962948 3.470273 2.134030 1.088479 2.457678 14 C 2.485539 1.343610 2.440663 3.673912 5.302288 15 C 1.343987 2.486139 3.780295 4.219144 4.573332 16 H 2.773257 2.143093 3.452638 4.601271 6.002144 17 H 3.486550 2.137736 2.701187 4.042822 5.933793 18 H 2.143169 2.774353 4.221711 4.921101 5.561158 19 H 2.139417 3.487722 4.665423 4.881489 4.769040 11 12 13 14 15 11 H 0.000000 12 H 5.012586 0.000000 13 H 4.305700 2.494257 0.000000 14 C 4.656631 2.636020 4.571963 0.000000 15 C 2.638714 4.657394 5.305220 2.941866 0.000000 16 H 4.924928 3.716769 5.560904 1.080754 2.702975 17 H 5.612067 2.435719 4.763555 1.080642 4.022423 18 H 3.718842 4.924902 6.003943 2.704776 1.080285 19 H 2.442696 5.614385 5.939764 4.021904 1.080280 16 17 18 19 16 H 0.000000 17 H 1.799627 0.000000 18 H 2.091294 3.727844 0.000000 19 H 3.724661 5.102452 1.796860 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6191950 0.5740316 0.5219945 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4484498677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 0.000058 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128310826458E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.09D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.18D-08 Max=5.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000553990 0.000084403 -0.000407719 2 8 -0.000196210 -0.000173231 -0.000139693 3 8 0.000477197 0.000083521 -0.000080464 4 6 0.000026502 -0.000034198 -0.000035515 5 6 -0.000004153 0.000007615 0.000030228 6 6 -0.000101552 0.000013683 0.000122773 7 6 -0.000143387 0.000009817 0.000091103 8 6 -0.000128223 -0.000040700 0.000040633 9 6 -0.000039143 -0.000049741 -0.000013005 10 1 0.000012273 0.000000263 -0.000005637 11 1 0.000003980 0.000004115 0.000001898 12 1 -0.000014786 -0.000006745 0.000004866 13 1 -0.000000684 -0.000006992 -0.000003253 14 6 -0.000190387 0.000033540 0.000108898 15 6 -0.000180724 0.000057825 0.000220559 16 1 -0.000018587 0.000005424 0.000011306 17 1 -0.000018406 0.000001401 0.000008274 18 1 -0.000024519 0.000003977 0.000023171 19 1 -0.000013183 0.000006022 0.000021576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553990 RMS 0.000134374 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 = 0.000000009 at pt 113 Maximum DWI gradient std dev = 0.023675129 at pt 143 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.69432 # 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 2.260246 -0.118929 -0.857900 2 8 0 3.199283 -0.956778 -0.225238 3 8 0 1.952102 1.254942 -0.859204 4 6 0 -2.727963 -1.191025 -0.537247 5 6 0 -1.621148 -1.544192 0.144284 6 6 0 -0.782726 -0.554719 0.843290 7 6 0 -1.179471 0.873550 0.725319 8 6 0 -2.412638 1.170144 -0.023698 9 6 0 -3.139809 0.205258 -0.618766 10 1 0 -3.350934 -1.925686 -1.045545 11 1 0 -1.304903 -2.584653 0.217396 12 1 0 -2.705613 2.219244 -0.076687 13 1 0 -4.049177 0.427192 -1.174274 14 6 0 -0.459131 1.874346 1.258923 15 6 0 0.288353 -0.956217 1.548788 16 1 0 0.461410 1.728986 1.806178 17 1 0 -0.732041 2.916126 1.169783 18 1 0 0.926846 -0.287648 2.107673 19 1 0 0.587645 -1.989936 1.642809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408561 0.000000 3 O 1.408004 2.617075 0.000000 4 C 5.112185 5.940073 5.290503 0.000000 5 C 4.254522 4.870129 4.648683 1.346941 0.000000 6 C 3.513351 4.142439 3.694949 2.468748 1.473301 7 C 3.914491 4.840159 3.530286 2.873042 2.525501 8 C 4.918683 6.004838 4.444796 2.436858 2.832365 9 C 5.415060 6.456724 5.204537 1.458036 2.439088 10 H 5.897874 6.672109 6.186543 1.089122 2.133868 11 H 4.466133 4.809740 5.148752 2.129972 1.089915 12 H 5.544104 6.706488 4.820427 3.441300 3.922797 13 H 6.340912 7.440176 6.066284 2.184042 3.394154 14 C 3.981093 4.858189 3.268665 4.215486 3.778770 15 C 3.222043 3.408913 3.668203 3.674893 2.442240 16 H 3.707818 4.340038 3.090492 4.918353 4.220501 17 H 4.719834 5.692168 3.752458 4.875074 4.662252 18 H 3.255925 3.324783 3.497584 4.601013 3.453415 19 H 3.542853 3.373080 4.318686 4.047735 2.706110 6 7 8 9 10 6 C 0.000000 7 C 1.487036 0.000000 8 C 2.526546 1.472989 0.000000 9 C 2.875937 2.469029 1.346806 0.000000 10 H 3.470294 3.960673 3.392452 2.183492 0.000000 11 H 2.187474 3.497554 3.922206 3.442331 2.493090 12 H 3.498389 2.187056 1.090529 2.130379 4.305295 13 H 3.962881 3.470289 2.134025 1.088483 2.457672 14 C 2.485523 1.343583 2.440739 3.673909 5.302202 15 C 1.343926 2.486092 3.780142 4.218958 4.573274 16 H 2.773145 2.143016 3.452666 4.601182 6.001909 17 H 3.486536 2.137723 2.701344 4.042902 5.933753 18 H 2.143042 2.774140 4.221381 4.920783 5.561057 19 H 2.139391 3.487698 4.665303 4.881343 4.769044 11 12 13 14 15 11 H 0.000000 12 H 5.012573 0.000000 13 H 4.305693 2.494256 0.000000 14 C 4.656477 2.636188 4.571995 0.000000 15 C 2.638725 4.657204 5.305003 2.941912 0.000000 16 H 4.924588 3.716929 5.560860 1.080747 2.703057 17 H 5.611931 2.436045 4.763695 1.080616 4.022423 18 H 3.718882 4.924499 6.003581 2.704724 1.080283 19 H 2.442792 5.614214 5.939578 4.021913 1.080273 16 17 18 19 16 H 0.000000 17 H 1.799618 0.000000 18 H 2.091493 3.727695 0.000000 19 H 3.724648 5.102427 1.796925 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6107815 0.5712448 0.5200634 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1553894079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 0.000058 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128929609662E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.10D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000529290 0.000087354 -0.000384720 2 8 -0.000201030 -0.000155013 -0.000142847 3 8 0.000455206 0.000079771 -0.000065407 4 6 0.000025097 -0.000033363 -0.000031797 5 6 -0.000005615 0.000005641 0.000031477 6 6 -0.000095950 0.000008964 0.000120181 7 6 -0.000132697 0.000006631 0.000083165 8 6 -0.000118345 -0.000039712 0.000036335 9 6 -0.000035577 -0.000047560 -0.000012511 10 1 0.000011724 0.000000369 -0.000005016 11 1 0.000003520 0.000003731 0.000002159 12 1 -0.000013598 -0.000006414 0.000004327 13 1 -0.000000479 -0.000006599 -0.000003052 14 6 -0.000171516 0.000029985 0.000093255 15 6 -0.000179141 0.000051480 0.000214564 16 1 -0.000016732 0.000004938 0.000009728 17 1 -0.000016369 0.000001309 0.000006605 18 1 -0.000024335 0.000003136 0.000022300 19 1 -0.000013453 0.000005350 0.000021254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529290 RMS 0.000128004 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 = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025741520 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.96360 # 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 2.269443 -0.116172 -0.866505 2 8 0 3.194197 -0.965933 -0.229010 3 8 0 1.969795 1.259409 -0.861751 4 6 0 -2.726842 -1.192882 -0.539031 5 6 0 -1.621569 -1.544297 0.145880 6 6 0 -0.788188 -0.553792 0.849467 7 6 0 -1.186322 0.873950 0.729665 8 6 0 -2.418642 1.168431 -0.021633 9 6 0 -3.141975 0.202499 -0.619664 10 1 0 -3.346140 -1.928277 -1.050705 11 1 0 -1.302922 -2.584062 0.218535 12 1 0 -2.714165 2.216839 -0.073853 13 1 0 -4.050622 0.422869 -1.176979 14 6 0 -0.467981 1.875958 1.263630 15 6 0 0.279302 -0.953946 1.561032 16 1 0 0.451894 1.731994 1.812357 17 1 0 -0.742102 2.917320 1.173644 18 1 0 0.914446 -0.284329 2.122472 19 1 0 0.579701 -1.987220 1.656332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408426 0.000000 3 O 1.407848 2.617569 0.000000 4 C 5.121465 5.933491 5.308133 0.000000 5 C 4.266666 4.864838 4.666260 1.346931 0.000000 6 C 3.533437 4.146368 3.717854 2.468753 1.473316 7 C 3.933244 4.846976 3.555595 2.873080 2.525503 8 C 4.933776 6.008533 4.469055 2.436901 2.832362 9 C 5.426410 6.454837 5.225501 1.458055 2.439054 10 H 5.903594 6.661629 6.201308 1.089103 2.133870 11 H 4.475442 4.800284 5.162361 2.129985 1.089921 12 H 5.559459 6.712887 4.845301 3.441329 3.922778 13 H 6.350604 7.437393 6.086427 2.184038 3.394112 14 C 3.999943 4.869893 3.292435 4.215426 3.778660 15 C 3.248917 3.420674 3.691420 3.674814 2.442229 16 H 3.727667 4.355022 3.110982 4.918159 4.220246 17 H 4.736421 5.704520 3.774372 4.875060 4.662165 18 H 3.286074 3.345343 3.521715 4.600874 3.453376 19 H 3.566617 3.381292 4.337477 4.047693 2.706148 6 7 8 9 10 6 C 0.000000 7 C 1.487047 0.000000 8 C 2.526508 1.473018 0.000000 9 C 2.875871 2.469032 1.346802 0.000000 10 H 3.470300 3.960683 3.392468 2.183503 0.000000 11 H 2.187470 3.497528 3.922208 3.442327 2.493143 12 H 3.498328 2.187075 1.090514 2.130375 4.305301 13 H 3.962805 3.470300 2.134021 1.088486 2.457667 14 C 2.485507 1.343559 2.440815 3.673895 5.302089 15 C 1.343869 2.486047 3.779975 4.218760 4.573218 16 H 2.773045 2.142945 3.452695 4.601085 6.001648 17 H 3.486521 2.137711 2.701497 4.042969 5.933680 18 H 2.142922 2.773941 4.221039 4.920453 5.560954 19 H 2.139362 3.487670 4.665164 4.881178 4.769041 11 12 13 14 15 11 H 0.000000 12 H 5.012559 0.000000 13 H 4.305688 2.494260 0.000000 14 C 4.656300 2.636363 4.572019 0.000000 15 C 2.638752 4.656992 5.304768 2.941978 0.000000 16 H 4.924225 3.717095 5.560809 1.080739 2.703188 17 H 5.611770 2.436382 4.763824 1.080591 4.022442 18 H 3.718934 4.924074 6.003200 2.704728 1.080282 19 H 2.442898 5.614019 5.939366 4.021939 1.080267 16 17 18 19 16 H 0.000000 17 H 1.799605 0.000000 18 H 2.091814 3.727598 0.000000 19 H 3.724679 5.102418 1.796991 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6024578 0.5685132 0.5181597 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8673114755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000450 0.000023 0.000377 Rot= 1.000000 0.000037 0.000058 -0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129517387487E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000504569 0.000089708 -0.000360901 2 8 -0.000205066 -0.000138073 -0.000146106 3 8 0.000435395 0.000075636 -0.000052085 4 6 0.000023766 -0.000032660 -0.000028254 5 6 -0.000006783 0.000003846 0.000032444 6 6 -0.000090324 0.000004870 0.000117335 7 6 -0.000122693 0.000003898 0.000075800 8 6 -0.000109325 -0.000038738 0.000032454 9 6 -0.000032458 -0.000045664 -0.000011902 10 1 0.000011191 0.000000438 -0.000004427 11 1 0.000003116 0.000003380 0.000002376 12 1 -0.000012519 -0.000006105 0.000003841 13 1 -0.000000320 -0.000006255 -0.000002847 14 6 -0.000154362 0.000026787 0.000078990 15 6 -0.000176911 0.000046046 0.000207726 16 1 -0.000015040 0.000004504 0.000008293 17 1 -0.000014530 0.000001177 0.000005115 18 1 -0.000024071 0.000002404 0.000021326 19 1 -0.000013634 0.000004800 0.000020820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504569 RMS 0.000121933 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 = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027902158 at pt 143 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 10.23289 # 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 2.278573 -0.113215 -0.875080 2 8 0 3.188735 -0.975011 -0.233038 3 8 0 1.987587 1.264041 -0.863893 4 6 0 -2.725747 -1.194786 -0.540715 5 6 0 -1.622068 -1.544502 0.147609 6 6 0 -0.793702 -0.553004 0.855731 7 6 0 -1.192984 0.874249 0.733833 8 6 0 -2.424475 1.166663 -0.019681 9 6 0 -3.144066 0.199708 -0.620557 10 1 0 -3.341407 -1.930884 -1.055718 11 1 0 -1.301094 -2.583585 0.219878 12 1 0 -2.722467 2.214391 -0.071200 13 1 0 -4.051996 0.418545 -1.179649 14 6 0 -0.476371 1.877463 1.267796 15 6 0 0.270011 -0.951878 1.573544 16 1 0 0.442895 1.734870 1.817883 17 1 0 -0.751513 2.918438 1.176729 18 1 0 0.901748 -0.281256 2.137619 19 1 0 0.571356 -1.984739 1.670275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408299 0.000000 3 O 1.407704 2.618031 0.000000 4 C 5.130772 5.926556 5.325955 0.000000 5 C 4.278958 4.859325 4.684086 1.346922 0.000000 6 C 3.553589 4.150097 3.740899 2.468754 1.473329 7 C 3.951632 4.853252 3.580600 2.873107 2.525496 8 C 4.948581 6.011690 4.493158 2.436941 2.832359 9 C 5.437621 6.452481 5.246512 1.458074 2.439022 10 H 5.909377 6.650809 6.216312 1.089085 2.133873 11 H 4.485051 4.790742 5.176312 2.130000 1.089927 12 H 5.574439 6.718689 4.869922 3.441358 3.922759 13 H 6.360160 7.434127 6.106646 2.184035 3.394070 14 C 4.018014 4.880790 3.315339 4.215344 3.778530 15 C 3.276192 3.432669 3.715032 3.674734 2.442225 16 H 3.746623 4.369138 3.130443 4.917944 4.219973 17 H 4.752079 5.715937 3.795238 4.875021 4.662058 18 H 3.316662 3.366247 3.546274 4.600732 3.453344 19 H 3.591104 3.390107 4.356867 4.047641 2.706184 6 7 8 9 10 6 C 0.000000 7 C 1.487056 0.000000 8 C 2.526464 1.473044 0.000000 9 C 2.875798 2.469029 1.346799 0.000000 10 H 3.470302 3.960681 3.392483 2.183514 0.000000 11 H 2.187468 3.497492 3.922210 3.442325 2.493199 12 H 3.498259 2.187094 1.090499 2.130373 4.305308 13 H 3.962721 3.470307 2.134017 1.088489 2.457664 14 C 2.485491 1.343536 2.440890 3.673873 5.301949 15 C 1.343816 2.486003 3.779794 4.218549 4.573163 16 H 2.772955 2.142880 3.452726 4.600979 6.001357 17 H 3.486506 2.137700 2.701650 4.043024 5.933574 18 H 2.142810 2.773753 4.220684 4.920109 5.560849 19 H 2.139330 3.487640 4.665007 4.880992 4.769031 11 12 13 14 15 11 H 0.000000 12 H 5.012545 0.000000 13 H 4.305685 2.494268 0.000000 14 C 4.656098 2.636547 4.572037 0.000000 15 C 2.638797 4.656756 5.304515 2.942064 0.000000 16 H 4.923837 3.717270 5.560752 1.080731 2.703369 17 H 5.611582 2.436733 4.763945 1.080567 4.022477 18 H 3.719000 4.923624 6.002796 2.704787 1.080281 19 H 2.443018 5.613796 5.939126 4.021981 1.080263 16 17 18 19 16 H 0.000000 17 H 1.799589 0.000000 18 H 2.092257 3.727548 0.000000 19 H 3.724753 5.102422 1.797060 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5942452 0.5658397 0.5162833 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5844318848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000444 0.000013 0.000372 Rot= 1.000000 0.000043 0.000058 -0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130075865792E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.11D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000479405 0.000091404 -0.000336050 2 8 -0.000208303 -0.000122262 -0.000149382 3 8 0.000417508 0.000070973 -0.000040247 4 6 0.000022481 -0.000032067 -0.000024829 5 6 -0.000007648 0.000002237 0.000033118 6 6 -0.000084634 0.000001436 0.000114079 7 6 -0.000113294 0.000001627 0.000068925 8 6 -0.000101075 -0.000037772 0.000028916 9 6 -0.000029747 -0.000044021 -0.000011168 10 1 0.000010664 0.000000470 -0.000003859 11 1 0.000002764 0.000003063 0.000002557 12 1 -0.000011537 -0.000005819 0.000003400 13 1 -0.000000204 -0.000005958 -0.000002631 14 6 -0.000138854 0.000023923 0.000066045 15 6 -0.000173742 0.000041489 0.000199846 16 1 -0.000013508 0.000004117 0.000006991 17 1 -0.000012881 0.000001008 0.000003795 18 1 -0.000023696 0.000001785 0.000020241 19 1 -0.000013697 0.000004367 0.000020252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479405 RMS 0.000116053 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 = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030174739 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.50217 # 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 2.287604 -0.110066 -0.883577 2 8 0 3.182892 -0.984029 -0.237344 3 8 0 2.005529 1.268838 -0.865641 4 6 0 -2.724681 -1.196747 -0.542289 5 6 0 -1.622633 -1.544806 0.149463 6 6 0 -0.799247 -0.552342 0.862053 7 6 0 -1.199462 0.874455 0.737816 8 6 0 -2.430152 1.164838 -0.017839 9 6 0 -3.146095 0.196874 -0.621435 10 1 0 -3.336740 -1.933525 -1.060562 11 1 0 -1.299398 -2.583215 0.221421 12 1 0 -2.730539 2.211897 -0.068726 13 1 0 -4.053318 0.414200 -1.182266 14 6 0 -0.484326 1.878875 1.271435 15 6 0 0.260529 -0.949984 1.586253 16 1 0 0.434390 1.737633 1.822772 17 1 0 -0.760316 2.919487 1.179072 18 1 0 0.888810 -0.278387 2.153020 19 1 0 0.562674 -1.982460 1.684559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408179 0.000000 3 O 1.407573 2.618463 0.000000 4 C 5.140073 5.919262 5.344020 0.000000 5 C 4.291340 4.853572 4.702190 1.346914 0.000000 6 C 3.573721 4.153608 3.764093 2.468750 1.473340 7 C 3.969613 4.859005 3.605355 2.873123 2.525481 8 C 4.963074 6.014322 4.517173 2.436981 2.832357 9 C 5.448671 6.449662 5.267635 1.458092 2.438990 10 H 5.915198 6.639641 6.231610 1.089067 2.133876 11 H 4.494894 4.781086 5.190622 2.130019 1.089933 12 H 5.589030 6.723916 4.894362 3.441388 3.922739 13 H 6.369565 7.430388 6.127013 2.184032 3.394030 14 C 4.035289 4.890923 3.337457 4.215238 3.778380 15 C 3.303719 3.444833 3.738982 3.674651 2.442228 16 H 3.764667 4.382440 3.148938 4.917705 4.219681 17 H 4.766815 5.726479 3.815153 4.874956 4.661931 18 H 3.347518 3.387415 3.571174 4.600586 3.453317 19 H 3.616153 3.399429 4.376789 4.047579 2.706220 6 7 8 9 10 6 C 0.000000 7 C 1.487063 0.000000 8 C 2.526414 1.473069 0.000000 9 C 2.875719 2.469020 1.346795 0.000000 10 H 3.470300 3.960665 3.392496 2.183525 0.000000 11 H 2.187466 3.497447 3.922213 3.442324 2.493259 12 H 3.498179 2.187112 1.090484 2.130374 4.305316 13 H 3.962628 3.470309 2.134015 1.088492 2.457663 14 C 2.485475 1.343514 2.440966 3.673840 5.301780 15 C 1.343767 2.485960 3.779596 4.218324 4.573109 16 H 2.772874 2.142821 3.452759 4.600865 6.001037 17 H 3.486491 2.137689 2.701803 4.043067 5.933435 18 H 2.142705 2.773576 4.220312 4.919749 5.560743 19 H 2.139295 3.487607 4.664831 4.880786 4.769016 11 12 13 14 15 11 H 0.000000 12 H 5.012530 0.000000 13 H 4.305684 2.494280 0.000000 14 C 4.655870 2.636742 4.572048 0.000000 15 C 2.638860 4.656494 5.304241 2.942170 0.000000 16 H 4.923421 3.717455 5.560688 1.080723 2.703600 17 H 5.611367 2.437101 4.764058 1.080544 4.022528 18 H 3.719081 4.923145 6.002369 2.704898 1.080280 19 H 2.443152 5.613545 5.938859 4.022038 1.080260 16 17 18 19 16 H 0.000000 17 H 1.799570 0.000000 18 H 2.092820 3.727545 0.000000 19 H 3.724869 5.102441 1.797132 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5861667 0.5632266 0.5144336 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3069499356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000437 0.000004 0.000367 Rot= 1.000000 0.000048 0.000057 -0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130606185893E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.73D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.95D-09 Max=1.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000453523 0.000092437 -0.000310100 2 8 -0.000210743 -0.000107422 -0.000152598 3 8 0.000401280 0.000065622 -0.000029634 4 6 0.000021212 -0.000031561 -0.000021475 5 6 -0.000008205 0.000000813 0.000033495 6 6 -0.000078867 -0.000001335 0.000110293 7 6 -0.000104440 -0.000000182 0.000062458 8 6 -0.000093507 -0.000036797 0.000025664 9 6 -0.000027410 -0.000042603 -0.000010303 10 1 0.000010132 0.000000464 -0.000003305 11 1 0.000002463 0.000002781 0.000002698 12 1 -0.000010639 -0.000005557 0.000002993 13 1 -0.000000126 -0.000005702 -0.000002405 14 6 -0.000124901 0.000021380 0.000054342 15 6 -0.000169427 0.000037754 0.000190842 16 1 -0.000012131 0.000003776 0.000005810 17 1 -0.000011415 0.000000810 0.000002639 18 1 -0.000023180 0.000001278 0.000019046 19 1 -0.000013621 0.000004043 0.000019540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453523 RMS 0.000110284 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 = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032588916 at pt 286 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.77146 # 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 2.296500 -0.106738 -0.891946 2 8 0 3.176663 -0.993011 -0.241955 3 8 0 2.023683 1.273797 -0.867003 4 6 0 -2.723644 -1.198774 -0.543741 5 6 0 -1.623249 -1.545204 0.151437 6 6 0 -0.804803 -0.551789 0.868401 7 6 0 -1.205765 0.874578 0.741608 8 6 0 -2.435687 1.162953 -0.016107 9 6 0 -3.148076 0.193985 -0.622288 10 1 0 -3.332144 -1.936219 -1.065209 11 1 0 -1.297810 -2.582947 0.223156 12 1 0 -2.738408 2.209351 -0.066431 13 1 0 -4.054610 0.409810 -1.184814 14 6 0 -0.491876 1.880209 1.274563 15 6 0 0.250910 -0.948228 1.599083 16 1 0 0.426349 1.740305 1.827043 17 1 0 -0.768564 2.920480 1.180711 18 1 0 0.875698 -0.275677 2.168570 19 1 0 0.553729 -1.980341 1.699094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408068 0.000000 3 O 1.407454 2.618867 0.000000 4 C 5.149333 5.911602 5.362389 0.000000 5 C 4.303750 4.847559 4.720604 1.346906 0.000000 6 C 3.593741 4.156878 3.787443 2.468741 1.473351 7 C 3.987146 4.864253 3.629923 2.873128 2.525458 8 C 4.977228 6.016449 4.541178 2.437020 2.832356 9 C 5.459538 6.446389 5.288948 1.458111 2.438960 10 H 5.921034 6.628118 6.247269 1.089049 2.133880 11 H 4.504900 4.771282 5.205309 2.130040 1.089939 12 H 5.603217 6.728595 4.918708 3.441418 3.922720 13 H 6.378807 7.426183 6.147611 2.184030 3.393989 14 C 4.051760 4.900346 3.358881 4.215110 3.778210 15 C 3.331331 3.457088 3.763203 3.674566 2.442238 16 H 3.781789 4.394996 3.166542 4.917444 4.219369 17 H 4.780645 5.736218 3.834233 4.874866 4.661783 18 H 3.378457 3.408759 3.596309 4.600435 3.453297 19 H 3.641583 3.409145 4.397162 4.047510 2.706256 6 7 8 9 10 6 C 0.000000 7 C 1.487067 0.000000 8 C 2.526357 1.473093 0.000000 9 C 2.875632 2.469005 1.346793 0.000000 10 H 3.470295 3.960638 3.392509 2.183536 0.000000 11 H 2.187465 3.497391 3.922217 3.442327 2.493322 12 H 3.498090 2.187131 1.090468 2.130377 4.305326 13 H 3.962525 3.470306 2.134012 1.088494 2.457665 14 C 2.485459 1.343493 2.441043 3.673798 5.301583 15 C 1.343722 2.485917 3.779382 4.218085 4.573057 16 H 2.772801 2.142767 3.452795 4.600743 6.000685 17 H 3.486475 2.137679 2.701958 4.043100 5.933264 18 H 2.142606 2.773408 4.219922 4.919372 5.560635 19 H 2.139257 3.487572 4.664636 4.880560 4.768997 11 12 13 14 15 11 H 0.000000 12 H 5.012516 0.000000 13 H 4.305685 2.494297 0.000000 14 C 4.655615 2.636950 4.572054 0.000000 15 C 2.638942 4.656207 5.303946 2.942295 0.000000 16 H 4.922976 3.717651 5.560619 1.080715 2.703877 17 H 5.611125 2.437489 4.764165 1.080522 4.022594 18 H 3.719176 4.922637 6.001917 2.705060 1.080278 19 H 2.443302 5.613267 5.938564 4.022110 1.080259 16 17 18 19 16 H 0.000000 17 H 1.799549 0.000000 18 H 2.093499 3.727584 0.000000 19 H 3.725024 5.102473 1.797207 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5782464 0.5606768 0.5126097 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0350657469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000431 -0.000004 0.000360 Rot= 1.000000 0.000054 0.000056 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131109069745E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000426815 0.000092867 -0.000283135 2 8 -0.000212406 -0.000093392 -0.000155692 3 8 0.000386451 0.000059411 -0.000019992 4 6 0.000019935 -0.000031116 -0.000018175 5 6 -0.000008450 -0.000000428 0.000033580 6 6 -0.000073036 -0.000003448 0.000105911 7 6 -0.000096079 -0.000001554 0.000056326 8 6 -0.000086542 -0.000035805 0.000022650 9 6 -0.000025414 -0.000041384 -0.000009310 10 1 0.000009589 0.000000422 -0.000002765 11 1 0.000002208 0.000002535 0.000002803 12 1 -0.000009818 -0.000005317 0.000002615 13 1 -0.000000083 -0.000005486 -0.000002169 14 6 -0.000112394 0.000019151 0.000043801 15 6 -0.000163848 0.000034772 0.000180730 16 1 -0.000010900 0.000003479 0.000004744 17 1 -0.000010122 0.000000597 0.000001636 18 1 -0.000022509 0.000000878 0.000017753 19 1 -0.000013395 0.000003818 0.000018687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426815 RMS 0.000104584 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 = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035188875 at pt 286 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 11.04075 # 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 2.305222 -0.103242 -0.900139 2 8 0 3.170037 -1.001981 -0.246899 3 8 0 2.042113 1.278918 -0.867973 4 6 0 -2.722639 -1.200879 -0.545057 5 6 0 -1.623900 -1.545692 0.153524 6 6 0 -0.810345 -0.551326 0.874743 7 6 0 -1.211901 0.874630 0.745202 8 6 0 -2.441101 1.161004 -0.014486 9 6 0 -3.150023 0.191025 -0.623103 10 1 0 -3.327625 -1.938988 -1.069628 11 1 0 -1.296303 -2.582774 0.225077 12 1 0 -2.746101 2.206747 -0.064315 13 1 0 -4.055894 0.405349 -1.187272 14 6 0 -0.499056 1.881481 1.277199 15 6 0 0.241216 -0.946570 1.611951 16 1 0 0.418737 1.742914 1.830716 17 1 0 -0.776318 2.921427 1.181688 18 1 0 0.862486 -0.273073 2.184162 19 1 0 0.544605 -1.978339 1.713786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407963 0.000000 3 O 1.407347 2.619245 0.000000 4 C 5.158515 5.903566 5.381128 0.000000 5 C 4.316117 4.841260 4.739360 1.346900 0.000000 6 C 3.613550 4.159881 3.810955 2.468728 1.473361 7 C 4.004190 4.869016 3.654367 2.873122 2.525427 8 C 4.991020 6.018088 4.565255 2.437059 2.832356 9 C 5.470196 6.442667 5.310533 1.458130 2.438931 10 H 5.926859 6.616229 6.263360 1.089031 2.133884 11 H 4.514994 4.761288 5.220388 2.130065 1.089945 12 H 5.616984 6.732753 4.943049 3.441449 3.922701 13 H 6.387872 7.421520 6.168531 2.184028 3.393949 14 C 4.067420 4.909121 3.379703 4.214959 3.778020 15 C 3.358857 3.469349 3.787618 3.674479 2.442256 16 H 3.797984 4.406879 3.183326 4.917159 4.219036 17 H 4.793591 5.745233 3.852597 4.874753 4.661616 18 H 3.409287 3.430182 3.621564 4.600280 3.453283 19 H 3.667201 3.419130 4.417888 4.047432 2.706292 6 7 8 9 10 6 C 0.000000 7 C 1.487071 0.000000 8 C 2.526295 1.473115 0.000000 9 C 2.875539 2.468986 1.346790 0.000000 10 H 3.470286 3.960598 3.392521 2.183548 0.000000 11 H 2.187464 3.497326 3.922221 3.442332 2.493389 12 H 3.497992 2.187150 1.090453 2.130383 4.305339 13 H 3.962414 3.470299 2.134010 1.088497 2.457668 14 C 2.485443 1.343473 2.441122 3.673747 5.301357 15 C 1.343680 2.485875 3.779152 4.217831 4.573006 16 H 2.772736 2.142718 3.452834 4.600613 6.000302 17 H 3.486458 2.137670 2.702115 4.043123 5.933062 18 H 2.142514 2.773249 4.219515 4.918978 5.560526 19 H 2.139217 3.487535 4.664422 4.880315 4.768974 11 12 13 14 15 11 H 0.000000 12 H 5.012502 0.000000 13 H 4.305689 2.494318 0.000000 14 C 4.655334 2.637171 4.572055 0.000000 15 C 2.639043 4.655894 5.303631 2.942438 0.000000 16 H 4.922501 3.717860 5.560545 1.080706 2.704200 17 H 5.610857 2.437896 4.764267 1.080501 4.022674 18 H 3.719287 4.922099 6.001441 2.705270 1.080277 19 H 2.443469 5.612962 5.938241 4.022195 1.080260 16 17 18 19 16 H 0.000000 17 H 1.799524 0.000000 18 H 2.094288 3.727662 0.000000 19 H 3.725216 5.102516 1.797284 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705101 0.5581929 0.5108106 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7690075583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 0.000055 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131584988343E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.96D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000399346 0.000092838 -0.000255371 2 8 -0.000213342 -0.000080015 -0.000158616 3 8 0.000372773 0.000052129 -0.000011091 4 6 0.000018635 -0.000030709 -0.000014928 5 6 -0.000008400 -0.000001494 0.000033376 6 6 -0.000067168 -0.000004930 0.000100918 7 6 -0.000088181 -0.000002511 0.000050494 8 6 -0.000080123 -0.000034791 0.000019842 9 6 -0.000023726 -0.000040336 -0.000008205 10 1 0.000009030 0.000000345 -0.000002237 11 1 0.000001996 0.000002323 0.000002874 12 1 -0.000009064 -0.000005098 0.000002262 13 1 -0.000000070 -0.000005304 -0.000001920 14 6 -0.000101216 0.000017231 0.000034330 15 6 -0.000156999 0.000032461 0.000169634 16 1 -0.000009805 0.000003226 0.000003778 17 1 -0.000008991 0.000000377 0.000000775 18 1 -0.000021680 0.000000585 0.000016384 19 1 -0.000013016 0.000003675 0.000017701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399346 RMS 0.000098951 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 = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038037433 at pt 286 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 11.31004 # 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 2.313731 -0.099589 -0.908110 2 8 0 3.163004 -1.010967 -0.252205 3 8 0 2.060887 1.284196 -0.868537 4 6 0 -2.721668 -1.203074 -0.546222 5 6 0 -1.624570 -1.546264 0.155717 6 6 0 -0.815847 -0.550933 0.881043 7 6 0 -1.217880 0.874623 0.748589 8 6 0 -2.446410 1.158985 -0.012975 9 6 0 -3.151955 0.187978 -0.623868 10 1 0 -3.323193 -1.941856 -1.073783 11 1 0 -1.294848 -2.582686 0.227178 12 1 0 -2.753649 2.204076 -0.062383 13 1 0 -4.057198 0.400788 -1.189620 14 6 0 -0.505903 1.882711 1.279358 15 6 0 0.231516 -0.944970 1.624773 16 1 0 0.411519 1.745489 1.833809 17 1 0 -0.783641 2.922341 1.182041 18 1 0 0.849252 -0.270523 2.199681 19 1 0 0.535393 -1.976406 1.728536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407866 0.000000 3 O 1.407251 2.619599 0.000000 4 C 5.167580 5.895144 5.400299 0.000000 5 C 4.328373 4.834647 4.758487 1.346894 0.000000 6 C 3.633047 4.162588 3.834622 2.468710 1.473369 7 C 4.020698 4.873314 3.678744 2.873107 2.525389 8 C 5.004420 6.019257 4.589487 2.437097 2.832358 9 C 5.480621 6.438502 5.332474 1.458149 2.438904 10 H 5.932647 6.603960 6.279956 1.089013 2.133888 11 H 4.525096 4.751059 5.235869 2.130092 1.089951 12 H 5.630317 6.736418 4.967477 3.441482 3.922683 13 H 6.396746 7.416409 6.189868 2.184027 3.393910 14 C 4.082262 4.917310 3.400012 4.214787 3.777811 15 C 3.386116 3.481526 3.812135 3.674389 2.442281 16 H 3.813246 4.418165 3.199356 4.916852 4.218684 17 H 4.805675 5.753607 3.870366 4.874618 4.661431 18 H 3.439808 3.451587 3.646803 4.600121 3.453274 19 H 3.692807 3.429249 4.438856 4.047346 2.706330 6 7 8 9 10 6 C 0.000000 7 C 1.487073 0.000000 8 C 2.526227 1.473135 0.000000 9 C 2.875438 2.468960 1.346788 0.000000 10 H 3.470273 3.960547 3.392533 2.183561 0.000000 11 H 2.187465 3.497253 3.922228 3.442339 2.493460 12 H 3.497886 2.187169 1.090437 2.130391 4.305353 13 H 3.962294 3.470289 2.134009 1.088499 2.457674 14 C 2.485426 1.343453 2.441203 3.673687 5.301104 15 C 1.343640 2.485833 3.778906 4.217562 4.572957 16 H 2.772678 2.142674 3.452876 4.600474 5.999890 17 H 3.486441 2.137661 2.702275 4.043138 5.932831 18 H 2.142426 2.773097 4.219091 4.918568 5.560415 19 H 2.139174 3.487496 4.664191 4.880050 4.768948 11 12 13 14 15 11 H 0.000000 12 H 5.012489 0.000000 13 H 4.305695 2.494344 0.000000 14 C 4.655028 2.637405 4.572051 0.000000 15 C 2.639162 4.655556 5.303295 2.942597 0.000000 16 H 4.921997 3.718082 5.560466 1.080698 2.704564 17 H 5.610564 2.438325 4.764366 1.080482 4.022767 18 H 3.719413 4.921532 6.000940 2.705524 1.080275 19 H 2.443652 5.612630 5.937893 4.022292 1.080263 16 17 18 19 16 H 0.000000 17 H 1.799497 0.000000 18 H 2.095180 3.727777 0.000000 19 H 3.725443 5.102571 1.797365 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5629850 0.5557786 0.5090354 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5090610842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000416 -0.000018 0.000343 Rot= 1.000000 0.000064 0.000054 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132034328280E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.37D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.00D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.84D-09 Max=9.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000371346 0.000092523 -0.000227127 2 8 -0.000213613 -0.000067152 -0.000161341 3 8 0.000359993 0.000043597 -0.000002732 4 6 0.000017310 -0.000030322 -0.000011756 5 6 -0.000008075 -0.000002394 0.000032895 6 6 -0.000061310 -0.000005817 0.000095361 7 6 -0.000080724 -0.000003085 0.000044912 8 6 -0.000074201 -0.000033750 0.000017223 9 6 -0.000022313 -0.000039435 -0.000006999 10 1 0.000008455 0.000000236 -0.000001725 11 1 0.000001826 0.000002145 0.000002907 12 1 -0.000008367 -0.000004900 0.000001931 13 1 -0.000000086 -0.000005154 -0.000001660 14 6 -0.000091252 0.000015615 0.000025842 15 6 -0.000148950 0.000030730 0.000157750 16 1 -0.000008835 0.000003013 0.000002904 17 1 -0.000008010 0.000000162 0.000000044 18 1 -0.000020698 0.000000388 0.000014961 19 1 -0.000012495 0.000003600 0.000016611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371346 RMS 0.000093418 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 = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041205990 at pt 286 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 11.57932 # 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 2.321985 -0.095792 -0.915814 2 8 0 3.155553 -1.019997 -0.257906 3 8 0 2.080066 1.289621 -0.868668 4 6 0 -2.720733 -1.205373 -0.547222 5 6 0 -1.625239 -1.546916 0.158007 6 6 0 -0.821278 -0.550586 0.887262 7 6 0 -1.223708 0.874572 0.751756 8 6 0 -2.451633 1.156893 -0.011577 9 6 0 -3.153886 0.184826 -0.624571 10 1 0 -3.318854 -1.944848 -1.077638 11 1 0 -1.293413 -2.582675 0.229451 12 1 0 -2.761080 2.201332 -0.060639 13 1 0 -4.058547 0.396096 -1.191835 14 6 0 -0.512451 1.883918 1.281050 15 6 0 0.221880 -0.943382 1.637463 16 1 0 0.404661 1.748064 1.836333 17 1 0 -0.790597 2.923238 1.181804 18 1 0 0.836081 -0.267970 2.215015 19 1 0 0.526188 -1.974491 1.743242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407776 0.000000 3 O 1.407167 2.619931 0.000000 4 C 5.176489 5.886324 5.419963 0.000000 5 C 4.340441 4.827691 4.778001 1.346888 0.000000 6 C 3.652126 4.164966 3.858426 2.468687 1.473377 7 C 4.036624 4.877165 3.703102 2.873082 2.525346 8 C 5.017400 6.019972 4.613948 2.437135 2.832362 9 C 5.490787 6.433900 5.354849 1.458169 2.438877 10 H 5.938372 6.591302 6.297126 1.088997 2.133893 11 H 4.535121 4.740546 5.251752 2.130123 1.089958 12 H 5.643196 6.739616 4.992076 3.441516 3.922666 13 H 6.405415 7.410856 6.211715 2.184027 3.393871 14 C 4.096277 4.924973 3.419885 4.214594 3.777585 15 C 3.412927 3.493527 3.836645 3.674297 2.442313 16 H 3.827565 4.428928 3.214682 4.916525 4.218314 17 H 4.816919 5.761420 3.887653 4.874462 4.661230 18 H 3.469819 3.472871 3.671878 4.599957 3.453271 19 H 3.718196 3.439363 4.459937 4.047254 2.706368 6 7 8 9 10 6 C 0.000000 7 C 1.487074 0.000000 8 C 2.526154 1.473154 0.000000 9 C 2.875331 2.468930 1.346787 0.000000 10 H 3.470257 3.960486 3.392544 2.183574 0.000000 11 H 2.187467 3.497173 3.922236 3.442350 2.493534 12 H 3.497772 2.187188 1.090421 2.130402 4.305370 13 H 3.962166 3.470274 2.134009 1.088501 2.457683 14 C 2.485408 1.343434 2.441286 3.673620 5.300826 15 C 1.343603 2.485791 3.778645 4.217280 4.572910 16 H 2.772627 2.142634 3.452923 4.600329 5.999450 17 H 3.486424 2.137652 2.702438 4.043145 5.932573 18 H 2.142345 2.772951 4.218651 4.918141 5.560303 19 H 2.139129 3.487455 4.663944 4.879768 4.768919 11 12 13 14 15 11 H 0.000000 12 H 5.012477 0.000000 13 H 4.305705 2.494375 0.000000 14 C 4.654698 2.637653 4.572043 0.000000 15 C 2.639298 4.655194 5.302941 2.942770 0.000000 16 H 4.921466 3.718316 5.560383 1.080690 2.704966 17 H 5.610247 2.438773 4.764463 1.080464 4.022870 18 H 3.719552 4.920938 6.000417 2.705818 1.080274 19 H 2.443850 5.612274 5.937521 4.022401 1.080268 16 17 18 19 16 H 0.000000 17 H 1.799468 0.000000 18 H 2.096168 3.727924 0.000000 19 H 3.725702 5.102635 1.797447 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5556997 0.5534378 0.5072840 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2555962102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000409 -0.000023 0.000332 Rot= 1.000000 0.000070 0.000052 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132457536301E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.71D-09 Max=9.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000343128 0.000092189 -0.000198844 2 8 -0.000213261 -0.000054729 -0.000163809 3 8 0.000347878 0.000033630 0.000005247 4 6 0.000015975 -0.000029933 -0.000008684 5 6 -0.000007492 -0.000003134 0.000032159 6 6 -0.000055532 -0.000006162 0.000089298 7 6 -0.000073703 -0.000003315 0.000039582 8 6 -0.000068739 -0.000032680 0.000014788 9 6 -0.000021152 -0.000038652 -0.000005713 10 1 0.000007866 0.000000099 -0.000001239 11 1 0.000001691 0.000001998 0.000002912 12 1 -0.000007727 -0.000004721 0.000001620 13 1 -0.000000123 -0.000005031 -0.000001394 14 6 -0.000082390 0.000014288 0.000018244 15 6 -0.000139849 0.000029496 0.000145334 16 1 -0.000007980 0.000002840 0.000002112 17 1 -0.000007162 -0.000000039 -0.000000576 18 1 -0.000019582 0.000000279 0.000013521 19 1 -0.000011847 0.000003577 0.000015442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347878 RMS 0.000088042 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044765522 at pt 286 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.84861 # 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 2.329945 -0.091862 -0.923209 2 8 0 3.147671 -1.029094 -0.264030 3 8 0 2.099700 1.295179 -0.868323 4 6 0 -2.719836 -1.207787 -0.548038 5 6 0 -1.625885 -1.547641 0.160385 6 6 0 -0.826609 -0.550265 0.893363 7 6 0 -1.229391 0.874490 0.754692 8 6 0 -2.456788 1.154723 -0.010295 9 6 0 -3.155835 0.181554 -0.625197 10 1 0 -3.314619 -1.947988 -1.081155 11 1 0 -1.291964 -2.582729 0.231885 12 1 0 -2.768423 2.198507 -0.059089 13 1 0 -4.059970 0.391242 -1.193890 14 6 0 -0.518734 1.885124 1.282281 15 6 0 0.212382 -0.941764 1.649935 16 1 0 0.398135 1.750674 1.838294 17 1 0 -0.797248 2.924132 1.181004 18 1 0 0.823060 -0.265358 2.230051 19 1 0 0.517090 -1.972546 1.757806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407692 0.000000 3 O 1.407092 2.620240 0.000000 4 C 5.185203 5.877094 5.440161 0.000000 5 C 4.352248 4.820359 4.797901 1.346883 0.000000 6 C 3.670681 4.166981 3.882329 2.468661 1.473384 7 C 4.051921 4.880584 3.727466 2.873049 2.525298 8 C 5.029931 6.020249 4.638698 2.437174 2.832367 9 C 5.500669 6.428865 5.377725 1.458189 2.438852 10 H 5.944010 6.578240 6.314925 1.088980 2.133898 11 H 4.544985 4.729701 5.268018 2.130156 1.089965 12 H 5.655604 6.742372 5.016919 3.441551 3.922651 13 H 6.413866 7.404869 6.234150 2.184027 3.393833 14 C 4.109457 4.932167 3.439379 4.214383 3.777342 15 C 3.439110 3.505254 3.861024 3.674202 2.442350 16 H 3.840929 4.439238 3.229330 4.916179 4.217928 17 H 4.827346 5.768753 3.904553 4.874288 4.661015 18 H 3.499122 3.493930 3.696620 4.599789 3.453273 19 H 3.743162 3.449331 4.480986 4.047156 2.706407 6 7 8 9 10 6 C 0.000000 7 C 1.487074 0.000000 8 C 2.526077 1.473173 0.000000 9 C 2.875218 2.468895 1.346785 0.000000 10 H 3.470237 3.960416 3.392556 2.183589 0.000000 11 H 2.187469 3.497086 3.922246 3.442363 2.493612 12 H 3.497650 2.187208 1.090405 2.130415 4.305389 13 H 3.962031 3.470256 2.134009 1.088504 2.457694 14 C 2.485390 1.343416 2.441371 3.673545 5.300524 15 C 1.343568 2.485750 3.778372 4.216985 4.572863 16 H 2.772582 2.142599 3.452973 4.600177 5.998985 17 H 3.486406 2.137643 2.702605 4.043146 5.932291 18 H 2.142268 2.772813 4.218196 4.917700 5.560190 19 H 2.139082 3.487413 4.663683 4.879470 4.768888 11 12 13 14 15 11 H 0.000000 12 H 5.012467 0.000000 13 H 4.305717 2.494409 0.000000 14 C 4.654346 2.637914 4.572031 0.000000 15 C 2.639449 4.654812 5.302570 2.942957 0.000000 16 H 4.920911 3.718563 5.560297 1.080682 2.705403 17 H 5.609910 2.439240 4.764558 1.080446 4.022984 18 H 3.719705 4.920319 5.999873 2.706150 1.080271 19 H 2.444061 5.611897 5.937128 4.022521 1.080275 16 17 18 19 16 H 0.000000 17 H 1.799437 0.000000 18 H 2.097241 3.728102 0.000000 19 H 3.725989 5.102709 1.797532 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5486848 0.5511756 0.5055568 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0090949558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000400 -0.000027 0.000320 Rot= 1.000000 0.000075 0.000051 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132855225599E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.58D-09 Max=9.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000315164 0.000092013 -0.000170930 2 8 -0.000212403 -0.000042608 -0.000166039 3 8 0.000336208 0.000022090 0.000012968 4 6 0.000014647 -0.000029522 -0.000005761 5 6 -0.000006677 -0.000003719 0.000031196 6 6 -0.000049896 -0.000006036 0.000082867 7 6 -0.000067109 -0.000003243 0.000034498 8 6 -0.000063714 -0.000031589 0.000012543 9 6 -0.000020202 -0.000037971 -0.000004377 10 1 0.000007267 -0.000000060 -0.000000784 11 1 0.000001590 0.000001886 0.000002883 12 1 -0.000007142 -0.000004561 0.000001337 13 1 -0.000000180 -0.000004932 -0.000001120 14 6 -0.000074523 0.000013241 0.000011440 15 6 -0.000129924 0.000028682 0.000132674 16 1 -0.000007228 0.000002702 0.000001395 17 1 -0.000006437 -0.000000217 -0.000001097 18 1 -0.000018354 0.000000244 0.000012084 19 1 -0.000011087 0.000003599 0.000014221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336208 RMS 0.000082907 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048836519 at pt 381 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 12.11789 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001430 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 1.930268 -0.169359 -0.579489 2 8 0 3.206408 -0.647280 -0.148238 3 8 0 1.399293 1.190536 -0.523164 4 6 0 -2.766643 -1.137190 -0.432178 5 6 0 -1.612239 -1.553235 0.144116 6 6 0 -0.632350 -0.604050 0.661486 7 6 0 -0.931628 0.813380 0.528729 8 6 0 -2.175112 1.198094 -0.124474 9 6 0 -3.057732 0.272239 -0.573665 10 1 0 -3.505226 -1.847510 -0.804350 11 1 0 -1.384359 -2.612418 0.255841 12 1 0 -2.372618 2.265557 -0.228733 13 1 0 -3.994814 0.555498 -1.047493 14 6 0 0.011769 1.761250 0.853765 15 6 0 0.594652 -1.039286 1.109595 16 1 0 0.818508 1.591679 1.558849 17 1 0 -0.093420 2.798968 0.557712 18 1 0 1.197606 -0.470819 1.810914 19 1 0 0.849648 -2.091423 1.129951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.429308 0.000000 3 O 1.460966 2.604574 0.000000 4 C 4.797850 5.999831 4.773008 0.000000 5 C 3.871443 4.911781 4.128301 1.355676 0.000000 6 C 2.880275 3.923466 2.958295 2.456734 1.459043 7 C 3.222479 4.440175 2.584941 2.845231 2.492393 8 C 4.350990 5.689177 3.596580 2.428608 2.821131 9 C 5.007513 6.345547 4.550922 1.446113 2.436600 10 H 5.693096 6.849604 5.776080 1.090217 2.137659 11 H 4.201555 5.010009 4.776822 2.135504 1.089164 12 H 4.956477 6.294174 3.933150 3.431520 3.911568 13 H 5.987574 7.356150 5.456610 2.179956 3.397551 14 C 3.076054 4.124409 2.036387 4.215942 3.758565 15 C 2.322423 2.925249 2.878447 3.699317 2.463059 16 H 2.984921 3.691768 2.198409 4.925872 4.219062 17 H 3.768222 4.823262 2.446126 4.859973 4.628125 18 H 2.518273 2.811530 2.872055 4.603344 3.441667 19 H 2.790028 3.045265 3.715664 4.053192 2.705994 6 7 8 9 10 6 C 0.000000 7 C 1.454751 0.000000 8 C 2.499114 1.456342 0.000000 9 C 2.859364 2.455285 1.355727 0.000000 10 H 3.456629 3.934570 3.392217 2.178716 0.000000 11 H 2.182569 3.466341 3.910234 3.436496 2.491418 12 H 3.472127 2.181518 1.090576 2.135808 4.304818 13 H 3.946052 3.454575 2.139207 1.087599 2.464399 14 C 2.458964 1.376264 2.461005 3.698181 5.304879 15 C 1.376868 2.469677 3.768340 4.230056 4.596239 16 H 2.780553 2.174827 3.456913 4.616684 6.008943 17 H 3.446991 2.155457 2.713231 4.056047 5.923292 18 H 2.165104 2.797643 4.231576 4.934193 5.554414 19 H 2.151292 3.460100 4.641517 4.874098 4.771366 11 12 13 14 15 11 H 0.000000 12 H 5.000611 0.000000 13 H 4.306837 2.495234 0.000000 14 C 4.629866 2.666726 4.595795 0.000000 15 C 2.668356 4.638728 5.315973 2.871968 0.000000 16 H 4.921878 3.719253 5.570885 1.084769 2.678417 17 H 5.571422 2.469365 4.778150 1.084238 3.938300 18 H 3.697464 4.939070 6.015401 2.702680 1.085613 19 H 2.454850 5.586797 5.934330 3.952393 1.082788 16 17 18 19 16 H 0.000000 17 H 1.814230 0.000000 18 H 2.112144 3.732127 0.000000 19 H 3.708122 5.013258 1.791966 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0253782 0.6935004 0.5933541 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6699057829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= 0.021079 -0.003764 -0.017997 Rot= 0.999996 -0.000245 -0.001394 0.002336 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392567304618E-02 A.U. after 18 cycles NFock= 17 Conv=0.63D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.55D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.31D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.49D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001718122 -0.001087736 0.001863091 2 8 -0.000129209 0.000378218 0.000184045 3 8 -0.002300148 0.001053715 0.002086548 4 6 -0.000161856 0.000283179 0.000021724 5 6 0.000268772 0.000151202 0.000261574 6 6 -0.000450361 0.000344623 -0.000531608 7 6 -0.000247128 -0.000762133 -0.000500899 8 6 0.000484428 -0.000001082 0.000214692 9 6 -0.000015751 -0.000256164 0.000087443 10 1 0.000005350 0.000003409 0.000008846 11 1 0.000003928 0.000009007 0.000009904 12 1 0.000025642 -0.000005852 0.000005981 13 1 0.000006017 0.000011828 0.000018389 14 6 0.002627554 -0.000547029 -0.001931023 15 6 0.001708522 0.000537044 -0.001638825 16 1 -0.000188275 0.000057420 0.000056833 17 1 0.000151266 -0.000073090 -0.000171191 18 1 -0.000117665 -0.000117422 0.000042036 19 1 0.000047035 0.000020862 -0.000087559 ------------------------------------------------------------------- Cartesian Forces: Max 0.002627554 RMS 0.000812645 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 = 0.000004478 at pt 37 Maximum DWI gradient std dev = 0.076073193 at pt 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 0.26922 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.924842 -0.171661 -0.573979 2 8 0 3.205820 -0.645223 -0.147158 3 8 0 1.386404 1.195065 -0.510731 4 6 0 -2.767229 -1.135765 -0.431780 5 6 0 -1.611179 -1.552108 0.145565 6 6 0 -0.633485 -0.602342 0.658321 7 6 0 -0.931317 0.809605 0.525530 8 6 0 -2.172451 1.197610 -0.123298 9 6 0 -3.057597 0.271247 -0.572865 10 1 0 -3.504736 -1.847470 -0.803610 11 1 0 -1.383902 -2.611335 0.257006 12 1 0 -2.370299 2.264917 -0.227633 13 1 0 -3.994391 0.556721 -1.045769 14 6 0 0.029207 1.755594 0.838086 15 6 0 0.605557 -1.034735 1.096082 16 1 0 0.814883 1.591027 1.568681 17 1 0 -0.075506 2.792149 0.535991 18 1 0 1.193221 -0.474784 1.817408 19 1 0 0.855475 -2.088263 1.119205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.430853 0.000000 3 O 1.470325 2.613258 0.000000 4 C 4.792207 5.999913 4.763577 0.000000 5 C 3.863525 4.910357 4.118639 1.357616 0.000000 6 C 2.872122 3.923123 2.945726 2.454735 1.456317 7 C 3.213945 4.436771 2.567926 2.841035 2.486820 8 C 4.343480 5.685279 3.579882 2.427666 2.819266 9 C 5.002086 6.344410 4.539432 1.443573 2.435753 10 H 5.686948 6.848933 5.767672 1.090274 2.138628 11 H 4.194083 5.009441 4.769979 2.136662 1.089053 12 H 4.950263 6.290349 3.916318 3.429850 3.909632 13 H 5.982511 7.354944 5.444878 2.178857 3.397961 14 C 3.049864 4.101890 1.993862 4.218124 3.756507 15 C 2.296630 2.908390 2.857197 3.704087 2.466795 16 H 2.988322 3.696146 2.192573 4.926334 4.217859 17 H 3.744007 4.800970 2.404888 4.859060 4.624208 18 H 2.519104 2.817645 2.871576 4.602272 3.438073 19 H 2.771964 3.034825 3.703893 4.054231 2.705516 6 7 8 9 10 6 C 0.000000 7 C 1.449114 0.000000 8 C 2.493826 1.453251 0.000000 9 C 2.855748 2.453032 1.357845 0.000000 10 H 3.454224 3.930540 3.392686 2.177645 0.000000 11 H 2.181796 3.461180 3.908261 3.434999 2.491251 12 H 3.467364 2.180793 1.090493 2.136887 4.304698 13 H 3.942466 3.451862 2.140364 1.087528 2.465469 14 C 2.455878 1.383905 2.466354 3.704379 5.307163 15 C 1.383411 2.467611 3.766640 4.231982 4.600421 16 H 2.781616 2.178990 3.455681 4.617807 6.009170 17 H 3.442219 2.159399 2.715584 4.059234 5.922855 18 H 2.167166 2.798618 4.229774 4.933500 5.552008 19 H 2.153457 3.455823 4.637791 4.872630 4.771440 11 12 13 14 15 11 H 0.000000 12 H 4.998569 0.000000 13 H 4.306792 2.494986 0.000000 14 C 4.626511 2.674471 4.601689 0.000000 15 C 2.673512 4.636340 5.317874 2.860888 0.000000 16 H 4.920873 3.718368 5.570839 1.085421 2.676152 17 H 5.566631 2.475312 4.780875 1.084745 3.927161 18 H 3.693408 4.938303 6.014408 2.699739 1.085912 19 H 2.455972 5.582989 5.933317 3.941699 1.083012 16 17 18 19 16 H 0.000000 17 H 1.817123 0.000000 18 H 2.114847 3.731561 0.000000 19 H 3.706865 5.002528 1.790216 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0385369 0.6958882 0.5946072 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9866019131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= 0.000204 -0.000077 -0.000120 Rot= 1.000000 0.000030 -0.000004 0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.464855212044E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.97D-07 Max=7.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.01D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.004326956 -0.002412017 0.004571757 2 8 -0.000241938 0.000822451 0.000460500 3 8 -0.005706325 0.002456730 0.005301412 4 6 -0.000319292 0.000587861 0.000060914 5 6 0.000515341 0.000379240 0.000576183 6 6 -0.000806179 0.000664481 -0.001175519 7 6 -0.000321300 -0.001533220 -0.001147518 8 6 0.001006519 -0.000077333 0.000501884 9 6 -0.000019870 -0.000516160 0.000223111 10 1 0.000016210 0.000003546 0.000015940 11 1 0.000011954 0.000025615 0.000026078 12 1 0.000060146 -0.000016231 0.000024474 13 1 0.000012217 0.000031008 0.000040150 14 6 0.006174576 -0.001629653 -0.004927384 15 6 0.003901119 0.001436936 -0.004125333 16 1 -0.000297999 0.000064550 0.000184875 17 1 0.000426697 -0.000160698 -0.000504005 18 1 -0.000219740 -0.000199937 0.000138792 19 1 0.000134820 0.000072831 -0.000246310 ------------------------------------------------------------------- Cartesian Forces: Max 0.006174576 RMS 0.001974697 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 = 0.000005288 at pt 68 Maximum DWI gradient std dev = 0.038301404 at pt 20 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 0.53839 # 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 1.919844 -0.174304 -0.568816 2 8 0 3.205486 -0.643533 -0.146064 3 8 0 1.373291 1.200669 -0.498477 4 6 0 -2.768003 -1.134185 -0.431537 5 6 0 -1.609991 -1.550936 0.147150 6 6 0 -0.635269 -0.600516 0.655031 7 6 0 -0.931651 0.805494 0.522286 8 6 0 -2.169798 1.197173 -0.121860 9 6 0 -3.057590 0.269931 -0.572162 10 1 0 -3.504110 -1.847515 -0.803176 11 1 0 -1.383392 -2.610255 0.257928 12 1 0 -2.368164 2.264243 -0.226644 13 1 0 -3.993881 0.557887 -1.044432 14 6 0 0.047224 1.750105 0.822504 15 6 0 0.616688 -1.030142 1.083172 16 1 0 0.809642 1.591533 1.579579 17 1 0 -0.059550 2.786011 0.516681 18 1 0 1.187446 -0.479571 1.825374 19 1 0 0.860315 -2.085317 1.110121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.432400 0.000000 3 O 1.481289 2.623398 0.000000 4 C 4.787079 6.000400 4.754612 0.000000 5 C 3.855834 4.908989 4.109517 1.359983 0.000000 6 C 2.864972 3.923647 2.934137 2.452343 1.453039 7 C 3.206483 4.434216 2.551642 2.836252 2.480652 8 C 4.336576 5.681766 3.563051 2.426722 2.817420 9 C 4.997220 6.343666 4.528179 1.440547 2.434853 10 H 5.681007 6.848361 5.759627 1.090325 2.139806 11 H 4.186733 5.008892 4.763884 2.138059 1.088934 12 H 4.944755 6.287068 3.899175 3.427997 3.907702 13 H 5.977831 7.354003 5.433026 2.177504 3.398519 14 C 3.024207 4.079491 1.950724 4.221049 3.754908 15 C 2.271506 2.891775 2.837354 3.709623 2.470923 16 H 2.994384 3.703166 2.188331 4.926832 4.216822 17 H 3.722871 4.781367 2.365775 4.858268 4.620555 18 H 2.522249 2.825940 2.873678 4.600842 3.433643 19 H 2.755613 3.025982 3.694379 4.055373 2.704678 6 7 8 9 10 6 C 0.000000 7 C 1.443027 0.000000 8 C 2.487976 1.449601 0.000000 9 C 2.851547 2.450359 1.360414 0.000000 10 H 3.451322 3.925921 3.393333 2.176310 0.000000 11 H 2.180924 3.455619 3.906301 3.433288 2.491016 12 H 3.462241 2.180003 1.090397 2.138217 4.304569 13 H 3.938318 3.448647 2.141753 1.087474 2.466584 14 C 2.453419 1.393061 2.472397 3.711588 5.310150 15 C 1.391143 2.466071 3.765307 4.234458 4.605148 16 H 2.783458 2.183536 3.453618 4.618669 6.009413 17 H 3.437900 2.164033 2.717588 4.062571 5.922549 18 H 2.169475 2.800001 4.227798 4.932572 5.548986 19 H 2.156041 3.451591 4.634016 4.871062 4.771316 11 12 13 14 15 11 H 0.000000 12 H 4.996531 0.000000 13 H 4.306730 2.494672 0.000000 14 C 4.623652 2.683123 4.608402 0.000000 15 C 2.679199 4.634428 5.320327 2.849914 0.000000 16 H 4.920487 3.716642 5.570251 1.086088 2.675226 17 H 5.562302 2.480821 4.783364 1.085370 3.916788 18 H 3.688618 4.937778 6.013174 2.697649 1.086165 19 H 2.456830 5.579308 5.932271 3.931196 1.083270 16 17 18 19 16 H 0.000000 17 H 1.819897 0.000000 18 H 2.119582 3.732520 0.000000 19 H 3.707045 4.992810 1.788021 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0508695 0.6981058 0.5957354 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2747772707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= 0.000143 -0.000069 -0.000059 Rot= 1.000000 0.000023 0.000005 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611382768517E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.49D-05 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.97D-08 Max=4.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.007499411 -0.004564876 0.007902568 2 8 -0.000234136 0.001239122 0.000862579 3 8 -0.010471240 0.004934147 0.009620008 4 6 -0.000592765 0.001040667 0.000068968 5 6 0.000865825 0.000710589 0.001042655 6 6 -0.001428731 0.001085858 -0.002074609 7 6 -0.000582224 -0.002610377 -0.002018966 8 6 0.001682205 -0.000182398 0.000984696 9 6 -0.000063462 -0.000965738 0.000377369 10 1 0.000035839 0.000000385 0.000016040 11 1 0.000025247 0.000049365 0.000039385 12 1 0.000103072 -0.000033032 0.000045166 13 1 0.000024885 0.000056121 0.000055745 14 6 0.011160137 -0.003108910 -0.009059886 15 6 0.006871333 0.002709913 -0.007326353 16 1 -0.000466706 0.000104817 0.000415087 17 1 0.000734110 -0.000278201 -0.000870199 18 1 -0.000386075 -0.000324254 0.000334236 19 1 0.000222097 0.000136803 -0.000414489 ------------------------------------------------------------------- Cartesian Forces: Max 0.011160137 RMS 0.003560959 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 = 0.000005503 at pt 68 Maximum DWI gradient std dev = 0.016173368 at pt 11 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 0.80762 # 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 1.915206 -0.177238 -0.563959 2 8 0 3.205348 -0.642127 -0.144952 3 8 0 1.360035 1.207186 -0.486368 4 6 0 -2.768954 -1.132480 -0.431421 5 6 0 -1.608681 -1.549744 0.148853 6 6 0 -0.637555 -0.598730 0.651625 7 6 0 -0.932516 0.801230 0.518976 8 6 0 -2.167157 1.196805 -0.120191 9 6 0 -3.057692 0.268338 -0.571534 10 1 0 -3.503377 -1.847634 -0.802987 11 1 0 -1.382869 -2.609218 0.258631 12 1 0 -2.366192 2.263562 -0.225763 13 1 0 -3.993295 0.559011 -1.043441 14 6 0 0.065695 1.744768 0.807024 15 6 0 0.627933 -1.025562 1.070870 16 1 0 0.803087 1.593043 1.590873 17 1 0 -0.045292 2.780511 0.499560 18 1 0 1.180639 -0.484964 1.834185 19 1 0 0.864476 -2.082560 1.102224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.433930 0.000000 3 O 1.493608 2.634711 0.000000 4 C 4.782406 6.001233 4.746114 0.000000 5 C 3.848331 4.907644 4.100908 1.362740 0.000000 6 C 2.858651 3.924834 2.923478 2.449640 1.449239 7 C 3.199948 4.432381 2.536002 2.831076 2.474120 8 C 4.330197 5.678564 3.546163 2.425818 2.815637 9 C 4.992826 6.343232 4.517189 1.437112 2.433930 10 H 5.675244 6.847865 5.751952 1.090360 2.141171 11 H 4.179531 5.008400 4.758517 2.139663 1.088819 12 H 4.939863 6.284236 3.881831 3.426020 3.905824 13 H 5.973470 7.353264 5.421126 2.175942 3.399235 14 C 2.999065 4.057210 1.907138 4.224634 3.753736 15 C 2.247085 2.875468 2.818887 3.715797 2.475343 16 H 3.002333 3.712134 2.184950 4.927232 4.215822 17 H 3.704443 4.764085 2.328594 4.857629 4.617174 18 H 2.526930 2.835689 2.877589 4.599079 3.428470 19 H 2.740520 3.018274 3.686683 4.056665 2.703574 6 7 8 9 10 6 C 0.000000 7 C 1.436832 0.000000 8 C 2.481800 1.445459 0.000000 9 C 2.846926 2.447358 1.363384 0.000000 10 H 3.447984 3.920892 3.394158 2.174752 0.000000 11 H 2.179908 3.449892 3.904411 3.431404 2.490702 12 H 3.456980 2.179100 1.090289 2.139778 4.304453 13 H 3.933778 3.445024 2.143351 1.087447 2.467748 14 C 2.451672 1.403446 2.479036 3.719653 5.313734 15 C 1.399789 2.465108 3.764315 4.237393 4.610300 16 H 2.785948 2.188206 3.450665 4.619141 6.009531 17 H 3.434119 2.169123 2.719288 4.066056 5.922391 18 H 2.171916 2.801695 4.225597 4.931369 5.545409 19 H 2.158908 3.447550 4.630262 4.869454 4.771075 11 12 13 14 15 11 H 0.000000 12 H 4.994552 0.000000 13 H 4.306669 2.494305 0.000000 14 C 4.621284 2.692559 4.615804 0.000000 15 C 2.685335 4.632966 5.323245 2.839094 0.000000 16 H 4.920597 3.714039 5.569032 1.086823 2.675477 17 H 5.558448 2.485942 4.785671 1.086101 3.907149 18 H 3.683259 4.937387 6.011673 2.696268 1.086453 19 H 2.457555 5.575799 5.931249 3.920923 1.083596 16 17 18 19 16 H 0.000000 17 H 1.822303 0.000000 18 H 2.125997 3.734629 0.000000 19 H 3.708451 4.984008 1.785509 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0624160 0.7001754 0.5967485 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5391671194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= 0.000093 -0.000061 -0.000018 Rot= 1.000000 0.000016 0.000012 0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.853458830710E-02 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.56D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.00D-06 Max=8.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.24D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.78D-07 Max=7.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.69D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.011000296 -0.007605967 0.011633461 2 8 -0.000104600 0.001618149 0.001373111 3 8 -0.016366126 0.008560351 0.014818502 4 6 -0.000997893 0.001635582 0.000042591 5 6 0.001326219 0.001104105 0.001655783 6 6 -0.002312621 0.001482658 -0.003220098 7 6 -0.001056704 -0.003869224 -0.003125686 8 6 0.002482338 -0.000270225 0.001659841 9 6 -0.000152534 -0.001617186 0.000547724 10 1 0.000063505 -0.000006510 0.000008658 11 1 0.000040443 0.000075590 0.000046731 12 1 0.000150476 -0.000053121 0.000064041 13 1 0.000044334 0.000086362 0.000062530 14 6 0.017386252 -0.004874165 -0.014095485 15 6 0.010476563 0.004230324 -0.010974219 16 1 -0.000709512 0.000194983 0.000708630 17 1 0.001039129 -0.000401634 -0.001225301 18 1 -0.000616426 -0.000494220 0.000602841 19 1 0.000307451 0.000204149 -0.000583655 ------------------------------------------------------------------- Cartesian Forces: Max 0.017386252 RMS 0.005497428 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 = 0.000003975 at pt 69 Maximum DWI gradient std dev = 0.008358368 at pt 15 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.07687 # 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 1.910824 -0.180423 -0.559331 2 8 0 3.205361 -0.640909 -0.143819 3 8 0 1.346684 1.214470 -0.474344 4 6 0 -2.770049 -1.130698 -0.431387 5 6 0 -1.607283 -1.548562 0.150649 6 6 0 -0.640108 -0.597154 0.648123 7 6 0 -0.933710 0.797048 0.515580 8 6 0 -2.164542 1.196514 -0.118344 9 6 0 -3.057873 0.266544 -0.570948 10 1 0 -3.502560 -1.847812 -0.802975 11 1 0 -1.382372 -2.608254 0.259150 12 1 0 -2.364348 2.262900 -0.224987 13 1 0 -3.992644 0.560118 -1.042732 14 6 0 0.084472 1.739501 0.791597 15 6 0 0.639167 -1.021028 1.059088 16 1 0 0.795495 1.595413 1.601964 17 1 0 -0.032422 2.775529 0.484302 18 1 0 1.173152 -0.490779 1.843276 19 1 0 0.868251 -2.079967 1.095019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.435451 0.000000 3 O 1.507051 2.646952 0.000000 4 C 4.778072 6.002342 4.738054 0.000000 5 C 3.840958 4.906331 4.092785 1.365797 0.000000 6 C 2.852869 3.926412 2.913633 2.446765 1.445022 7 C 3.194097 4.431075 2.520791 2.825790 2.467542 8 C 4.324238 5.675617 3.529273 2.424985 2.813955 9 C 4.988774 6.343028 4.506442 1.433389 2.433007 10 H 5.669592 6.847430 5.744627 1.090368 2.142667 11 H 4.172459 5.008006 4.753838 2.141416 1.088717 12 H 4.935454 6.281747 3.864343 3.423989 3.904036 13 H 5.969340 7.352672 5.409221 2.174245 3.400094 14 C 2.974336 4.035009 1.863181 4.228713 3.752893 15 C 2.223288 2.859515 2.801686 3.722404 2.479938 16 H 3.011436 3.722411 2.181738 4.927402 4.214764 17 H 3.688228 4.748664 2.292998 4.857128 4.614030 18 H 2.532390 2.846218 2.882594 4.597002 3.422677 19 H 2.726187 3.011260 3.680368 4.058110 2.702313 6 7 8 9 10 6 C 0.000000 7 C 1.430932 0.000000 8 C 2.475604 1.440965 0.000000 9 C 2.842129 2.444186 1.366652 0.000000 10 H 3.444338 3.915720 3.395134 2.173036 0.000000 11 H 2.178711 3.444290 3.902635 3.429407 2.490297 12 H 3.451845 2.178047 1.090171 2.141519 4.304364 13 H 3.929092 3.441155 2.145099 1.087457 2.468966 14 C 2.450623 1.414601 2.486140 3.728333 5.317732 15 C 1.408937 2.464699 3.763591 4.240632 4.615707 16 H 2.788927 2.192662 3.446795 4.619078 6.009393 17 H 3.430904 2.174324 2.720736 4.069633 5.922349 18 H 2.174309 2.803595 4.223164 4.929867 5.541342 19 H 2.161850 3.443839 4.626598 4.867855 4.770772 11 12 13 14 15 11 H 0.000000 12 H 4.992676 0.000000 13 H 4.306623 2.493897 0.000000 14 C 4.619318 2.702611 4.623698 0.000000 15 C 2.691803 4.631860 5.326475 2.828384 0.000000 16 H 4.921084 3.710511 5.567093 1.087662 2.676735 17 H 5.555014 2.490734 4.787821 1.086944 3.898108 18 H 3.677480 4.937040 6.009898 2.695440 1.086856 19 H 2.458265 5.572486 5.930289 3.910845 1.084031 16 17 18 19 16 H 0.000000 17 H 1.824086 0.000000 18 H 2.133788 3.737510 0.000000 19 H 3.710889 4.975944 1.782799 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0732755 0.7021331 0.5976643 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7862355298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= 0.000056 -0.000053 0.000002 Rot= 1.000000 0.000011 0.000017 0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120428053249E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.30D-04 Max=6.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.30D-06 Max=7.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.87D-08 Max=5.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.014546440 -0.011189817 0.015429971 2 8 0.000089332 0.001984690 0.001935885 3 8 -0.022662661 0.012902405 0.020350748 4 6 -0.001485205 0.002273757 0.000005233 5 6 0.001831800 0.001483789 0.002338136 6 6 -0.003215586 0.001655890 -0.004491124 7 6 -0.001583464 -0.004982268 -0.004383597 8 6 0.003295795 -0.000306289 0.002441392 9 6 -0.000270209 -0.002363622 0.000736045 10 1 0.000095021 -0.000016816 -0.000003574 11 1 0.000051922 0.000097683 0.000047860 12 1 0.000196195 -0.000071651 0.000079261 13 1 0.000068939 0.000119379 0.000061247 14 6 0.024075809 -0.006775454 -0.019482592 15 6 0.014210567 0.005790108 -0.014628524 16 1 -0.000992539 0.000325678 0.000981381 17 1 0.001310281 -0.000513418 -0.001526779 18 1 -0.000868708 -0.000683267 0.000869324 19 1 0.000399152 0.000269224 -0.000760292 ------------------------------------------------------------------- Cartesian Forces: Max 0.024075809 RMS 0.007564875 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 = 0.000001705 at pt 25 Maximum DWI gradient std dev = 0.005510655 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.34614 # 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 1.906580 -0.183816 -0.554833 2 8 0 3.205465 -0.639780 -0.142662 3 8 0 1.333278 1.222362 -0.462326 4 6 0 -2.771246 -1.128897 -0.431388 5 6 0 -1.605847 -1.547420 0.152502 6 6 0 -0.642665 -0.595924 0.644544 7 6 0 -0.934994 0.793169 0.512078 8 6 0 -2.161983 1.196301 -0.116373 9 6 0 -3.058102 0.264642 -0.570366 10 1 0 -3.501682 -1.848038 -0.803074 11 1 0 -1.381936 -2.607386 0.259533 12 1 0 -2.362597 2.262276 -0.224290 13 1 0 -3.991936 0.561234 -1.042225 14 6 0 0.103412 1.734185 0.776135 15 6 0 0.650269 -1.016540 1.047687 16 1 0 0.787190 1.598466 1.612305 17 1 0 -0.020601 2.770911 0.470524 18 1 0 1.165353 -0.496821 1.852105 19 1 0 0.871941 -2.077481 1.088021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.436973 0.000000 3 O 1.521370 2.659858 0.000000 4 C 4.773937 6.003638 4.730380 0.000000 5 C 3.833652 4.905065 4.085115 1.369030 0.000000 6 C 2.847277 3.928068 2.904423 2.443879 1.440545 7 C 3.188627 4.430060 2.505739 2.820689 2.461239 8 C 4.318585 5.672864 3.512437 2.424248 2.812398 9 C 4.984920 6.342964 4.495901 1.429528 2.432109 10 H 5.663970 6.847033 5.737622 1.090345 2.144222 11 H 4.165480 5.007742 4.749783 2.143241 1.088632 12 H 4.931379 6.279484 3.846762 3.421979 3.902362 13 H 5.965329 7.352159 5.397341 2.172499 3.401061 14 C 2.949850 4.012809 1.818879 4.233084 3.752254 15 C 2.199958 2.843924 2.785555 3.729216 2.484603 16 H 3.020935 3.733325 2.178017 4.927236 4.213579 17 H 3.673662 4.734587 2.258584 4.856747 4.611088 18 H 2.537861 2.856850 2.887971 4.594635 3.416425 19 H 2.712087 3.004480 3.674965 4.059707 2.701036 6 7 8 9 10 6 C 0.000000 7 C 1.425687 0.000000 8 C 2.469695 1.436303 0.000000 9 C 2.837414 2.441028 1.370083 0.000000 10 H 3.440547 3.910689 3.396226 2.171251 0.000000 11 H 2.177323 3.439086 3.901001 3.427362 2.489792 12 H 3.447079 2.176824 1.090044 2.143371 4.304322 13 H 3.924516 3.437230 2.146915 1.087504 2.470250 14 C 2.450174 1.426017 2.493572 3.737351 5.321929 15 C 1.418140 2.464748 3.763039 4.244000 4.621191 16 H 2.792202 2.196570 3.442046 4.618378 6.008899 17 H 3.428240 2.179290 2.722015 4.073237 5.922387 18 H 2.176454 2.805567 4.220513 4.928059 5.536875 19 H 2.164651 3.440546 4.623084 4.866316 4.770478 11 12 13 14 15 11 H 0.000000 12 H 4.990931 0.000000 13 H 4.306603 2.493453 0.000000 14 C 4.617615 2.713104 4.631860 0.000000 15 C 2.698488 4.630974 5.329838 2.817672 0.000000 16 H 4.921818 3.706060 5.564389 1.088647 2.678768 17 H 5.551921 2.495280 4.789843 1.087924 3.889469 18 H 3.671438 4.936645 6.007850 2.694961 1.087432 19 H 2.459096 5.569371 5.929424 3.900860 1.084602 16 17 18 19 16 H 0.000000 17 H 1.825053 0.000000 18 H 2.142601 3.740765 0.000000 19 H 3.714114 4.968384 1.780001 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0836118 0.7040229 0.5985071 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0239298013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= 0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 0.000019 0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166234368260E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.62D-06 Max=6.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.10D-09 Max=1.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.017871456 -0.014752609 0.018949412 2 8 0.000262020 0.002379229 0.002476332 3 8 -0.028383425 0.017229440 0.025491075 4 6 -0.001955995 0.002809369 -0.000001596 5 6 0.002267536 0.001762326 0.002966803 6 6 -0.003789009 0.001472006 -0.005705304 7 6 -0.001887345 -0.005608123 -0.005640493 8 6 0.003970555 -0.000282224 0.003189765 9 6 -0.000382894 -0.003024592 0.000946893 10 1 0.000124237 -0.000029195 -0.000015947 11 1 0.000054330 0.000109993 0.000045406 12 1 0.000233751 -0.000083870 0.000091421 13 1 0.000095331 0.000151751 0.000055947 14 6 0.030149476 -0.008648139 -0.024506160 15 6 0.017431602 0.007171977 -0.017846803 16 1 -0.001257835 0.000469036 0.001144428 17 1 0.001519506 -0.000601603 -0.001743186 18 1 -0.001084566 -0.000853082 0.001050999 19 1 0.000504182 0.000328309 -0.000948994 ------------------------------------------------------------------- Cartesian Forces: Max 0.030149476 RMS 0.009470628 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004959 at pt 27 Maximum DWI gradient std dev = 0.004457316 at pt 25 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 1.61542 # 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 1.902356 -0.187379 -0.550364 2 8 0 3.205606 -0.638653 -0.141476 3 8 0 1.319866 1.230716 -0.450251 4 6 0 -2.772499 -1.127133 -0.431380 5 6 0 -1.604424 -1.546346 0.154381 6 6 0 -0.644997 -0.595112 0.640895 7 6 0 -0.936148 0.789742 0.508453 8 6 0 -2.159509 1.196157 -0.114324 9 6 0 -3.058353 0.262720 -0.569752 10 1 0 -3.500768 -1.848307 -0.803228 11 1 0 -1.381595 -2.606628 0.259834 12 1 0 -2.360918 2.261704 -0.223630 13 1 0 -3.991178 0.562378 -1.041844 14 6 0 0.122381 1.728715 0.760567 15 6 0 0.661161 -1.012084 1.036510 16 1 0 0.778493 1.602017 1.621467 17 1 0 -0.009562 2.766537 0.457896 18 1 0 1.157561 -0.502927 1.860237 19 1 0 0.875799 -2.075039 1.080838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.438506 0.000000 3 O 1.536330 2.673181 0.000000 4 C 4.769860 6.005032 4.723056 0.000000 5 C 3.826351 4.903859 4.077882 1.372318 0.000000 6 C 2.841540 3.929522 2.895674 2.441124 1.435981 7 C 3.183232 4.429091 2.490616 2.816005 2.455457 8 C 4.313125 5.670249 3.495724 2.423624 2.810986 9 C 4.981125 6.342955 4.485543 1.425676 2.431255 10 H 5.658301 6.846652 5.730923 1.090293 2.145767 11 H 4.158548 5.007634 4.746295 2.145063 1.088563 12 H 4.927501 6.277341 3.829160 3.420055 3.900823 13 H 5.961328 7.351656 5.385522 2.170781 3.402097 14 C 2.925452 3.990538 1.774275 4.237563 3.751712 15 C 2.176895 2.828658 2.770288 3.736035 2.489269 16 H 3.030158 3.744256 2.173238 4.926661 4.212223 17 H 3.660278 4.721427 2.225052 4.856470 4.608326 18 H 2.542693 2.867014 2.893133 4.592005 3.409872 19 H 2.697758 2.997542 3.670074 4.061454 2.699879 6 7 8 9 10 6 C 0.000000 7 C 1.421313 0.000000 8 C 2.464294 1.431655 0.000000 9 C 2.832990 2.438038 1.373549 0.000000 10 H 3.436775 3.906032 3.397399 2.169488 0.000000 11 H 2.175771 3.434467 3.899527 3.425330 2.489186 12 H 3.442846 2.175451 1.089911 2.145263 4.304345 13 H 3.920245 3.433413 2.148716 1.087579 2.471606 14 C 2.450176 1.437260 2.501215 3.746460 5.326139 15 C 1.427033 2.465120 3.762568 4.247350 4.626614 16 H 2.795572 2.199678 3.436502 4.616984 6.007991 17 H 3.426069 2.183766 2.723197 4.076798 5.922477 18 H 2.178189 2.807478 4.217669 4.925951 5.532099 19 H 2.167154 3.437695 4.619765 4.864886 4.770268 11 12 13 14 15 11 H 0.000000 12 H 4.989335 0.000000 13 H 4.306609 2.492977 0.000000 14 C 4.616046 2.723875 4.640087 0.000000 15 C 2.705300 4.630183 5.333174 2.806850 0.000000 16 H 4.922674 3.700739 5.560921 1.089809 2.681318 17 H 5.549108 2.499642 4.791744 1.089079 3.881061 18 H 3.665264 4.936130 6.005536 2.694643 1.088200 19 H 2.460175 5.566446 5.928677 3.890856 1.085315 16 17 18 19 16 H 0.000000 17 H 1.825112 0.000000 18 H 2.152091 3.744079 0.000000 19 H 3.717861 4.961127 1.777186 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0936021 0.7058862 0.5993009 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2597196219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= 0.000022 -0.000039 -0.000009 Rot= 1.000000 0.000005 0.000019 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221092818059E-01 A.U. after 17 cycles NFock= 16 Conv=0.61D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.82D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.71D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.90D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.020790669 -0.017800674 0.021957883 2 8 0.000334422 0.002835095 0.002933172 3 8 -0.032687180 0.020854433 0.029588690 4 6 -0.002319114 0.003133451 0.000056990 5 6 0.002539900 0.001881481 0.003437531 6 6 -0.003810474 0.000960051 -0.006723099 7 6 -0.001769549 -0.005618894 -0.006757088 8 6 0.004400827 -0.000210751 0.003783247 9 6 -0.000460646 -0.003451097 0.001181926 10 1 0.000145789 -0.000041542 -0.000023665 11 1 0.000045147 0.000109982 0.000043574 12 1 0.000258892 -0.000087505 0.000102941 13 1 0.000119567 0.000180226 0.000051906 14 6 0.034698955 -0.010306121 -0.028533399 15 6 0.019695775 0.008222469 -0.020349797 16 1 -0.001451982 0.000594374 0.001152066 17 1 0.001647273 -0.000658904 -0.001860130 18 1 -0.001219108 -0.000974181 0.001101555 19 1 0.000622174 0.000378107 -0.001144304 ------------------------------------------------------------------- Cartesian Forces: Max 0.034698955 RMS 0.010972227 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 = 0.000006896 at pt 28 Maximum DWI gradient std dev = 0.003718000 at pt 25 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 1.88470 # 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 1.898047 -0.191097 -0.545829 2 8 0 3.205733 -0.637449 -0.140257 3 8 0 1.306520 1.239413 -0.438098 4 6 0 -2.773776 -1.125447 -0.431322 5 6 0 -1.603053 -1.545365 0.156260 6 6 0 -0.646942 -0.594721 0.637159 7 6 0 -0.937001 0.786824 0.504675 8 6 0 -2.157135 1.196074 -0.112232 9 6 0 -3.058606 0.260851 -0.569073 10 1 0 -3.499844 -1.848612 -0.803389 11 1 0 -1.381380 -2.605990 0.260105 12 1 0 -2.359295 2.261194 -0.222962 13 1 0 -3.990373 0.563563 -1.041518 14 6 0 0.141255 1.723039 0.744866 15 6 0 0.671816 -1.007642 1.025401 16 1 0 0.769687 1.605902 1.629166 17 1 0 0.000848 2.762342 0.446182 18 1 0 1.150017 -0.508993 1.867373 19 1 0 0.880016 -2.072587 1.073188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.440056 0.000000 3 O 1.551731 2.686695 0.000000 4 C 4.765717 6.006445 4.716081 0.000000 5 C 3.818988 4.902719 4.071101 1.375564 0.000000 6 C 2.835374 3.930560 2.887255 2.438594 1.431480 7 C 3.177639 4.427949 2.475286 2.811870 2.450331 8 C 4.307755 5.667711 3.479220 2.423123 2.809730 9 C 4.977269 6.342930 4.475384 1.421944 2.430464 10 H 5.652515 6.846270 5.724550 1.090218 2.147254 11 H 4.151612 5.007698 4.743355 2.146822 1.088507 12 H 4.923712 6.275229 3.811630 3.418266 3.899436 13 H 5.957240 7.351098 5.373822 2.169148 3.403167 14 C 2.901056 3.968169 1.729491 4.242015 3.751203 15 C 2.153869 2.813633 2.755709 3.742730 2.493909 16 H 3.038587 3.754704 2.167045 4.925648 4.210680 17 H 3.647773 4.708903 2.192269 4.856280 4.605746 18 H 2.546399 2.876290 2.897690 4.589136 3.403141 19 H 2.682836 2.990155 3.665410 4.063351 2.698953 6 7 8 9 10 6 C 0.000000 7 C 1.417869 0.000000 8 C 2.459516 1.427161 0.000000 9 C 2.828978 2.435321 1.376951 0.000000 10 H 3.433142 3.901886 3.398628 2.167816 0.000000 11 H 2.174113 3.430521 3.898220 3.423360 2.488480 12 H 3.439216 2.173969 1.089775 2.147138 4.304445 13 H 3.916389 3.429816 2.150442 1.087671 2.473036 14 C 2.450483 1.448042 2.508965 3.755467 5.330232 15 C 1.435396 2.465676 3.762119 4.250584 4.631895 16 H 2.798867 2.201852 3.430265 4.614893 6.006653 17 H 3.424322 2.187614 2.724320 4.080253 5.922598 18 H 2.179413 2.809222 4.214658 4.923559 5.527093 19 H 2.169288 3.435256 4.616671 4.863609 4.770207 11 12 13 14 15 11 H 0.000000 12 H 4.987900 0.000000 13 H 4.306638 2.492469 0.000000 14 C 4.614531 2.734785 4.648214 0.000000 15 C 2.712196 4.629399 5.336370 2.795856 0.000000 16 H 4.923560 3.694633 5.556725 1.091163 2.684162 17 H 5.546545 2.503833 4.793509 1.090448 3.872786 18 H 3.659054 4.935454 6.002968 2.694362 1.089148 19 H 2.461612 5.563703 5.928065 3.880765 1.086157 16 17 18 19 16 H 0.000000 17 H 1.824258 0.000000 18 H 2.161983 3.747266 0.000000 19 H 3.721903 4.954049 1.774389 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1034005 0.7077572 0.6000660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4994599087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= 0.000019 -0.000034 -0.000031 Rot= 1.000000 0.000003 0.000017 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.282306907470E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.62D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.90D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.023206245 -0.020074258 0.024345308 2 8 0.000262294 0.003363958 0.003277595 3 8 -0.035063191 0.023344923 0.032201003 4 6 -0.002527880 0.003213942 0.000195181 5 6 0.002618521 0.001829326 0.003702270 6 6 -0.003271477 0.000271240 -0.007496428 7 6 -0.001203666 -0.005124232 -0.007656837 8 6 0.004565085 -0.000113301 0.004160988 9 6 -0.000488839 -0.003584121 0.001437911 10 1 0.000156435 -0.000051683 -0.000023453 11 1 0.000025059 0.000098357 0.000046171 12 1 0.000270353 -0.000083057 0.000116583 13 1 0.000138534 0.000202515 0.000053464 14 6 0.037218896 -0.011545448 -0.031134858 15 6 0.020878977 0.008872146 -0.022051390 16 1 -0.001545694 0.000680451 0.001014546 17 1 0.001683356 -0.000680039 -0.001878057 18 1 -0.001255586 -0.001035663 0.001022101 19 1 0.000745068 0.000414946 -0.001332099 ------------------------------------------------------------------- Cartesian Forces: Max 0.037218896 RMS 0.011936137 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 = 0.000007639 at pt 19 Maximum DWI gradient std dev = 0.003118740 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 2.15399 # 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 1.893554 -0.194975 -0.541137 2 8 0 3.205797 -0.636095 -0.138991 3 8 0 1.293346 1.248363 -0.425889 4 6 0 -2.775052 -1.123864 -0.431180 5 6 0 -1.601756 -1.544496 0.158124 6 6 0 -0.648399 -0.594715 0.633286 7 6 0 -0.937432 0.784399 0.500700 8 6 0 -2.154860 1.196046 -0.110114 9 6 0 -3.058846 0.259081 -0.568297 10 1 0 -3.498935 -1.848946 -0.803510 11 1 0 -1.381317 -2.605481 0.260398 12 1 0 -2.357720 2.260751 -0.222232 13 1 0 -3.989523 0.564801 -1.041178 14 6 0 0.159902 1.717162 0.729057 15 6 0 0.682269 -1.003198 1.014197 16 1 0 0.760993 1.609988 1.635263 17 1 0 0.010680 2.758319 0.435234 18 1 0 1.142894 -0.514967 1.873327 19 1 0 0.884737 -2.070088 1.064861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441627 0.000000 3 O 1.567404 2.700178 0.000000 4 C 4.761387 6.007815 4.709496 0.000000 5 C 3.811477 4.901635 4.064818 1.378708 0.000000 6 C 2.828530 3.931023 2.879091 2.436337 1.427148 7 C 3.171605 4.426437 2.459715 2.808329 2.445902 8 C 4.302368 5.665175 3.463030 2.422747 2.808638 9 C 4.973245 6.342822 4.465482 1.418406 2.429751 10 H 5.646538 6.845876 5.718555 1.090128 2.148655 11 H 4.144608 5.007954 4.740984 2.148481 1.088459 12 H 4.919920 6.273066 3.794296 3.416642 3.898212 13 H 5.952973 7.350423 5.362326 2.167632 3.404246 14 C 2.876666 3.945732 1.684746 4.246356 3.750709 15 C 2.130610 2.798714 2.741676 3.749233 2.498527 16 H 3.045866 3.764296 2.159287 4.924200 4.208954 17 H 3.635994 4.696865 2.160261 4.856163 4.603364 18 H 2.548632 2.884383 2.901442 4.586045 3.396315 19 H 2.667019 2.982099 3.660794 4.065407 2.698345 6 7 8 9 10 6 C 0.000000 7 C 1.415300 0.000000 8 C 2.455381 1.422912 0.000000 9 C 2.825424 2.432922 1.380226 0.000000 10 H 3.429727 3.898302 3.399898 2.166282 0.000000 11 H 2.172416 3.427253 3.897083 3.421485 2.487680 12 H 3.436186 2.172433 1.089642 2.148958 4.304632 13 H 3.912981 3.426496 2.152055 1.087769 2.474537 14 C 2.450980 1.458196 2.516723 3.764235 5.334133 15 C 1.443132 2.466295 3.761655 4.253654 4.637005 16 H 2.801974 2.203061 3.423433 4.612136 6.004900 17 H 3.422930 2.190791 2.725375 4.083535 5.922733 18 H 2.180090 2.810732 4.211506 4.920904 5.521914 19 H 2.171056 3.433172 4.613821 4.862518 4.770355 11 12 13 14 15 11 H 0.000000 12 H 4.986633 0.000000 13 H 4.306685 2.491927 0.000000 14 C 4.613052 2.745698 4.656114 0.000000 15 C 2.719175 4.628569 5.339366 2.784696 0.000000 16 H 4.924421 3.687839 5.551861 1.092706 2.687128 17 H 5.544238 2.507819 4.795096 1.092065 3.864614 18 H 3.652866 4.934600 6.000162 2.694073 1.090252 19 H 2.463495 5.561142 5.927601 3.870583 1.087113 16 17 18 19 16 H 0.000000 17 H 1.822555 0.000000 18 H 2.172085 3.750256 0.000000 19 H 3.726074 4.947112 1.771627 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1131320 0.7096640 0.6008186 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7473442271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= 0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 0.000014 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346729629638E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.42D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.025069893 -0.021524304 0.026067931 2 8 0.000038148 0.003958134 0.003510565 3 8 -0.035280588 0.024514699 0.033068012 4 6 -0.002577332 0.003078169 0.000409744 5 6 0.002526369 0.001629079 0.003761785 6 6 -0.002305280 -0.000424766 -0.008046473 7 6 -0.000298778 -0.004343490 -0.008319403 8 6 0.004502146 -0.000010458 0.004316220 9 6 -0.000466534 -0.003441191 0.001708051 10 1 0.000155041 -0.000057815 -0.000013553 11 1 -0.000003067 0.000077831 0.000055722 12 1 0.000269019 -0.000072608 0.000134517 13 1 0.000150301 0.000217346 0.000063303 14 6 0.037533733 -0.012162953 -0.032053967 15 6 0.021076942 0.009110769 -0.022982744 16 1 -0.001535334 0.000718724 0.000778501 17 1 0.001625357 -0.000660674 -0.001805409 18 1 -0.001200595 -0.001041938 0.000842894 19 1 0.000860344 0.000435444 -0.001495696 ------------------------------------------------------------------- Cartesian Forces: Max 0.037533733 RMS 0.012316242 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 = 0.000007777 at pt 29 Maximum DWI gradient std dev = 0.002779365 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.42327 # 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 1.888765 -0.199051 -0.536187 2 8 0 3.205751 -0.634509 -0.137657 3 8 0 1.280495 1.257501 -0.413694 4 6 0 -2.776316 -1.122393 -0.430913 5 6 0 -1.600539 -1.543755 0.159970 6 6 0 -0.649295 -0.595042 0.629188 7 6 0 -0.937354 0.782404 0.496456 8 6 0 -2.152664 1.196066 -0.107972 9 6 0 -3.059063 0.257442 -0.567384 10 1 0 -3.498066 -1.849297 -0.803539 11 1 0 -1.381432 -2.605113 0.260773 12 1 0 -2.356181 2.260378 -0.221379 13 1 0 -3.988632 0.566105 -1.040755 14 6 0 0.178169 1.711157 0.713230 15 6 0 0.692607 -0.998729 1.002706 16 1 0 0.752570 1.614180 1.639738 17 1 0 0.019906 2.754508 0.424965 18 1 0 1.136308 -0.520857 1.877993 19 1 0 0.890088 -2.067522 1.055665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443226 0.000000 3 O 1.583206 2.713394 0.000000 4 C 4.756745 6.009090 4.703394 0.000000 5 C 3.803696 4.900585 4.059124 1.381717 0.000000 6 C 2.820754 3.930774 2.871169 2.434365 1.423055 7 C 3.164894 4.424371 2.443961 2.805361 2.442141 8 C 4.296844 5.662552 3.447292 2.422496 2.807714 9 C 4.968939 6.342565 4.455951 1.415103 2.429125 10 H 5.640278 6.845457 5.713040 1.090029 2.149957 11 H 4.137446 5.008420 4.739256 2.150021 1.088416 12 H 4.916041 6.270763 3.777322 3.415196 3.897160 13 H 5.948432 7.349572 5.351162 2.166251 3.405326 14 C 2.852381 3.923316 1.640392 4.250536 3.750247 15 C 2.106767 2.783698 2.728072 3.755528 2.503153 16 H 3.051785 3.772775 2.150002 4.922344 4.207064 17 H 3.624908 4.685252 2.129193 4.856105 4.601210 18 H 2.549120 2.891082 2.904338 4.582742 3.389432 19 H 2.650006 2.973187 3.656120 4.067641 2.698115 6 7 8 9 10 6 C 0.000000 7 C 1.413491 0.000000 8 C 2.451855 1.418953 0.000000 9 C 2.822321 2.430841 1.383341 0.000000 10 H 3.426567 3.895265 3.401200 2.164912 0.000000 11 H 2.170746 3.424620 3.896118 3.419724 2.486797 12 H 3.433708 2.170890 1.089514 2.150701 4.304910 13 H 3.910006 3.423463 2.153535 1.087866 2.476105 14 C 2.451594 1.467639 2.524376 3.772655 5.337802 15 C 1.450234 2.466881 3.761157 4.256545 4.641953 16 H 2.804835 2.203358 3.416093 4.608760 6.002765 17 H 3.421846 2.193320 2.726321 4.086581 5.922869 18 H 2.180228 2.811976 4.208232 4.918002 5.516592 19 H 2.172505 3.431376 4.611225 4.861640 4.770761 11 12 13 14 15 11 H 0.000000 12 H 4.985540 0.000000 13 H 4.306750 2.491352 0.000000 14 C 4.611643 2.756459 4.663672 0.000000 15 C 2.726274 4.627664 5.342138 2.773432 0.000000 16 H 4.925235 3.680443 5.546395 1.094421 2.690111 17 H 5.542224 2.511517 4.796439 1.093950 3.856566 18 H 3.646715 4.933570 5.997131 2.693805 1.091494 19 H 2.465899 5.558761 5.927300 3.860376 1.088174 16 17 18 19 16 H 0.000000 17 H 1.820115 0.000000 18 H 2.182293 3.753087 0.000000 19 H 3.730279 4.940342 1.768903 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1228991 0.7116330 0.6015718 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0062383458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= 0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 0.000010 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.411125283372E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.99D-08 Max=4.60D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.026343673 -0.022216792 0.027088398 2 8 -0.000320955 0.004599586 0.003650980 3 8 -0.033266877 0.024328837 0.032041691 4 6 -0.002484368 0.002778934 0.000689571 5 6 0.002310411 0.001319848 0.003640239 6 6 -0.001085425 -0.001003942 -0.008421708 7 6 0.000779358 -0.003488143 -0.008750070 8 6 0.004269910 0.000080979 0.004268653 9 6 -0.000399924 -0.003077463 0.001983925 10 1 0.000141670 -0.000058699 0.000007054 11 1 -0.000035428 0.000051714 0.000073535 12 1 0.000256616 -0.000058529 0.000158178 13 1 0.000153813 0.000224102 0.000082850 14 6 0.035641091 -0.011977745 -0.031137733 15 6 0.020459832 0.008954262 -0.023207650 16 1 -0.001434608 0.000710222 0.000502657 17 1 0.001476700 -0.000598376 -0.001653174 18 1 -0.001072682 -0.001005140 0.000602553 19 1 0.000954539 0.000436347 -0.001619948 ------------------------------------------------------------------- Cartesian Forces: Max 0.035641091 RMS 0.012113213 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= -0.0010890023 Current lowest Hessian eigenvalue = 0.0002128585 Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007738 at pt 29 Maximum DWI gradient std dev = 0.002569750 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 2.69255 # 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 1.883540 -0.203407 -0.530853 2 8 0 3.205541 -0.632584 -0.136212 3 8 0 1.268197 1.266781 -0.401646 4 6 0 -2.777564 -1.121037 -0.430472 5 6 0 -1.599396 -1.543157 0.161806 6 6 0 -0.649559 -0.595652 0.624721 7 6 0 -0.936692 0.780754 0.491829 8 6 0 -2.150513 1.196128 -0.105794 9 6 0 -3.059246 0.255956 -0.566280 10 1 0 -3.497270 -1.849652 -0.803403 11 1 0 -1.381755 -2.604896 0.261306 12 1 0 -2.354667 2.260077 -0.220313 13 1 0 -3.987704 0.567494 -1.040157 14 6 0 0.195839 1.705166 0.697552 15 6 0 0.702973 -0.994207 0.990678 16 1 0 0.744506 1.618422 1.642673 17 1 0 0.028426 2.750997 0.415343 18 1 0 1.130338 -0.526732 1.881288 19 1 0 0.896203 -2.064882 1.045370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444860 0.000000 3 O 1.598999 2.726049 0.000000 4 C 4.751632 6.010218 4.697945 0.000000 5 C 3.795464 4.899528 4.054174 1.384579 0.000000 6 C 2.811725 3.929653 2.863542 2.432667 1.419241 7 C 3.157240 4.421544 2.428180 2.802902 2.438987 8 C 4.291033 5.659720 3.432215 2.422367 2.806960 9 C 4.964212 6.342082 4.446980 1.412054 2.428596 10 H 5.633607 6.845004 5.708174 1.089925 2.151162 11 H 4.129990 5.009123 4.738316 2.151436 1.088373 12 H 4.911984 6.268211 3.760939 3.413933 3.896286 13 H 5.943499 7.348474 5.340524 2.165015 3.406403 14 C 2.828421 3.901094 1.596987 4.254526 3.749866 15 C 2.081865 2.768302 2.714795 3.761634 2.507843 16 H 3.056252 3.779967 2.139426 4.920117 4.205048 17 H 3.614587 4.674066 2.099380 4.856092 4.599331 18 H 2.547602 2.896200 2.906455 4.579207 3.382482 19 H 2.631426 2.963217 3.651331 4.070076 2.698313 6 7 8 9 10 6 C 0.000000 7 C 1.412304 0.000000 8 C 2.448876 1.415292 0.000000 9 C 2.819629 2.429041 1.386278 0.000000 10 H 3.423670 3.892715 3.402528 2.163719 0.000000 11 H 2.169157 3.422550 3.895323 3.418091 2.485841 12 H 3.431715 2.169377 1.089395 2.152354 4.305278 13 H 3.907422 3.420692 2.154875 1.087957 2.477736 14 C 2.452298 1.476308 2.531769 3.780617 5.341223 15 C 1.456747 2.467355 3.760612 4.259262 4.646779 16 H 2.807449 2.202852 3.408315 4.604815 6.000292 17 H 3.421047 2.195258 2.727082 4.089319 5.922994 18 H 2.179850 2.812958 4.204846 4.914855 5.511121 19 H 2.173697 3.429804 4.608888 4.860995 4.771467 11 12 13 14 15 11 H 0.000000 12 H 4.984625 0.000000 13 H 4.306836 2.490741 0.000000 14 C 4.610396 2.766855 4.670757 0.000000 15 C 2.733568 4.626665 5.344684 2.762195 0.000000 16 H 4.926010 3.672508 5.540383 1.096272 2.693076 17 H 5.540571 2.514795 4.797444 1.096099 3.848711 18 H 3.640566 4.932373 5.993875 2.693675 1.092868 19 H 2.468899 5.556562 5.927173 3.850292 1.089345 16 17 18 19 16 H 0.000000 17 H 1.817096 0.000000 18 H 2.192599 3.755891 0.000000 19 H 3.734503 4.933828 1.766206 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1327886 0.7136941 0.6023377 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2779174010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= 0.000035 -0.000018 -0.000118 Rot= 1.000000 -0.000005 0.000004 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.472348397959E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.91D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.026972236 -0.022250065 0.027336006 2 8 -0.000784213 0.005265898 0.003726024 3 8 -0.029044049 0.022833985 0.029058704 4 6 -0.002272474 0.002370988 0.001022274 5 6 0.002021410 0.000942875 0.003365231 6 6 0.000231500 -0.001401983 -0.008668733 7 6 0.001862462 -0.002708002 -0.008953658 8 6 0.003918254 0.000147749 0.004042445 9 6 -0.000298320 -0.002556936 0.002255649 10 1 0.000116786 -0.000053579 0.000039491 11 1 -0.000068049 0.000023177 0.000099946 12 1 0.000234790 -0.000042855 0.000188370 13 1 0.000148211 0.000222333 0.000112889 14 6 0.031627447 -0.010856078 -0.028311831 15 6 0.019178269 0.008419182 -0.022767638 16 1 -0.001265916 0.000661509 0.000242431 17 1 0.001245506 -0.000493207 -0.001432819 18 1 -0.000893736 -0.000939413 0.000337103 19 1 0.001014357 0.000414422 -0.001691884 ------------------------------------------------------------------- Cartesian Forces: Max 0.031627447 RMS 0.011355409 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 = 0.000007641 at pt 29 Maximum DWI gradient std dev = 0.002596552 at pt 36 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.96179 # 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 1.877680 -0.208185 -0.524974 2 8 0 3.205090 -0.630156 -0.134584 3 8 0 1.256834 1.276168 -0.389978 4 6 0 -2.778796 -1.119789 -0.429776 5 6 0 -1.598307 -1.542723 0.163644 6 6 0 -0.649084 -0.596510 0.619651 7 6 0 -0.935356 0.779345 0.486646 8 6 0 -2.148361 1.196226 -0.103558 9 6 0 -3.059382 0.254641 -0.564901 10 1 0 -3.496597 -1.849988 -0.802981 11 1 0 -1.382327 -2.604852 0.262109 12 1 0 -2.353165 2.259851 -0.218898 13 1 0 -3.986750 0.568993 -1.039248 14 6 0 0.212564 1.699443 0.682327 15 6 0 0.713564 -0.989606 0.977773 16 1 0 0.736832 1.622697 1.644243 17 1 0 0.036042 2.747938 0.406397 18 1 0 1.125058 -0.532741 1.883109 19 1 0 0.903245 -2.062182 1.033655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446541 0.000000 3 O 1.614614 2.737700 0.000000 4 C 4.745825 6.011137 4.693454 0.000000 5 C 3.786512 4.898402 4.050244 1.387291 0.000000 6 C 2.800981 3.927424 2.856360 2.431213 1.415729 7 C 3.148295 4.417682 2.412675 2.800859 2.436357 8 C 4.284737 5.656508 3.418155 2.422353 2.806386 9 C 4.958869 6.341265 4.438900 1.409271 2.428175 10 H 5.626336 6.844513 5.704255 1.089821 2.152273 11 H 4.122033 5.010109 4.738429 2.152729 1.088329 12 H 4.907640 6.265257 3.745529 3.412858 3.895602 13 H 5.938015 7.347036 5.330743 2.163930 3.407485 14 C 2.805215 3.879380 1.555474 4.258295 3.749656 15 C 2.055246 2.752135 2.701780 3.767588 2.512666 16 H 3.059276 3.785746 2.128037 4.917563 4.202967 17 H 3.605239 4.663373 2.071389 4.856111 4.597804 18 H 2.543745 2.899502 2.907996 4.575384 3.375402 19 H 2.610776 2.951944 3.646414 4.072734 2.698984 6 7 8 9 10 6 C 0.000000 7 C 1.411601 0.000000 8 C 2.446378 1.411918 0.000000 9 C 2.817296 2.427458 1.389021 0.000000 10 H 3.421026 3.890563 3.403873 2.162706 0.000000 11 H 2.167700 3.420963 3.894704 3.416600 2.484829 12 H 3.430138 2.167919 1.089286 2.153910 4.305736 13 H 3.905171 3.418130 2.156064 1.088042 2.479423 14 C 2.453112 1.484112 2.538663 3.787962 5.344386 15 C 1.462732 2.467656 3.760020 4.261820 4.651537 16 H 2.809880 2.201700 3.400151 4.600341 5.997530 17 H 3.420556 2.196682 2.727542 4.091650 5.923095 18 H 2.178984 2.813713 4.201362 4.911441 5.505444 19 H 2.174699 3.428402 4.606818 4.860602 4.772511 11 12 13 14 15 11 H 0.000000 12 H 4.983897 0.000000 13 H 4.306953 2.490096 0.000000 14 C 4.609470 2.776549 4.677176 0.000000 15 C 2.741159 4.625561 5.347013 2.751231 0.000000 16 H 4.926794 3.664060 5.533864 1.098194 2.696080 17 H 5.539400 2.517446 4.797974 1.098472 3.841190 18 H 3.634317 4.931027 5.990373 2.693913 1.094388 19 H 2.472572 5.554553 5.927230 3.840611 1.090651 16 17 18 19 16 H 0.000000 17 H 1.813708 0.000000 18 H 2.203109 3.758921 0.000000 19 H 3.738829 4.927753 1.763508 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1428679 0.7158851 0.6031280 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5627887767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= 0.000043 -0.000013 -0.000144 Rot= 1.000000 -0.000011 -0.000002 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527506811945E-01 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.52D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.86D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.40D-09 Max=7.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.026859626 -0.021700026 0.026677785 2 8 -0.001311741 0.005930816 0.003766174 3 8 -0.022772763 0.020151344 0.024201074 4 6 -0.001964818 0.001902314 0.001396351 5 6 0.001706165 0.000536345 0.002957076 6 6 0.001515757 -0.001600941 -0.008817146 7 6 0.002802004 -0.002083960 -0.008918890 8 6 0.003479033 0.000179869 0.003655466 9 6 -0.000174168 -0.001942107 0.002510120 10 1 0.000080705 -0.000042223 0.000085602 11 1 -0.000096922 -0.000004938 0.000134278 12 1 0.000204571 -0.000027186 0.000225097 13 1 0.000132246 0.000211305 0.000153986 14 6 0.025704957 -0.008754677 -0.023641979 15 6 0.017323103 0.007505139 -0.021648884 16 1 -0.001054789 0.000582168 0.000042390 17 1 0.000946209 -0.000350518 -0.001157058 18 1 -0.000685810 -0.000858441 0.000077432 19 1 0.001025887 0.000365717 -0.001698873 ------------------------------------------------------------------- Cartesian Forces: Max 0.026859626 RMS 0.010111258 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 = 0.000007340 at pt 29 Maximum DWI gradient std dev = 0.002960390 at pt 36 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 3.23095 # 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 1.870907 -0.213607 -0.518347 2 8 0 3.204284 -0.626959 -0.132645 3 8 0 1.247086 1.285605 -0.379112 4 6 0 -2.780012 -1.118650 -0.428688 5 6 0 -1.597236 -1.542490 0.165487 6 6 0 -0.647683 -0.597596 0.613605 7 6 0 -0.933214 0.778060 0.480652 8 6 0 -2.146153 1.196350 -0.101241 9 6 0 -3.059454 0.253526 -0.563111 10 1 0 -3.496142 -1.850264 -0.802038 11 1 0 -1.383205 -2.605019 0.263363 12 1 0 -2.351671 2.259705 -0.216906 13 1 0 -3.985806 0.570628 -1.037793 14 6 0 0.227717 1.694429 0.668103 15 6 0 0.724597 -0.984940 0.963568 16 1 0 0.729530 1.627022 1.644722 17 1 0 0.042391 2.745589 0.398274 18 1 0 1.120567 -0.539143 1.883276 19 1 0 0.911389 -2.059499 1.020088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.448282 0.000000 3 O 1.629778 2.747594 0.000000 4 C 4.739007 6.011755 4.690460 0.000000 5 C 3.776451 4.897109 4.047824 1.389835 0.000000 6 C 2.787842 3.923698 2.849927 2.429958 1.412546 7 C 3.137594 4.412380 2.398021 2.799119 2.434175 8 C 4.277701 5.652665 3.405767 2.422441 2.806011 9 C 4.952644 6.339951 4.432305 1.406778 2.427882 10 H 5.618215 6.843995 5.701820 1.089721 2.153293 11 H 4.113292 5.011447 4.740059 2.153903 1.088282 12 H 4.902887 6.261674 3.731786 3.411980 3.895135 13 H 5.931774 7.345128 5.322425 2.163009 3.408580 14 C 2.783584 3.858755 1.517534 4.261783 3.749763 15 C 2.026093 2.734718 2.689082 3.773398 2.517679 16 H 3.060968 3.789970 2.116680 4.914735 4.200926 17 H 3.597291 4.653334 2.046257 4.856147 4.596759 18 H 2.537081 2.900608 2.909315 4.571161 3.368080 19 H 2.587427 2.939104 3.641453 4.075609 2.700156 6 7 8 9 10 6 C 0.000000 7 C 1.411252 0.000000 8 C 2.444312 1.408825 0.000000 9 C 2.815264 2.426000 1.391531 0.000000 10 H 3.418616 3.888699 3.405208 2.161878 0.000000 11 H 2.166428 3.419785 3.894282 3.415282 2.483794 12 H 3.428920 2.166536 1.089192 2.155358 4.306279 13 H 3.903195 3.415703 2.157077 1.088120 2.481143 14 C 2.454114 1.490849 2.544648 3.794415 5.347269 15 C 1.468217 2.467734 3.759395 4.264222 4.656263 16 H 2.812266 2.200116 3.391669 4.595369 5.994535 17 H 3.420447 2.197672 2.727524 4.093419 5.923160 18 H 2.177657 2.814319 4.197821 4.907720 5.499450 19 H 2.175568 3.427140 4.605051 4.860474 4.773914 11 12 13 14 15 11 H 0.000000 12 H 4.983385 0.000000 13 H 4.307119 2.489424 0.000000 14 C 4.609137 2.784963 4.682605 0.000000 15 C 2.749141 4.624355 5.349125 2.741023 0.000000 16 H 4.927674 3.655098 5.526866 1.100066 2.699322 17 H 5.538911 2.519139 4.797824 1.100950 3.834293 18 H 3.627787 4.929579 5.986592 2.694934 1.096079 19 H 2.476972 5.552768 5.927476 3.831877 1.092137 16 17 18 19 16 H 0.000000 17 H 1.810245 0.000000 18 H 2.214066 3.762600 0.000000 19 H 3.743484 4.922467 1.760776 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1531419 0.7182528 0.6039525 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8583086372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= 0.000047 -0.000007 -0.000163 Rot= 1.000000 -0.000020 -0.000011 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574306504477E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.78D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.025849005 -0.020580954 0.024895054 2 8 -0.001850253 0.006558251 0.003803556 3 8 -0.014954411 0.016549600 0.017897670 4 6 -0.001587261 0.001415865 0.001797586 5 6 0.001409156 0.000137198 0.002426475 6 6 0.002643004 -0.001612078 -0.008867581 7 6 0.003473836 -0.001634376 -0.008613387 8 6 0.002969603 0.000171802 0.003120080 9 6 -0.000047033 -0.001299048 0.002727200 10 1 0.000033586 -0.000025231 0.000148097 11 1 -0.000117607 -0.000029855 0.000173878 12 1 0.000166350 -0.000012880 0.000266522 13 1 0.000103875 0.000189675 0.000206365 14 6 0.018407429 -0.005822243 -0.017530557 15 6 0.014919764 0.006185205 -0.019762933 16 1 -0.000827846 0.000484396 -0.000069394 17 1 0.000606096 -0.000185349 -0.000845851 18 1 -0.000472259 -0.000774878 -0.000146717 19 1 0.000972976 0.000284899 -0.001626063 ------------------------------------------------------------------- Cartesian Forces: Max 0.025849005 RMS 0.008531742 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 = 0.000006463 at pt 29 Maximum DWI gradient std dev = 0.003690030 at pt 36 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 = 0.26895 NET REACTION COORDINATE UP TO THIS POINT = 3.49990 # 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 1.862916 -0.219940 -0.510837 2 8 0 3.202948 -0.622577 -0.130181 3 8 0 1.240116 1.294946 -0.369756 4 6 0 -2.781195 -1.117632 -0.426978 5 6 0 -1.596129 -1.542524 0.167287 6 6 0 -0.645079 -0.598901 0.606048 7 6 0 -0.930098 0.776782 0.473541 8 6 0 -2.143854 1.196481 -0.098858 9 6 0 -3.059447 0.252666 -0.560710 10 1 0 -3.496106 -1.850416 -0.800118 11 1 0 -1.384450 -2.605456 0.265336 12 1 0 -2.350229 2.259654 -0.213989 13 1 0 -3.984989 0.572395 -1.035379 14 6 0 0.240237 1.690855 0.655819 15 6 0 0.736128 -0.980413 0.947756 16 1 0 0.722579 1.631431 1.644515 17 1 0 0.046864 2.744348 0.391313 18 1 0 1.117027 -0.546336 1.881560 19 1 0 0.920635 -2.057106 1.004306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.450069 0.000000 3 O 1.643978 2.754451 0.000000 4 C 4.730819 6.011916 4.689856 0.000000 5 C 3.764846 4.895501 4.047708 1.392144 0.000000 6 C 2.771476 3.917895 2.844787 2.428830 1.409763 7 C 3.124641 4.405083 2.385262 2.797553 2.432400 8 C 4.269681 5.647853 3.396224 2.422599 2.805883 9 C 4.945250 6.337902 4.428212 1.404644 2.427753 10 H 5.609033 6.843517 5.701782 1.089635 2.154201 11 H 4.103475 5.013228 4.743925 2.154951 1.088231 12 H 4.897662 6.257160 3.720954 3.411328 3.894944 13 H 5.924604 7.342600 5.316659 2.162282 3.409683 14 C 2.765015 3.840236 1.486037 4.264868 3.750419 15 C 1.993856 2.715731 2.677145 3.778926 2.522801 16 H 3.061615 3.792404 2.106741 4.911707 4.199119 17 H 3.591507 4.644244 2.025794 4.856172 4.596399 18 H 2.527142 2.898962 2.910996 4.566383 3.360407 19 H 2.561001 2.924703 3.636808 4.078570 2.701758 6 7 8 9 10 6 C 0.000000 7 C 1.411133 0.000000 8 C 2.442665 1.406055 0.000000 9 C 2.813479 2.424563 1.393702 0.000000 10 H 3.416424 3.887001 3.406454 2.161235 0.000000 11 H 2.165414 3.418965 3.894105 3.414209 2.482815 12 H 3.428021 2.165266 1.089120 2.156666 4.306884 13 H 3.901438 3.413352 2.157854 1.088193 2.482814 14 C 2.455451 1.496141 2.549085 3.799506 5.349823 15 C 1.473108 2.467574 3.758798 4.266421 4.660877 16 H 2.814833 2.198396 3.383042 4.589961 5.991394 17 H 3.420849 2.198302 2.726794 4.094386 5.923175 18 H 2.175939 2.814938 4.194378 4.903674 5.492997 19 H 2.176335 3.426054 4.603683 4.860594 4.775591 11 12 13 14 15 11 H 0.000000 12 H 4.983148 0.000000 13 H 4.307365 2.488768 0.000000 14 C 4.609812 2.791167 4.686538 0.000000 15 C 2.757410 4.623125 5.350979 2.732546 0.000000 16 H 4.928785 3.645662 5.519474 1.101683 2.703218 17 H 5.539398 2.519399 4.796735 1.103270 3.828649 18 H 3.620710 4.928160 5.982529 2.697448 1.097951 19 H 2.481971 5.551325 5.927878 3.825127 1.093851 16 17 18 19 16 H 0.000000 17 H 1.807122 0.000000 18 H 2.225859 3.767584 0.000000 19 H 3.748920 4.918658 1.758002 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1634021 0.7208332 0.6048095 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1544791211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= 0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 -0.000023 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611720847715E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=8.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=5.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.56D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.10D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.023742182 -0.018826799 0.021719481 2 8 -0.002319081 0.007090208 0.003867785 3 8 -0.006809426 0.012596142 0.011280925 4 6 -0.001183783 0.000957600 0.002196289 5 6 0.001175862 -0.000211012 0.001783958 6 6 0.003452054 -0.001466731 -0.008771320 7 6 0.003787436 -0.001319153 -0.008002782 8 6 0.002412910 0.000127162 0.002461730 9 6 0.000049163 -0.000713793 0.002876152 10 1 -0.000023394 -0.000005171 0.000228733 11 1 -0.000124735 -0.000048353 0.000211166 12 1 0.000121067 -0.000001592 0.000305992 13 1 0.000060966 0.000156090 0.000268390 14 6 0.010947432 -0.002584917 -0.011061568 15 6 0.011975443 0.004427529 -0.016975573 16 1 -0.000613843 0.000384835 -0.000092074 17 1 0.000278323 -0.000028865 -0.000539326 18 1 -0.000283237 -0.000700455 -0.000300080 19 1 0.000839026 0.000167276 -0.001457879 ------------------------------------------------------------------- Cartesian Forces: Max 0.023742182 RMS 0.006883947 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 = 0.000004927 at pt 33 Maximum DWI gradient std dev = 0.004424921 at pt 36 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 = 0.26850 NET REACTION COORDINATE UP TO THIS POINT = 3.76841 # 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 1.853666 -0.227282 -0.502723 2 8 0 3.200899 -0.616517 -0.126912 3 8 0 1.237355 1.303907 -0.362665 4 6 0 -2.782308 -1.116783 -0.424347 5 6 0 -1.594905 -1.542906 0.168857 6 6 0 -0.641065 -0.600372 0.596494 7 6 0 -0.925913 0.775448 0.465159 8 6 0 -2.141493 1.196592 -0.096538 9 6 0 -3.059374 0.252115 -0.557483 10 1 0 -3.496851 -1.850356 -0.796460 11 1 0 -1.386040 -2.606213 0.268285 12 1 0 -2.348983 2.259706 -0.209780 13 1 0 -3.984584 0.574168 -1.031390 14 6 0 0.248937 1.689561 0.646525 15 6 0 0.747586 -0.976706 0.930831 16 1 0 0.716008 1.635955 1.644112 17 1 0 0.048829 2.744622 0.385930 18 1 0 1.114536 -0.554796 1.878008 19 1 0 0.930269 -2.055697 0.986700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.451818 0.000000 3 O 1.656501 2.756649 0.000000 4 C 4.721187 6.011448 4.692679 0.000000 5 C 3.751603 4.893406 4.050748 1.394058 0.000000 6 C 2.751573 3.909509 2.841606 2.427698 1.407500 7 C 3.109392 4.395304 2.375771 2.796061 2.431072 8 C 4.260715 5.641759 3.391011 2.422768 2.806072 9 C 4.936677 6.334898 4.427878 1.402987 2.427826 10 H 5.598989 6.843283 5.705283 1.089573 2.154939 11 H 4.092610 5.015484 4.750719 2.155854 1.088178 12 H 4.892155 6.251457 3.714666 3.410937 3.895107 13 H 5.916669 7.339413 5.314919 2.161778 3.410742 14 C 2.751402 3.824956 1.464297 4.267409 3.751902 15 C 1.959624 2.695794 2.667246 3.783686 2.527539 16 H 3.061833 3.792735 2.099813 4.908594 4.197839 17 H 3.588782 4.636358 2.012126 4.856164 4.596942 18 H 2.514251 2.894205 2.913842 4.560928 3.352407 19 H 2.532616 2.909834 3.633460 4.081157 2.703392 6 7 8 9 10 6 C 0.000000 7 C 1.411123 0.000000 8 C 2.441445 1.403745 0.000000 9 C 2.811871 2.423083 1.395354 0.000000 10 H 3.414425 3.885389 3.407459 2.160759 0.000000 11 H 2.164742 3.418494 3.894243 3.413499 2.482041 12 H 3.427406 2.164185 1.089077 2.157771 4.307482 13 H 3.899830 3.411106 2.158321 1.088265 2.484228 14 C 2.457315 1.499590 2.551336 3.802737 5.352023 15 C 1.477078 2.467284 3.758389 4.268258 4.664981 16 H 2.817855 2.196886 3.374642 4.584271 5.988233 17 H 3.421882 2.198646 2.725194 4.094331 5.923151 18 H 2.174049 2.815870 4.191410 4.899413 5.485996 19 H 2.176999 3.425317 4.602881 4.860838 4.777156 11 12 13 14 15 11 H 0.000000 12 H 4.983269 0.000000 13 H 4.307715 2.488228 0.000000 14 C 4.611929 2.794192 4.688519 0.000000 15 C 2.765252 4.622131 5.352472 2.727354 0.000000 16 H 4.930263 3.635952 5.511921 1.102818 2.708461 17 H 5.541130 2.517839 4.794590 1.105037 3.825370 18 H 3.612811 4.927093 5.978310 2.702397 1.099911 19 H 2.486860 5.550474 5.928293 3.821897 1.095773 16 17 18 19 16 H 0.000000 17 H 1.804797 0.000000 18 H 2.238955 3.774677 0.000000 19 H 3.755848 4.917411 1.755303 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1729936 0.7235877 0.6056639 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4290831620 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= 0.000014 -0.000009 -0.000133 Rot= 1.000000 -0.000053 -0.000039 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640574929590E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.58D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.020484086 -0.016369510 0.017118198 2 8 -0.002607637 0.007446610 0.003963534 3 8 -0.000296708 0.009149434 0.006166941 4 6 -0.000840730 0.000578008 0.002527661 5 6 0.001035324 -0.000457378 0.001068547 6 6 0.003738794 -0.001222061 -0.008409991 7 6 0.003729082 -0.001054079 -0.007126181 8 6 0.001874142 0.000066268 0.001757518 9 6 0.000067234 -0.000293880 0.002926409 10 1 -0.000084818 0.000012145 0.000321430 11 1 -0.000113558 -0.000056972 0.000229790 12 1 0.000073850 0.000004279 0.000328234 13 1 0.000005375 0.000112584 0.000333285 14 6 0.005197127 0.000014584 -0.005982509 15 6 0.008640327 0.002310843 -0.013312639 16 1 -0.000442270 0.000303818 -0.000063830 17 1 0.000041440 0.000077568 -0.000304794 18 1 -0.000156515 -0.000642703 -0.000345613 19 1 0.000623627 0.000020441 -0.001195989 ------------------------------------------------------------------- Cartesian Forces: Max 0.020484086 RMS 0.005430106 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 = 0.000002997 at pt 33 Maximum DWI gradient std dev = 0.004157932 at pt 35 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 = 0.26810 NET REACTION COORDINATE UP TO THIS POINT = 4.03650 # 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 1.843667 -0.235307 -0.494946 2 8 0 3.198084 -0.608404 -0.122574 3 8 0 1.239317 1.312336 -0.357655 4 6 0 -2.783376 -1.116152 -0.420564 5 6 0 -1.593484 -1.543673 0.169855 6 6 0 -0.635882 -0.601907 0.584927 7 6 0 -0.920776 0.774109 0.455650 8 6 0 -2.139138 1.196658 -0.094505 9 6 0 -3.059334 0.251842 -0.553300 10 1 0 -3.498837 -1.850057 -0.790173 11 1 0 -1.387759 -2.607273 0.272110 12 1 0 -2.348119 2.259834 -0.204243 13 1 0 -3.985043 0.575698 -1.025165 14 6 0 0.253905 1.690697 0.640135 15 6 0 0.757617 -0.975006 0.914524 16 1 0 0.709768 1.640688 1.643784 17 1 0 0.048479 2.746377 0.381888 18 1 0 1.112679 -0.564963 1.873490 19 1 0 0.938586 -2.056349 0.968903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.453378 0.000000 3 O 1.667119 2.753412 0.000000 4 C 4.710727 6.010363 4.699316 0.000000 5 C 3.737351 4.890743 4.057070 1.395425 0.000000 6 C 2.729228 3.898705 2.840627 2.426353 1.405777 7 C 3.092684 4.383001 2.370054 2.794658 2.430294 8 C 4.251307 5.634268 3.390662 2.422901 2.806606 9 C 4.927488 6.330943 4.431853 1.401850 2.428075 10 H 5.589001 6.843694 5.712959 1.089546 2.155434 11 H 4.081264 5.018089 4.760406 2.156614 1.088129 12 H 4.886850 6.244504 3.713621 3.410796 3.895650 13 H 5.908699 7.335809 5.318096 2.161459 3.411651 14 C 2.743217 3.812582 1.452508 4.269492 3.754352 15 C 1.926983 2.676910 2.661279 3.786953 2.530927 16 H 3.062555 3.790798 2.096186 4.905482 4.197331 17 H 3.589147 4.629152 2.005366 4.856178 4.598427 18 H 2.500501 2.887052 2.918613 4.554749 3.344184 19 H 2.505638 2.897102 3.632938 4.082596 2.704199 6 7 8 9 10 6 C 0.000000 7 C 1.411134 0.000000 8 C 2.440541 1.402007 0.000000 9 C 2.810262 2.421605 1.396399 0.000000 10 H 3.412519 3.883905 3.408109 2.160382 0.000000 11 H 2.164409 3.418407 3.894723 3.413211 2.481627 12 H 3.426968 2.163364 1.089064 2.158634 4.307978 13 H 3.898208 3.409092 2.158491 1.088336 2.485137 14 C 2.459838 1.501348 2.551554 3.804228 5.354045 15 C 1.479756 2.467179 3.758384 4.269518 4.667881 16 H 2.821557 2.195745 3.366761 4.578450 5.985132 17 H 3.423534 2.198804 2.722912 4.093383 5.923207 18 H 2.172379 2.817504 4.189347 4.895118 5.478380 19 H 2.177565 3.425223 4.602747 4.860887 4.777827 11 12 13 14 15 11 H 0.000000 12 H 4.983767 0.000000 13 H 4.308145 2.487920 0.000000 14 C 4.615523 2.794176 4.688830 0.000000 15 C 2.771215 4.621842 5.353495 2.726717 0.000000 16 H 4.932168 3.626186 5.504430 1.103459 2.715872 17 H 5.544042 2.514748 4.791758 1.106052 3.825607 18 H 3.603837 4.926823 5.974118 2.710473 1.101735 19 H 2.490165 5.550508 5.928415 3.823249 1.097730 16 17 18 19 16 H 0.000000 17 H 1.803395 0.000000 18 H 2.253885 3.784491 0.000000 19 H 3.765090 4.919660 1.752946 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1810601 0.7263795 0.6064494 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6588155666 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000043 -0.000033 -0.000058 Rot= 1.000000 -0.000065 -0.000055 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662800820293E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.35D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.016448440 -0.013349749 0.011749257 2 8 -0.002638054 0.007572636 0.004033841 3 8 0.003395437 0.006703220 0.003569409 4 6 -0.000665216 0.000300853 0.002707451 5 6 0.000944383 -0.000577489 0.000362237 6 6 0.003410303 -0.000960932 -0.007643294 7 6 0.003402666 -0.000780756 -0.006150217 8 6 0.001445905 0.000016943 0.001120647 9 6 -0.000019957 -0.000093017 0.002885258 10 1 -0.000140379 0.000021085 0.000405451 11 1 -0.000085617 -0.000055146 0.000210209 12 1 0.000035982 0.000003191 0.000314780 13 1 -0.000052390 0.000068642 0.000389869 14 6 0.002197780 0.001308526 -0.003284017 15 6 0.005349765 0.000173005 -0.009268466 16 1 -0.000327849 0.000250940 -0.000039842 17 1 -0.000059429 0.000117717 -0.000192187 18 1 -0.000112259 -0.000597481 -0.000285118 19 1 0.000367370 -0.000122188 -0.000885269 ------------------------------------------------------------------- Cartesian Forces: Max 0.016448440 RMS 0.004214572 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 = 0.000001736 at pt 33 Maximum DWI gradient std dev = 0.003465158 at pt 36 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 = 0.26821 NET REACTION COORDINATE UP TO THIS POINT = 4.30471 # 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 1.833668 -0.243453 -0.488595 2 8 0 3.194617 -0.597951 -0.116965 3 8 0 1.245302 1.320361 -0.353433 4 6 0 -2.784637 -1.115769 -0.415549 5 6 0 -1.591872 -1.544793 0.169915 6 6 0 -0.630253 -0.603450 0.571887 7 6 0 -0.914895 0.772881 0.445169 8 6 0 -2.136765 1.196674 -0.092954 9 6 0 -3.059538 0.251700 -0.548040 10 1 0 -3.502506 -1.849603 -0.780611 11 1 0 -1.389271 -2.608563 0.276093 12 1 0 -2.347645 2.259961 -0.197905 13 1 0 -3.986822 0.576823 -1.016092 14 6 0 0.256811 1.693428 0.635153 15 6 0 0.764892 -0.976387 0.900752 16 1 0 0.703598 1.645832 1.643397 17 1 0 0.047076 2.749017 0.377895 18 1 0 1.110432 -0.577187 1.869400 19 1 0 0.943802 -2.059942 0.952755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.454634 0.000000 3 O 1.676292 2.745117 0.000000 4 C 4.700533 6.009057 4.709458 0.000000 5 C 3.723097 4.887667 4.066025 1.396251 0.000000 6 C 2.706497 3.886409 2.841650 2.424638 1.404429 7 C 3.075622 4.368440 2.367267 2.793522 2.430160 8 C 4.242032 5.625379 3.394337 2.423055 2.807427 9 C 4.918554 6.326309 4.439769 1.401105 2.428351 10 H 5.580300 6.845329 5.724756 1.089550 2.155674 11 H 4.070114 5.020865 4.772182 2.157278 1.088084 12 H 4.882106 6.236256 3.717029 3.410848 3.896491 13 H 5.901628 7.332230 5.326076 2.161196 3.412279 14 C 2.738758 3.800895 1.446927 4.271530 3.757679 15 C 1.899937 2.661301 2.660606 3.788302 2.532103 16 H 3.064612 3.786636 2.094447 4.902395 4.197668 17 H 3.591322 4.621050 2.002909 4.856410 4.600676 18 H 2.488893 2.879220 2.925725 4.547814 3.335709 19 H 2.483744 2.889271 3.636410 4.082275 2.703305 6 7 8 9 10 6 C 0.000000 7 C 1.411158 0.000000 8 C 2.439680 1.400765 0.000000 9 C 2.808370 2.420245 1.396992 0.000000 10 H 3.410570 3.882743 3.408507 2.160043 0.000000 11 H 2.164274 3.418740 3.895481 3.413223 2.481614 12 H 3.426535 2.162805 1.089066 2.159282 4.308337 13 H 3.896316 3.407412 2.158497 1.088409 2.485468 14 C 2.463034 1.502131 2.550708 3.804825 5.356298 15 C 1.481102 2.467626 3.758890 4.270065 4.669066 16 H 2.826050 2.194838 3.359214 4.572438 5.982072 17 H 3.425704 2.198870 2.720410 4.092065 5.923595 18 H 2.171223 2.820118 4.188281 4.890778 5.469990 19 H 2.178090 3.425972 4.603145 4.860329 4.776867 11 12 13 14 15 11 H 0.000000 12 H 4.984545 0.000000 13 H 4.308561 2.487828 0.000000 14 C 4.620134 2.792515 4.688480 0.000000 15 C 2.773917 4.622649 5.354021 2.730678 0.000000 16 H 4.934521 3.616300 5.496881 1.103829 2.726043 17 H 5.547714 2.511058 4.788942 1.106544 3.829788 18 H 3.593554 4.927621 5.969908 2.721714 1.103194 19 H 2.490398 5.551505 5.927895 3.828918 1.099457 16 17 18 19 16 H 0.000000 17 H 1.802646 0.000000 18 H 2.271212 3.797229 0.000000 19 H 3.777227 4.925512 1.751162 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1872519 0.7290484 0.6071009 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8357108359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000126 -0.000079 0.000036 Rot= 1.000000 -0.000063 -0.000070 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680068960394E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.02D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.012321609 -0.010185268 0.006799686 2 8 -0.002424255 0.007464758 0.003981936 3 8 0.004903614 0.004974482 0.002728133 4 6 -0.000702490 0.000107520 0.002693386 5 6 0.000791541 -0.000597365 -0.000243445 6 6 0.002636972 -0.000758245 -0.006450664 7 6 0.002947381 -0.000532375 -0.005230932 8 6 0.001156187 -0.000016065 0.000600731 9 6 -0.000194976 -0.000045286 0.002799419 10 1 -0.000181319 0.000023237 0.000454275 11 1 -0.000051631 -0.000047802 0.000147151 12 1 0.000017988 -0.000002585 0.000259280 13 1 -0.000099385 0.000036701 0.000429637 14 6 0.001183260 0.001511767 -0.002292970 15 6 0.002640755 -0.001489019 -0.005680947 16 1 -0.000257979 0.000214145 -0.000038507 17 1 -0.000057919 0.000108651 -0.000178225 18 1 -0.000123698 -0.000548523 -0.000180634 19 1 0.000137565 -0.000218729 -0.000597311 ------------------------------------------------------------------- Cartesian Forces: Max 0.012321609 RMS 0.003220565 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 = 0.000001001 at pt 33 Maximum DWI gradient std dev = 0.003492735 at pt 36 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 = 0.26825 NET REACTION COORDINATE UP TO THIS POINT = 4.57296 # 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 1.824424 -0.251117 -0.484326 2 8 0 3.190804 -0.585109 -0.110102 3 8 0 1.254411 1.327833 -0.348890 4 6 0 -2.786537 -1.115644 -0.409441 5 6 0 -1.590332 -1.546192 0.168788 6 6 0 -0.625111 -0.605044 0.558486 7 6 0 -0.908558 0.771802 0.433928 8 6 0 -2.134312 1.196624 -0.092076 9 6 0 -3.060274 0.251562 -0.541597 10 1 0 -3.508152 -1.849083 -0.767908 11 1 0 -1.390341 -2.610014 0.278957 12 1 0 -2.347242 2.260001 -0.191911 13 1 0 -3.990231 0.577633 -1.003831 14 6 0 0.259254 1.696619 0.630206 15 6 0 0.768797 -0.981057 0.890491 16 1 0 0.697309 1.651345 1.642696 17 1 0 0.046036 2.751719 0.372546 18 1 0 1.106986 -0.591221 1.866617 19 1 0 0.945094 -2.066478 0.939313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.455537 0.000000 3 O 1.684144 2.732395 0.000000 4 C 4.691905 6.008300 4.722659 0.000000 5 C 3.710032 4.884744 4.076834 1.396648 0.000000 6 C 2.685693 3.874096 2.844635 2.422675 1.403308 7 C 3.059207 4.352235 2.366519 2.792941 2.430681 8 C 4.233369 5.615315 3.400973 2.423365 2.808381 9 C 4.910829 6.321565 4.451068 1.400589 2.428435 10 H 5.574072 6.848821 5.740242 1.089569 2.155731 11 H 4.059767 5.023793 4.784929 2.157868 1.088049 12 H 4.877912 6.226661 3.723640 3.411052 3.897451 13 H 5.896349 7.329256 5.338354 2.160872 3.412504 14 C 2.735986 3.787919 1.443943 4.273936 3.761609 15 C 1.880766 2.650298 2.665118 3.787919 2.530952 16 H 3.068220 3.780416 2.093189 4.899456 4.198803 17 H 3.593594 4.610524 2.002022 4.857104 4.603396 18 H 2.481394 2.872238 2.934786 4.540372 3.327179 19 H 2.468907 2.887722 3.643692 4.080232 2.700517 6 7 8 9 10 6 C 0.000000 7 C 1.411227 0.000000 8 C 2.438632 1.399866 0.000000 9 C 2.806060 2.419128 1.397361 0.000000 10 H 3.408647 3.882181 3.408888 2.159751 0.000000 11 H 2.164167 3.419475 3.896364 3.413298 2.481948 12 H 3.425976 2.162458 1.089072 2.159750 4.308603 13 H 3.894046 3.406106 2.158445 1.088486 2.485359 14 C 2.466759 1.502531 2.549675 3.805335 5.359111 15 C 1.481416 2.468700 3.759757 4.269895 4.668623 16 H 2.831183 2.193975 3.351758 4.566175 5.979123 17 H 3.428246 2.198884 2.718108 4.090917 5.924548 18 H 2.170613 2.823623 4.187945 4.886291 5.460992 19 H 2.178615 3.427430 4.603732 4.858949 4.774229 11 12 13 14 15 11 H 0.000000 12 H 4.985421 0.000000 13 H 4.308836 2.487768 0.000000 14 C 4.625109 2.790537 4.688319 0.000000 15 C 2.772968 4.624473 5.354093 2.738125 0.000000 16 H 4.937332 3.606319 5.489080 1.104118 2.738697 17 H 5.551587 2.507624 4.786702 1.106836 3.837220 18 H 3.582294 4.929371 5.965511 2.735247 1.104158 19 H 2.487118 5.553159 5.926599 3.837555 1.100729 16 17 18 19 16 H 0.000000 17 H 1.802293 0.000000 18 H 2.290651 3.812232 0.000000 19 H 3.791881 4.934020 1.749996 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1918962 0.7313929 0.6075469 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9608363771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000212 -0.000132 0.000111 Rot= 1.000000 -0.000050 -0.000080 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693706468594E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.59D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.008737061 -0.007402804 0.003279828 2 8 -0.002035038 0.007134278 0.003757886 3 8 0.005300975 0.003582997 0.002499163 4 6 -0.000897762 -0.000014059 0.002516671 5 6 0.000512830 -0.000561006 -0.000665899 6 6 0.001749563 -0.000647930 -0.005048618 7 6 0.002451787 -0.000381427 -0.004409554 8 6 0.000962121 -0.000049941 0.000185062 9 6 -0.000419524 -0.000039288 0.002698723 10 1 -0.000203988 0.000025142 0.000454552 11 1 -0.000026765 -0.000042073 0.000059844 12 1 0.000021528 -0.000007974 0.000174081 13 1 -0.000129081 0.000022824 0.000449098 14 6 0.000967298 0.001189145 -0.001981748 15 6 0.000866905 -0.002328875 -0.003234269 16 1 -0.000211974 0.000177405 -0.000048345 17 1 -0.000017629 0.000074791 -0.000199568 18 1 -0.000140331 -0.000481068 -0.000098186 19 1 -0.000013854 -0.000250140 -0.000388722 ------------------------------------------------------------------- Cartesian Forces: Max 0.008737061 RMS 0.002490018 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 = 0.000000439 at pt 33 Maximum DWI gradient std dev = 0.003271361 at pt 36 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 = 0.26828 NET REACTION COORDINATE UP TO THIS POINT = 4.84125 # 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 1.816515 -0.257884 -0.481991 2 8 0 3.187114 -0.570290 -0.102314 3 8 0 1.265790 1.334285 -0.343715 4 6 0 -2.789518 -1.115722 -0.402585 5 6 0 -1.589347 -1.547766 0.166532 6 6 0 -0.621167 -0.606809 0.545932 7 6 0 -0.902188 0.770742 0.422359 8 6 0 -2.131783 1.196465 -0.092045 9 6 0 -3.061840 0.251442 -0.534010 10 1 0 -3.515741 -1.848471 -0.753115 11 1 0 -1.391109 -2.611597 0.279552 12 1 0 -2.346365 2.259907 -0.187623 13 1 0 -3.995327 0.578462 -0.988587 14 6 0 0.261927 1.699364 0.624752 15 6 0 0.769799 -0.988029 0.883187 16 1 0 0.690938 1.656788 1.641535 17 1 0 0.046119 2.753765 0.365305 18 1 0 1.102438 -0.606016 1.864902 19 1 0 0.943123 -2.074887 0.928355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456123 0.000000 3 O 1.690391 2.716094 0.000000 4 C 4.685908 6.008976 4.738304 0.000000 5 C 3.699227 4.882860 4.088812 1.396771 0.000000 6 C 2.668458 3.863232 2.849548 2.420832 1.402397 7 C 3.044219 4.335440 2.367399 2.793080 2.431690 8 C 4.225666 5.604659 3.409668 2.423894 2.809254 9 C 4.905147 6.317518 4.465103 1.400203 2.428198 10 H 5.571035 6.854601 5.758523 1.089583 2.155729 11 H 4.050774 5.027214 4.797662 2.158356 1.088029 12 H 4.873961 6.215842 3.732131 3.411373 3.898318 13 H 5.893524 7.327522 5.354109 2.160471 3.412314 14 C 2.733577 3.773151 1.441857 4.276851 3.765772 15 C 1.868806 2.643696 2.672909 3.786589 2.528334 16 H 3.072825 3.772503 2.091813 4.896817 4.200536 17 H 3.594752 4.597158 2.001307 4.858335 4.606238 18 H 2.477702 2.866547 2.944392 4.533059 3.319196 19 H 2.460364 2.891641 3.653045 4.077256 2.696597 6 7 8 9 10 6 C 0.000000 7 C 1.411343 0.000000 8 C 2.437371 1.399198 0.000000 9 C 2.803526 2.418349 1.397644 0.000000 10 H 3.407023 3.882354 3.409397 2.159552 0.000000 11 H 2.164012 3.420476 3.897182 3.413242 2.482504 12 H 3.425270 2.162253 1.089077 2.160052 4.308828 13 H 3.891603 3.405180 2.158358 1.088568 2.485047 14 C 2.470729 1.502820 2.548834 3.806132 5.362502 15 C 1.481167 2.470056 3.760621 4.269215 4.667301 16 H 2.836518 2.193062 3.344392 4.559753 5.976399 17 H 3.430940 2.198845 2.716175 4.090207 5.926068 18 H 2.170367 2.827528 4.187931 4.881724 5.452090 19 H 2.179106 3.429112 4.604130 4.856959 4.770752 11 12 13 14 15 11 H 0.000000 12 H 4.986213 0.000000 13 H 4.308899 2.487544 0.000000 14 C 4.629911 2.788790 4.688656 0.000000 15 C 2.769454 4.626684 5.353864 2.747144 0.000000 16 H 4.940550 3.596496 5.481005 1.104406 2.752520 17 H 5.555185 2.504716 4.785211 1.107089 3.846158 18 H 3.571200 4.931593 5.960923 2.749401 1.104693 19 H 2.481460 5.554870 5.924797 3.847230 1.101518 16 17 18 19 16 H 0.000000 17 H 1.802197 0.000000 18 H 2.310737 3.827888 0.000000 19 H 3.807575 4.943432 1.749310 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1959262 0.7332124 0.6077220 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0418513362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000278 -0.000172 0.000134 Rot= 1.000000 -0.000034 -0.000085 0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704812025593E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=6.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.005932882 -0.005299496 0.001354922 2 8 -0.001552080 0.006607990 0.003406324 3 8 0.005153847 0.002444174 0.002321851 4 6 -0.001134361 -0.000058402 0.002265386 5 6 0.000160054 -0.000500717 -0.000870561 6 6 0.001013193 -0.000612040 -0.003780984 7 6 0.001966901 -0.000342078 -0.003679613 8 6 0.000808746 -0.000091637 -0.000133421 9 6 -0.000648114 -0.000007906 0.002574582 10 1 -0.000210984 0.000029459 0.000418150 11 1 -0.000020208 -0.000039989 -0.000018808 12 1 0.000037306 -0.000009671 0.000083945 13 1 -0.000142601 0.000023336 0.000448044 14 6 0.000907358 0.000746613 -0.001822131 15 6 -0.000027244 -0.002431154 -0.001968130 16 1 -0.000178007 0.000137577 -0.000059193 17 1 0.000018172 0.000036636 -0.000212591 18 1 -0.000137591 -0.000399644 -0.000059337 19 1 -0.000081505 -0.000233053 -0.000268436 ------------------------------------------------------------------- Cartesian Forces: Max 0.006607990 RMS 0.001984529 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 = 0.000000157 at pt 33 Maximum DWI gradient std dev = 0.003180009 at pt 36 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 = 0.26859 NET REACTION COORDINATE UP TO THIS POINT = 5.10984 # 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 1.810210 -0.263700 -0.480908 2 8 0 3.184008 -0.554096 -0.093955 3 8 0 1.278588 1.339440 -0.338065 4 6 0 -2.793837 -1.115847 -0.395236 5 6 0 -1.589342 -1.549428 0.163475 6 6 0 -0.618584 -0.608879 0.534672 7 6 0 -0.896148 0.769486 0.410832 8 6 0 -2.129249 1.196157 -0.092913 9 6 0 -3.064447 0.251464 -0.525412 10 1 0 -3.525064 -1.847629 -0.737284 11 1 0 -1.392091 -2.613320 0.277635 12 1 0 -2.344587 2.259696 -0.185851 13 1 0 -4.001990 0.579684 -0.970878 14 6 0 0.264865 1.701207 0.618754 15 6 0 0.768971 -0.995966 0.877400 16 1 0 0.684529 1.661701 1.639882 17 1 0 0.047290 2.754801 0.356454 18 1 0 1.097320 -0.620550 1.863423 19 1 0 0.939312 -2.083901 0.918769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456498 0.000000 3 O 1.695017 2.697350 0.000000 4 C 4.683027 6.011735 4.755664 0.000000 5 C 3.691244 4.882809 4.101478 1.396767 0.000000 6 C 2.655106 3.854592 2.856024 2.419395 1.401710 7 C 3.031014 4.319069 2.369635 2.793823 2.432913 8 C 4.219130 5.594112 3.419646 2.424549 2.809888 9 C 4.902005 6.314925 4.481154 1.399898 2.427697 10 H 5.571329 6.862853 5.778569 1.089585 2.155762 11 H 4.043616 5.031815 4.809981 2.158720 1.088029 12 H 4.870002 6.204131 3.741315 3.411738 3.898954 13 H 5.893474 7.327553 5.372354 2.160052 3.411854 14 C 2.730972 3.757093 1.440144 4.280143 3.769879 15 C 1.861557 2.640300 2.681639 3.785178 2.525401 16 H 3.077674 3.763422 2.090224 4.894436 4.202572 17 H 3.594497 4.581557 2.000424 4.859934 4.608925 18 H 2.476176 2.861820 2.953129 4.526363 3.312218 19 H 2.455747 2.899064 3.662513 4.074327 2.692624 6 7 8 9 10 6 C 0.000000 7 C 1.411477 0.000000 8 C 2.436006 1.398694 0.000000 9 C 2.801110 2.417937 1.397890 0.000000 10 H 3.405878 3.883125 3.410007 2.159456 0.000000 11 H 2.163831 3.421560 3.897797 3.413011 2.483126 12 H 3.424465 2.162113 1.089092 2.160207 4.309028 13 H 3.889319 3.404615 2.158245 1.088649 2.484728 14 C 2.474681 1.503092 2.548200 3.807255 5.366250 15 C 1.480746 2.471261 3.761195 4.268379 4.665970 16 H 2.841676 2.192066 3.337163 4.553251 5.973859 17 H 3.433582 2.198751 2.714521 4.089902 5.927929 18 H 2.170263 2.831278 4.187890 4.877218 5.443881 19 H 2.179509 3.430559 4.604166 4.854861 4.767493 11 12 13 14 15 11 H 0.000000 12 H 4.986817 0.000000 13 H 4.308786 2.487105 0.000000 14 C 4.634329 2.787210 4.689435 0.000000 15 C 2.765093 4.628616 5.353586 2.756041 0.000000 16 H 4.944074 3.586982 5.472686 1.104708 2.766171 17 H 5.558304 2.502060 4.784310 1.107339 3.854926 18 H 3.561323 4.933768 5.956240 2.762741 1.104985 19 H 2.475233 5.556169 5.923000 3.856414 1.101967 16 17 18 19 16 H 0.000000 17 H 1.802256 0.000000 18 H 2.330029 3.842722 0.000000 19 H 3.822886 4.952266 1.748924 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2003796 0.7344006 0.6075840 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0901940027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000320 -0.000190 0.000111 Rot= 1.000000 -0.000023 -0.000088 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.714078496713E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003766270 -0.003810308 0.000509498 2 8 -0.001046565 0.005932262 0.003011918 3 8 0.004674178 0.001578687 0.002081066 4 6 -0.001321763 -0.000035973 0.002020788 5 6 -0.000174864 -0.000430715 -0.000896101 6 6 0.000505313 -0.000609213 -0.002843952 7 6 0.001523942 -0.000365246 -0.003050350 8 6 0.000660107 -0.000127418 -0.000348059 9 6 -0.000834896 0.000056054 0.002409061 10 1 -0.000208363 0.000034966 0.000369622 11 1 -0.000029393 -0.000037925 -0.000067844 12 1 0.000052538 -0.000008869 0.000010937 13 1 -0.000143682 0.000030332 0.000429075 14 6 0.000813448 0.000363321 -0.001663305 15 6 -0.000369291 -0.002157259 -0.001440402 16 1 -0.000152022 0.000099726 -0.000066759 17 1 0.000036221 0.000005171 -0.000207360 18 1 -0.000122918 -0.000320960 -0.000050049 19 1 -0.000095719 -0.000196631 -0.000207783 ------------------------------------------------------------------- Cartesian Forces: Max 0.005932262 RMS 0.001614142 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 = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003651176 at pt 36 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 = 0.26885 NET REACTION COORDINATE UP TO THIS POINT = 5.37869 # 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 1.805674 -0.268669 -0.480442 2 8 0 3.181854 -0.537098 -0.085207 3 8 0 1.291983 1.343303 -0.332194 4 6 0 -2.799573 -1.115826 -0.387418 5 6 0 -1.590548 -1.551109 0.160001 6 6 0 -0.617172 -0.611336 0.524415 7 6 0 -0.890664 0.767872 0.399476 8 6 0 -2.126834 1.195710 -0.094592 9 6 0 -3.068181 0.251778 -0.515972 10 1 0 -3.535985 -1.846400 -0.720794 11 1 0 -1.393889 -2.615165 0.273770 12 1 0 -2.341849 2.259425 -0.186611 13 1 0 -4.010034 0.581549 -0.951262 14 6 0 0.267834 1.702047 0.612331 15 6 0 0.767208 -1.004027 0.871909 16 1 0 0.678008 1.665825 1.637769 17 1 0 0.049127 2.754784 0.346537 18 1 0 1.091937 -0.634398 1.861532 19 1 0 0.934793 -2.092789 0.909467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456755 0.000000 3 O 1.698326 2.677410 0.000000 4 C 4.683442 6.016954 4.774012 0.000000 5 C 3.686346 4.885097 4.114469 1.396739 0.000000 6 C 2.645249 3.848344 2.863436 2.418433 1.401224 7 C 3.019754 4.303867 2.372849 2.794897 2.434103 8 C 4.214013 5.584343 3.430240 2.425185 2.810237 9 C 4.901693 6.314335 4.498470 1.399649 2.427085 10 H 5.574973 6.873690 5.799525 1.089579 2.155857 11 H 4.038823 5.038319 4.821885 2.158966 1.088042 12 H 4.866164 6.192102 3.750361 3.412060 3.899328 13 H 5.896355 7.329712 5.392114 2.159680 3.411312 14 C 2.728154 3.740567 1.438647 4.283560 3.773753 15 C 1.856883 2.639055 2.689835 3.784220 2.522919 16 H 3.082323 3.753766 2.088477 4.892088 4.204617 17 H 3.593135 4.564742 1.999411 4.861625 4.611295 18 H 2.475483 2.857799 2.960363 4.520331 3.306251 19 H 2.453099 2.908408 3.670972 4.072082 2.689324 6 7 8 9 10 6 C 0.000000 7 C 1.411603 0.000000 8 C 2.434680 1.398308 0.000000 9 C 2.799074 2.417846 1.398107 0.000000 10 H 3.405201 3.884217 3.410612 2.159432 0.000000 11 H 2.163664 3.422569 3.898163 3.412669 2.483693 12 H 3.423644 2.161982 1.089123 2.160251 4.309189 13 H 3.887429 3.404362 2.158129 1.088721 2.484507 14 C 2.478449 1.503366 2.547657 3.808589 5.370078 15 C 1.480360 2.472116 3.761442 4.267724 4.665164 16 H 2.846491 2.190986 3.330048 4.546654 5.971288 17 H 3.436039 2.198597 2.712952 4.089813 5.929850 18 H 2.170131 2.834550 4.187625 4.872824 5.436453 19 H 2.179808 3.431583 4.603902 4.853109 4.765114 11 12 13 14 15 11 H 0.000000 12 H 4.987205 0.000000 13 H 4.308585 2.486524 0.000000 14 C 4.638348 2.785575 4.690469 0.000000 15 C 2.761136 4.629991 5.353507 2.763981 0.000000 16 H 4.947739 3.577746 5.464108 1.105023 2.778958 17 H 5.560930 2.499278 4.783724 1.107581 3.862683 18 H 3.552993 4.935584 5.951508 2.774639 1.105183 19 H 2.469766 5.556936 5.921630 3.864440 1.102224 16 17 18 19 16 H 0.000000 17 H 1.802389 0.000000 18 H 2.347856 3.856062 0.000000 19 H 3.837126 4.959864 1.748721 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2058965 0.7349210 0.6071012 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1134727337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000354 -0.000193 0.000073 Rot= 1.000000 -0.000017 -0.000090 0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721881727427E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=6.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002044317 -0.002734930 0.000211806 2 8 -0.000570857 0.005159290 0.002639441 3 8 0.003991754 0.000961431 0.001787781 4 6 -0.001428710 0.000023098 0.001819660 5 6 -0.000439155 -0.000356540 -0.000812686 6 6 0.000192772 -0.000606282 -0.002231537 7 6 0.001138826 -0.000399232 -0.002533185 8 6 0.000502807 -0.000143625 -0.000460662 9 6 -0.000952238 0.000133495 0.002200418 10 1 -0.000200361 0.000040645 0.000326322 11 1 -0.000045983 -0.000033698 -0.000086285 12 1 0.000059493 -0.000007878 -0.000035091 13 1 -0.000135613 0.000037824 0.000396430 14 6 0.000666694 0.000086730 -0.001483253 15 6 -0.000447219 -0.001795420 -0.001249537 16 1 -0.000132357 0.000067513 -0.000070015 17 1 0.000039279 -0.000016367 -0.000188860 18 1 -0.000107612 -0.000256632 -0.000052583 19 1 -0.000087203 -0.000159422 -0.000178163 ------------------------------------------------------------------- Cartesian Forces: Max 0.005159290 RMS 0.001322542 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 = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004431468 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26895 NET REACTION COORDINATE UP TO THIS POINT = 5.64765 # 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 1.803104 -0.272853 -0.480182 2 8 0 3.180930 -0.519857 -0.076085 3 8 0 1.305202 1.346002 -0.326375 4 6 0 -2.806706 -1.115498 -0.379012 5 6 0 -1.593039 -1.552747 0.156432 6 6 0 -0.616650 -0.614192 0.514608 7 6 0 -0.885876 0.765837 0.388262 8 6 0 -2.124714 1.195185 -0.096891 9 6 0 -3.073020 0.252498 -0.505879 10 1 0 -3.548464 -1.844666 -0.703472 11 1 0 -1.396965 -2.617077 0.268817 12 1 0 -2.338416 2.259168 -0.189366 13 1 0 -4.019227 0.584160 -0.930298 14 6 0 0.270545 1.701957 0.605628 15 6 0 0.765037 -1.011904 0.865963 16 1 0 0.671251 1.669038 1.635252 17 1 0 0.051158 2.753835 0.336073 18 1 0 1.086313 -0.647653 1.858899 19 1 0 0.930156 -2.101327 0.899630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456952 0.000000 3 O 1.700662 2.657523 0.000000 4 C 4.687284 6.024810 4.792655 0.000000 5 C 3.684724 4.889959 4.127427 1.396737 0.000000 6 C 2.638433 3.844402 2.871085 2.417893 1.400896 7 C 3.010595 4.290400 2.376577 2.796018 2.435089 8 C 4.210677 5.575989 3.440891 2.425687 2.810335 9 C 4.904410 6.316102 4.516282 1.399439 2.426502 10 H 5.582091 6.887197 5.820708 1.089572 2.156001 11 H 4.036933 5.047218 4.833421 2.159119 1.088060 12 H 4.862910 6.180534 3.758803 3.412276 3.899470 13 H 5.902255 7.334221 5.412455 2.159389 3.410828 14 C 2.725361 3.724450 1.437307 4.286844 3.777276 15 C 1.853614 2.639337 2.696881 3.783919 2.521204 16 H 3.086599 3.744119 2.086679 4.889486 4.206401 17 H 3.591160 4.547792 1.998364 4.863174 4.613275 18 H 2.474988 2.854455 2.966142 4.514722 3.300987 19 H 2.451375 2.918741 3.678020 4.070740 2.686968 6 7 8 9 10 6 C 0.000000 7 C 1.411710 0.000000 8 C 2.433523 1.398011 0.000000 9 C 2.797552 2.417976 1.398290 0.000000 10 H 3.404896 3.885355 3.411114 2.159441 0.000000 11 H 2.163528 3.423388 3.898295 3.412298 2.484133 12 H 3.422902 2.161844 1.089165 2.160220 4.309289 13 H 3.886043 3.404336 2.158031 1.088779 2.484404 14 C 2.481923 1.503621 2.547080 3.809961 5.373742 15 C 1.480096 2.472666 3.761515 4.267476 4.665074 16 H 2.850907 2.189840 3.322992 4.539889 5.968395 17 H 3.438233 2.198384 2.711322 4.089750 5.931622 18 H 2.169867 2.837297 4.187107 4.868521 5.429525 19 H 2.180006 3.432215 4.603507 4.851945 4.763807 11 12 13 14 15 11 H 0.000000 12 H 4.987388 0.000000 13 H 4.308371 2.485912 0.000000 14 C 4.641991 2.783735 4.691554 0.000000 15 C 2.758154 4.630881 5.353799 2.770801 0.000000 16 H 4.951307 3.568694 5.455235 1.105339 2.790708 17 H 5.563118 2.496166 4.783223 1.107809 3.869264 18 H 3.545935 4.936980 5.946724 2.785109 1.105359 19 H 2.465647 5.557284 5.920885 3.871239 1.102380 16 17 18 19 16 H 0.000000 17 H 1.802545 0.000000 18 H 2.364182 3.867903 0.000000 19 H 3.850172 4.966170 1.748642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2127060 0.7347650 0.6062456 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1142223559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000393 -0.000192 0.000039 Rot= 1.000000 -0.000014 -0.000093 0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728464165657E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000666846 -0.001914648 0.000150201 2 8 -0.000161165 0.004341292 0.002326851 3 8 0.003226202 0.000538486 0.001463731 4 6 -0.001458572 0.000088621 0.001663013 5 6 -0.000619543 -0.000281918 -0.000680618 6 6 0.000016332 -0.000586914 -0.001850140 7 6 0.000815612 -0.000416192 -0.002118369 8 6 0.000340814 -0.000139812 -0.000487578 9 6 -0.000998926 0.000203637 0.001964278 10 1 -0.000188385 0.000045857 0.000293379 11 1 -0.000062358 -0.000027894 -0.000083757 12 1 0.000057067 -0.000007436 -0.000055782 13 1 -0.000121775 0.000042978 0.000355157 14 6 0.000493004 -0.000090438 -0.001292935 15 6 -0.000420236 -0.001470586 -0.001190999 16 1 -0.000116869 0.000041648 -0.000069611 17 1 0.000033871 -0.000028632 -0.000163906 18 1 -0.000095390 -0.000209883 -0.000058157 19 1 -0.000072836 -0.000128165 -0.000164758 ------------------------------------------------------------------- Cartesian Forces: Max 0.004341292 RMS 0.001088802 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 = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005373951 at pt 36 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 = 0.26895 NET REACTION COORDINATE UP TO THIS POINT = 5.91659 # 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 1.802693 -0.276222 -0.479900 2 8 0 3.181402 -0.502994 -0.066476 3 8 0 1.317554 1.347688 -0.320929 4 6 0 -2.815132 -1.114772 -0.369882 5 6 0 -1.596774 -1.554281 0.153015 6 6 0 -0.616762 -0.617381 0.504767 7 6 0 -0.881882 0.763411 0.377147 8 6 0 -2.123085 1.194657 -0.099556 9 6 0 -3.078865 0.253673 -0.495334 10 1 0 -3.562429 -1.842380 -0.684988 11 1 0 -1.401536 -2.618975 0.263562 12 1 0 -2.334724 2.258986 -0.193338 13 1 0 -4.029304 0.587493 -0.908562 14 6 0 0.272742 1.701075 0.598785 15 6 0 0.762743 -1.019552 0.859104 16 1 0 0.664198 1.671275 1.632377 17 1 0 0.053012 2.752142 0.325513 18 1 0 1.080400 -0.660691 1.855364 19 1 0 0.925642 -2.109536 0.888564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.457116 0.000000 3 O 1.702268 2.638883 0.000000 4 C 4.694632 6.035292 4.810946 0.000000 5 C 3.686514 4.897382 4.139971 1.396777 0.000000 6 C 2.634335 3.842585 2.878342 2.417692 1.400690 7 C 3.003715 4.279119 2.380380 2.796977 2.435775 8 C 4.209498 5.569623 3.451148 2.425998 2.810241 9 C 4.910258 6.320397 4.533850 1.399263 2.426036 10 H 5.592803 6.903316 5.841516 1.089568 2.156166 11 H 4.038355 5.058619 4.844533 2.159197 1.088077 12 H 4.860824 6.170273 3.766414 3.412360 3.899428 13 H 5.911171 7.341156 5.432505 2.159189 3.410476 14 C 2.722868 3.709555 1.436102 4.289788 3.780363 15 C 1.851207 2.640728 2.702614 3.784265 2.520281 16 H 3.090409 3.734952 2.084943 4.886393 4.207698 17 H 3.589020 4.531710 1.997360 4.864447 4.614848 18 H 2.474465 2.851762 2.970872 4.509221 3.296021 19 H 2.450092 2.929425 3.683595 4.070213 2.685503 6 7 8 9 10 6 C 0.000000 7 C 1.411793 0.000000 8 C 2.432631 1.397786 0.000000 9 C 2.796585 2.418221 1.398430 0.000000 10 H 3.404863 3.886336 3.411456 2.159454 0.000000 11 H 2.163431 3.423956 3.898240 3.411959 2.484413 12 H 3.422313 2.161700 1.089212 2.160145 4.309313 13 H 3.885185 3.404448 2.157964 1.088819 2.484399 14 C 2.485014 1.503827 2.546395 3.811213 5.377052 15 C 1.479977 2.473060 3.761615 4.267735 4.665659 16 H 2.854875 2.188649 3.315977 4.532911 5.964925 17 H 3.440118 2.198123 2.709583 4.089595 5.933140 18 H 2.169412 2.839672 4.186448 4.864292 5.422697 19 H 2.180101 3.432566 4.603130 4.851393 4.763426 11 12 13 14 15 11 H 0.000000 12 H 4.987394 0.000000 13 H 4.308188 2.485365 0.000000 14 C 4.645258 2.781655 4.692522 0.000000 15 C 2.756253 4.631495 5.354526 2.776631 0.000000 16 H 4.954509 3.559800 5.446093 1.105639 2.801466 17 H 5.564930 2.492727 4.782672 1.108017 3.874805 18 H 3.539593 4.938093 5.941913 2.794501 1.105541 19 H 2.462908 5.557381 5.920737 3.876984 1.102483 16 17 18 19 16 H 0.000000 17 H 1.802697 0.000000 18 H 2.379288 3.878582 0.000000 19 H 3.862142 4.971360 1.748658 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2207774 0.7339457 0.6050021 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0926198898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000438 -0.000190 0.000015 Rot= 1.000000 -0.000016 -0.000098 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.734030874845E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.75D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000397925 -0.001264667 0.000170536 2 8 0.000158959 0.003531980 0.002094412 3 8 0.002480534 0.000261323 0.001127718 4 6 -0.001425442 0.000140665 0.001535638 5 6 -0.000722024 -0.000211083 -0.000540092 6 6 -0.000076744 -0.000547953 -0.001604959 7 6 0.000552979 -0.000408359 -0.001781813 8 6 0.000186729 -0.000124014 -0.000453142 9 6 -0.000990535 0.000252763 0.001725059 10 1 -0.000172663 0.000049918 0.000268459 11 1 -0.000073932 -0.000021701 -0.000071082 12 1 0.000048020 -0.000007197 -0.000058589 13 1 -0.000105827 0.000045046 0.000310700 14 6 0.000324266 -0.000191757 -0.001109510 15 6 -0.000359832 -0.001210719 -0.001183549 16 1 -0.000103039 0.000021653 -0.000066607 17 1 0.000025362 -0.000033721 -0.000137704 18 1 -0.000085545 -0.000178853 -0.000064396 19 1 -0.000059190 -0.000103324 -0.000161079 ------------------------------------------------------------------- Cartesian Forces: Max 0.003531980 RMS 0.000907665 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 = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006386402 at pt 36 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 = 0.26889 NET REACTION COORDINATE UP TO THIS POINT = 6.18548 # 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 1.804526 -0.278701 -0.479499 2 8 0 3.183276 -0.487176 -0.056180 3 8 0 1.328480 1.348535 -0.316227 4 6 0 -2.824628 -1.113643 -0.359999 5 6 0 -1.601597 -1.555652 0.149916 6 6 0 -0.617318 -0.620775 0.494625 7 6 0 -0.878751 0.760699 0.366191 8 6 0 -2.122120 1.194187 -0.102297 9 6 0 -3.085551 0.255276 -0.484543 10 1 0 -3.577622 -1.839589 -0.665217 11 1 0 -1.407540 -2.620773 0.258564 12 1 0 -2.331231 2.258913 -0.197745 13 1 0 -4.039970 0.591414 -0.886625 14 6 0 0.274275 1.699567 0.591931 15 6 0 0.760479 -1.026981 0.851047 16 1 0 0.656964 1.672505 1.629166 17 1 0 0.054457 2.749918 0.315247 18 1 0 1.074241 -0.673933 1.850827 19 1 0 0.921332 -2.117472 0.875674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.457262 0.000000 3 O 1.703283 2.622542 0.000000 4 C 4.705367 6.048113 4.828306 0.000000 5 C 3.691672 4.907048 4.151739 1.396850 0.000000 6 C 2.632730 3.842623 2.884752 2.417750 1.400580 7 C 2.999254 4.270323 2.383929 2.797668 2.436137 8 C 4.210728 5.565639 3.460669 2.426109 2.810013 9 C 4.919148 6.327157 4.550518 1.399118 2.425721 10 H 5.606995 6.921683 5.861379 1.089567 2.156325 11 H 4.043193 5.072168 4.855059 2.159213 1.088092 12 H 4.860387 6.162048 3.773104 3.412316 3.899249 13 H 5.922921 7.350394 5.451499 2.159077 3.410276 14 C 2.720878 3.696509 1.435035 4.292262 3.782951 15 C 1.849409 2.642801 2.707071 3.785120 2.520015 16 H 3.093634 3.726509 2.083374 4.882712 4.208358 17 H 3.587046 4.517327 1.996440 4.865407 4.616035 18 H 2.473853 2.849489 2.975086 4.503585 3.290993 19 H 2.449001 2.939831 3.687763 4.070231 2.684686 6 7 8 9 10 6 C 0.000000 7 C 1.411847 0.000000 8 C 2.432042 1.397626 0.000000 9 C 2.796141 2.418505 1.398522 0.000000 10 H 3.405017 3.887056 3.411622 2.159453 0.000000 11 H 2.163370 3.424260 3.898046 3.411684 2.484527 12 H 3.421911 2.161566 1.089256 2.160049 4.309262 13 H 3.884817 3.404631 2.157928 1.088841 2.484465 14 C 2.487648 1.503961 2.545598 3.812243 5.379884 15 C 1.479988 2.473451 3.761892 4.268481 4.666745 16 H 2.858341 2.187445 3.309088 4.525784 5.960765 17 H 3.441661 2.197832 2.707790 4.089322 5.934382 18 H 2.168752 2.841917 4.185844 4.860170 5.415631 19 H 2.180080 3.432746 4.602838 4.851313 4.763628 11 12 13 14 15 11 H 0.000000 12 H 4.987260 0.000000 13 H 4.308050 2.484934 0.000000 14 C 4.648115 2.779410 4.693276 0.000000 15 C 2.755270 4.632034 5.355653 2.781654 0.000000 16 H 4.957112 3.551168 5.436833 1.105912 2.811300 17 H 5.566415 2.489127 4.782047 1.108202 3.879499 18 H 3.533373 4.939177 5.937163 2.803260 1.105735 19 H 2.461257 5.557350 5.921004 3.881878 1.102566 16 17 18 19 16 H 0.000000 17 H 1.802836 0.000000 18 H 2.393538 3.888537 0.000000 19 H 3.873185 4.975644 1.748746 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2299016 0.7325158 0.6033868 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0491696633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000481 -0.000192 -0.000003 Rot= 1.000000 -0.000024 -0.000103 0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738780740209E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001162501 -0.000750908 0.000198162 2 8 0.000377212 0.002785554 0.001946876 3 8 0.001828766 0.000091655 0.000798346 4 6 -0.001345688 0.000170891 0.001420724 5 6 -0.000759872 -0.000148650 -0.000414920 6 6 -0.000123220 -0.000494229 -0.001429797 7 6 0.000348733 -0.000379532 -0.001502007 8 6 0.000054118 -0.000104432 -0.000381657 9 6 -0.000946546 0.000276117 0.001506168 10 1 -0.000153983 0.000052198 0.000247284 11 1 -0.000079113 -0.000015930 -0.000056168 12 1 0.000036073 -0.000006738 -0.000051408 13 1 -0.000090847 0.000044361 0.000268143 14 6 0.000184303 -0.000240761 -0.000946996 15 6 -0.000295648 -0.001009765 -0.001193476 16 1 -0.000089058 0.000006856 -0.000061858 17 1 0.000016999 -0.000033915 -0.000113540 18 1 -0.000076635 -0.000159464 -0.000071016 19 1 -0.000048095 -0.000083310 -0.000162861 ------------------------------------------------------------------- Cartesian Forces: Max 0.002785554 RMS 0.000775663 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 = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007337949 at pt 36 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 = 0.26885 NET REACTION COORDINATE UP TO THIS POINT = 6.45433 # 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 1.808478 -0.280242 -0.478989 2 8 0 3.186340 -0.472978 -0.044965 3 8 0 1.337641 1.348738 -0.312635 4 6 0 -2.834842 -1.112182 -0.349498 5 6 0 -1.607237 -1.556822 0.147212 6 6 0 -0.618180 -0.624212 0.484155 7 6 0 -0.876489 0.757855 0.355560 8 6 0 -2.121911 1.193809 -0.104821 9 6 0 -3.092846 0.257209 -0.473682 10 1 0 -3.593561 -1.836428 -0.644404 11 1 0 -1.414649 -2.622400 0.254100 12 1 0 -2.328312 2.258953 -0.201920 13 1 0 -4.050919 0.595710 -0.864963 14 6 0 0.275131 1.697610 0.585170 15 6 0 0.758332 -1.034180 0.841681 16 1 0 0.649839 1.672755 1.625620 17 1 0 0.055410 2.747380 0.305580 18 1 0 1.068002 -0.687679 1.845246 19 1 0 0.917254 -2.125151 0.860593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.457405 0.000000 3 O 1.703801 2.609212 0.000000 4 C 4.719038 6.062670 4.844285 0.000000 5 C 3.699850 4.918336 4.162456 1.396940 0.000000 6 C 2.633368 3.844114 2.890093 2.417992 1.400545 7 C 2.997193 4.264030 2.387047 2.798088 2.436213 8 C 4.214355 5.564108 3.469249 2.426053 2.809694 9 C 4.930706 6.336020 4.565806 1.399006 2.425541 10 H 5.624154 6.941570 5.879805 1.089567 2.156460 11 H 4.051132 5.087097 4.864794 2.159176 1.088105 12 H 4.861822 6.156255 3.778883 3.412170 3.898972 13 H 5.937070 7.361550 5.468884 2.159037 3.410201 14 C 2.719465 3.685602 1.434118 4.294237 3.785029 15 C 1.848079 2.645054 2.710413 3.786277 2.520190 16 H 3.096130 3.718718 2.082040 4.878521 4.208355 17 H 3.585428 4.505143 1.995622 4.866097 4.616885 18 H 2.473131 2.847165 2.979286 4.497699 3.285671 19 H 2.447948 2.949316 3.690677 4.070461 2.684206 6 7 8 9 10 6 C 0.000000 7 C 1.411868 0.000000 8 C 2.431728 1.397528 0.000000 9 C 2.796127 2.418787 1.398568 0.000000 10 H 3.405291 3.887508 3.411633 2.159439 0.000000 11 H 2.163341 3.424330 3.897755 3.411474 2.484496 12 H 3.421680 2.161451 1.089294 2.159942 4.309153 13 H 3.884846 3.404846 2.157918 1.088847 2.484576 14 C 2.489792 1.504023 2.544742 3.813029 5.382198 15 C 1.480096 2.473932 3.762393 4.269594 4.668086 16 H 2.861271 2.186268 3.302486 4.518686 5.955990 17 H 3.442854 2.197531 2.706056 4.088975 5.935382 18 H 2.167904 2.844253 4.185488 4.856222 5.408156 19 H 2.179927 3.432827 4.602613 4.851477 4.764014 11 12 13 14 15 11 H 0.000000 12 H 4.987018 0.000000 13 H 4.307952 2.484629 0.000000 14 C 4.650532 2.777145 4.693802 0.000000 15 C 2.754912 4.632624 5.357058 2.786029 0.000000 16 H 4.958985 3.543009 5.427721 1.106146 2.820253 17 H 5.567608 2.485608 4.781401 1.108361 3.883516 18 H 3.526818 4.940494 5.932594 2.811768 1.105939 19 H 2.460256 5.557248 5.921433 3.886089 1.102648 16 17 18 19 16 H 0.000000 17 H 1.802962 0.000000 18 H 2.407228 3.898146 0.000000 19 H 3.883410 4.979195 1.748884 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2397406 0.7305837 0.6014607 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9864745409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000512 -0.000197 -0.000019 Rot= 1.000000 -0.000036 -0.000109 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742901765032E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.89D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001653172 -0.000361014 0.000203732 2 8 0.000494243 0.002147120 0.001871822 3 8 0.001307292 -0.000004239 0.000493441 4 6 -0.001236323 0.000180675 0.001307777 5 6 -0.000749018 -0.000098180 -0.000316974 6 6 -0.000144328 -0.000433882 -0.001288519 7 6 0.000199335 -0.000338453 -0.001266841 8 6 -0.000047931 -0.000085596 -0.000292639 9 6 -0.000883164 0.000277022 0.001322315 10 1 -0.000134189 0.000052311 0.000226755 11 1 -0.000078505 -0.000011073 -0.000043428 12 1 0.000024235 -0.000005891 -0.000039933 13 1 -0.000078404 0.000041740 0.000231141 14 6 0.000084130 -0.000256317 -0.000813279 15 6 -0.000238768 -0.000855665 -0.001202162 16 1 -0.000074457 -0.000003466 -0.000056195 17 1 0.000010281 -0.000031271 -0.000093095 18 1 -0.000067937 -0.000147260 -0.000077648 19 1 -0.000039665 -0.000066561 -0.000166270 ------------------------------------------------------------------- Cartesian Forces: Max 0.002147120 RMS 0.000684207 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008114179 at pt 36 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 = 0.26887 NET REACTION COORDINATE UP TO THIS POINT = 6.72320 # 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 1.814195 -0.280892 -0.478439 2 8 0 3.190206 -0.460697 -0.032640 3 8 0 1.344969 1.348491 -0.310421 4 6 0 -2.845360 -1.110502 -0.338641 5 6 0 -1.613356 -1.557782 0.144877 6 6 0 -0.619239 -0.627545 0.473487 7 6 0 -0.875003 0.755031 0.345446 8 6 0 -2.122437 1.193532 -0.106877 9 6 0 -3.100486 0.259342 -0.462857 10 1 0 -3.609660 -1.833061 -0.623080 11 1 0 -1.422387 -2.623819 0.250184 12 1 0 -2.326174 2.259092 -0.205367 13 1 0 -4.061875 0.600157 -0.843847 14 6 0 0.275434 1.695376 0.578557 15 6 0 0.756347 -1.041121 0.831075 16 1 0 0.643195 1.672137 1.621726 17 1 0 0.055918 2.744718 0.296674 18 1 0 1.061913 -0.702030 1.838655 19 1 0 0.913414 -2.132553 0.843304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.457558 0.000000 3 O 1.703904 2.599081 0.000000 4 C 4.734896 6.078153 4.858631 0.000000 5 C 3.710401 4.930448 4.171978 1.397026 0.000000 6 C 2.635893 3.846541 2.894364 2.418349 1.400569 7 C 2.997284 4.259914 2.389693 2.798302 2.436082 8 C 4.220077 5.564725 3.476829 2.425882 2.809319 9 C 4.944308 6.346365 4.579470 1.398925 2.425456 10 H 5.643434 6.962053 5.896471 1.089565 2.156563 11 H 4.061485 5.102461 4.873580 2.159096 1.088115 12 H 4.865053 6.152848 3.783850 3.411961 3.898629 13 H 5.952980 7.374019 5.484388 2.159050 3.410209 14 C 2.718577 3.676698 1.433359 4.295761 3.786640 15 C 1.847111 2.646992 2.712883 3.787524 2.520575 16 H 3.097782 3.711222 2.080968 4.874027 4.207788 17 H 3.584223 4.495208 1.994910 4.866596 4.617469 18 H 2.472288 2.844225 2.983837 4.491576 3.279979 19 H 2.446847 2.957391 3.692558 4.070622 2.683790 6 7 8 9 10 6 C 0.000000 7 C 1.411852 0.000000 8 C 2.431614 1.397487 0.000000 9 C 2.796408 2.419057 1.398575 0.000000 10 H 3.405634 3.887751 3.411534 2.159417 0.000000 11 H 2.163336 3.424227 3.897401 3.411314 2.484361 12 H 3.421570 2.161364 1.089324 2.159829 4.309007 13 H 3.885147 3.405078 2.157925 1.088842 2.484711 14 C 2.491474 1.504027 2.543905 3.813604 5.384028 15 C 1.480254 2.474530 3.763087 4.270904 4.669448 16 H 2.863692 2.185155 3.296339 4.511832 5.950827 17 H 3.443727 2.197237 2.704489 4.088627 5.936200 18 H 2.166911 2.846813 4.185491 4.852501 5.400274 19 H 2.179642 3.432847 4.602399 4.851661 4.764260 11 12 13 14 15 11 H 0.000000 12 H 4.986701 0.000000 13 H 4.307880 2.484428 0.000000 14 C 4.652513 2.775009 4.694144 0.000000 15 C 2.754859 4.633309 5.358584 2.789885 0.000000 16 H 4.960141 3.535525 5.419030 1.106341 2.828374 17 H 5.568549 2.482386 4.780811 1.108496 3.886999 18 H 3.519696 4.942206 5.928298 2.820275 1.106151 19 H 2.459492 5.557085 5.921798 3.889750 1.102744 16 17 18 19 16 H 0.000000 17 H 1.803078 0.000000 18 H 2.420547 3.907660 0.000000 19 H 3.892894 4.982156 1.749049 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2499169 0.7283028 0.5993222 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9095422214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000524 -0.000203 -0.000037 Rot= 1.000000 -0.000053 -0.000113 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746551940591E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.53D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.83D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001920386 -0.000084698 0.000186958 2 8 0.000524725 0.001640233 0.001843776 3 8 0.000916069 -0.000055998 0.000225797 4 6 -0.001113188 0.000176764 0.001193918 5 6 -0.000705997 -0.000060728 -0.000249221 6 6 -0.000150555 -0.000374542 -0.001165918 7 6 0.000097577 -0.000293853 -0.001070149 8 6 -0.000117517 -0.000068813 -0.000199498 9 6 -0.000811444 0.000263638 0.001176922 10 1 -0.000115336 0.000050333 0.000205782 11 1 -0.000073873 -0.000007347 -0.000034528 12 1 0.000014235 -0.000004705 -0.000027379 13 1 -0.000068483 0.000038122 0.000201243 14 6 0.000022691 -0.000252301 -0.000709659 15 6 -0.000192113 -0.000737575 -0.001198748 16 1 -0.000059793 -0.000010120 -0.000050606 17 1 0.000005584 -0.000027456 -0.000076828 18 1 -0.000059492 -0.000138708 -0.000083451 19 1 -0.000033476 -0.000052245 -0.000168413 ------------------------------------------------------------------- Cartesian Forces: Max 0.001920386 RMS 0.000620647 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 = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008702677 at pt 36 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 = 0.26895 NET REACTION COORDINATE UP TO THIS POINT = 6.99215 # 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 1.821210 -0.280792 -0.477924 2 8 0 3.194430 -0.450282 -0.019110 3 8 0 1.350612 1.347936 -0.309715 4 6 0 -2.855811 -1.108707 -0.327718 5 6 0 -1.619635 -1.558552 0.142801 6 6 0 -0.620411 -0.630682 0.462789 7 6 0 -0.874137 0.752333 0.335982 8 6 0 -2.123584 1.193354 -0.108284 9 6 0 -3.108231 0.261569 -0.452097 10 1 0 -3.625405 -1.829626 -0.601834 11 1 0 -1.430295 -2.625033 0.246634 12 1 0 -2.324853 2.259314 -0.207766 13 1 0 -4.072638 0.604597 -0.823317 14 6 0 0.275376 1.693007 0.572087 15 6 0 0.754531 -1.047796 0.819436 16 1 0 0.637358 1.670821 1.617466 17 1 0 0.056104 2.742066 0.288531 18 1 0 1.056160 -0.716934 1.831169 19 1 0 0.909802 -2.139657 0.824086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.457729 0.000000 3 O 1.703676 2.591854 0.000000 4 C 4.752108 6.093782 4.871285 0.000000 5 C 3.722550 4.942641 4.180288 1.397097 0.000000 6 C 2.639862 3.849387 2.897693 2.418765 1.400637 7 C 2.999113 4.257418 2.391897 2.798393 2.435832 8 C 4.227427 5.566935 3.483462 2.425652 2.808913 9 C 4.959254 6.357495 4.591486 1.398872 2.425420 10 H 5.663908 6.982286 5.911259 1.089559 2.156635 11 H 4.073418 5.117445 4.881338 2.158987 1.088124 12 H 4.869801 6.151422 3.788145 3.411726 3.898247 13 H 5.969979 7.387137 5.497998 2.159096 3.410252 14 C 2.718089 3.669343 1.432753 4.296927 3.787873 15 C 1.846413 2.648261 2.714743 3.788700 2.520986 16 H 3.098541 3.703522 2.080147 4.869471 4.206840 17 H 3.583395 4.487184 1.994303 4.866977 4.617862 18 H 2.471322 2.840217 2.988943 4.485287 3.273956 19 H 2.445664 2.963864 3.693660 4.070547 2.683260 6 7 8 9 10 6 C 0.000000 7 C 1.411803 0.000000 8 C 2.431617 1.397494 0.000000 9 C 2.796852 2.419317 1.398556 0.000000 10 H 3.406007 3.887865 3.411373 2.159396 0.000000 11 H 2.163348 3.424018 3.897011 3.411183 2.484166 12 H 3.421527 2.161303 1.089347 2.159714 4.308847 13 H 3.885596 3.405321 2.157943 1.088831 2.484857 14 C 2.492771 1.503992 2.543142 3.814022 5.385455 15 C 1.480421 2.475228 3.763903 4.272255 4.670665 16 H 2.865690 2.184133 3.290743 4.505388 5.945551 17 H 3.444338 2.196960 2.703149 4.088326 5.936887 18 H 2.165823 2.849627 4.185863 4.849013 5.392090 19 H 2.179241 3.432825 4.602141 4.851713 4.764186 11 12 13 14 15 11 H 0.000000 12 H 4.986338 0.000000 13 H 4.307816 2.484300 0.000000 14 C 4.654106 2.773097 4.694360 0.000000 15 C 2.754858 4.634084 5.360093 2.793344 0.000000 16 H 4.960720 3.528809 5.410944 1.106499 2.835747 17 H 5.569281 2.479580 4.780323 1.108607 3.890079 18 H 3.511987 4.944346 5.924298 2.828909 1.106369 19 H 2.458678 5.556857 5.921957 3.892982 1.102855 16 17 18 19 16 H 0.000000 17 H 1.803188 0.000000 18 H 2.433607 3.917209 0.000000 19 H 3.901720 4.984659 1.749221 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2601152 0.7258334 0.5970793 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8245316665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000518 -0.000208 -0.000056 Rot= 1.000000 -0.000071 -0.000117 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749847460438E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.96D-08 Max=1.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.48D-09 Max=5.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002027096 0.000093854 0.000160283 2 8 0.000493244 0.001263569 0.001835203 3 8 0.000632326 -0.000085759 0.000000307 4 6 -0.000988497 0.000166349 0.001080867 5 6 -0.000645845 -0.000034738 -0.000208715 6 6 -0.000147326 -0.000320939 -0.001056990 7 6 0.000032976 -0.000251712 -0.000906744 8 6 -0.000159015 -0.000053972 -0.000110272 9 6 -0.000738123 0.000244543 0.001065152 10 1 -0.000098659 0.000046851 0.000184665 11 1 -0.000067131 -0.000004702 -0.000029477 12 1 0.000006638 -0.000003356 -0.000015272 13 1 -0.000060304 0.000034291 0.000178152 14 6 -0.000008311 -0.000238269 -0.000632332 15 6 -0.000155172 -0.000646675 -0.001178960 16 1 -0.000045906 -0.000013963 -0.000045910 17 1 0.000002694 -0.000023580 -0.000064431 18 1 -0.000051699 -0.000131658 -0.000087633 19 1 -0.000028986 -0.000040134 -0.000167893 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027096 RMS 0.000573483 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 23 Maximum DWI gradient std dev = 0.009189015 at pt 36 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 = 0.26904 NET REACTION COORDINATE UP TO THIS POINT = 7.26119 # 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 1.829079 -0.280136 -0.477484 2 8 0 3.198637 -0.441434 -0.004388 3 8 0 1.354811 1.347150 -0.310527 4 6 0 -2.865937 -1.106865 -0.316967 5 6 0 -1.625831 -1.559163 0.140833 6 6 0 -0.621625 -0.633589 0.452189 7 6 0 -0.873714 0.749816 0.327223 8 6 0 -2.125204 1.193270 -0.108939 9 6 0 -3.115899 0.263828 -0.441376 10 1 0 -3.640460 -1.826203 -0.581141 11 1 0 -1.438029 -2.626069 0.243180 12 1 0 -2.324269 2.259614 -0.208942 13 1 0 -4.083084 0.608953 -0.803264 14 6 0 0.275145 1.690597 0.565715 15 6 0 0.752875 -1.054225 0.807022 16 1 0 0.632539 1.669000 1.612817 17 1 0 0.056104 2.739495 0.281038 18 1 0 1.050836 -0.732274 1.822951 19 1 0 0.906389 -2.146464 0.803360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.457919 0.000000 3 O 1.703192 2.586977 0.000000 4 C 4.769950 6.108974 4.882309 0.000000 5 C 3.735589 4.954382 4.187434 1.397146 0.000000 6 C 2.644839 3.852245 2.900235 2.419200 1.400735 7 C 3.002240 4.255947 2.393712 2.798428 2.435530 8 C 4.235930 5.570141 3.489243 2.425404 2.808496 9 C 4.974937 6.368808 4.601951 1.398841 2.425399 10 H 5.684798 7.001677 5.924199 1.089550 2.156684 11 H 4.086166 5.131529 4.888048 2.158858 1.088133 12 H 4.875730 6.151422 3.791904 3.411489 3.897847 13 H 5.987510 7.400336 5.509848 2.159158 3.410299 14 C 2.717860 3.662974 1.432283 4.297828 3.788823 15 C 1.845910 2.648707 2.716219 3.789713 2.521312 16 H 3.098418 3.695151 2.079547 4.865062 4.205711 17 H 3.582871 4.480546 1.993794 4.867281 4.618119 18 H 2.470241 2.834925 2.994685 4.478916 3.267693 19 H 2.444402 2.968836 3.694208 4.070178 2.682537 6 7 8 9 10 6 C 0.000000 7 C 1.411728 0.000000 8 C 2.431672 1.397539 0.000000 9 C 2.797358 2.419570 1.398519 0.000000 10 H 3.406386 3.887915 3.411187 2.159381 0.000000 11 H 2.163371 3.423757 3.896607 3.411065 2.483947 12 H 3.421508 2.161266 1.089365 2.159598 4.308687 13 H 3.886100 3.405569 2.157964 1.088817 2.485003 14 C 2.493778 1.503937 2.542473 3.814326 5.386569 15 C 1.480572 2.475998 3.764779 4.273543 4.671653 16 H 2.867386 2.183220 3.285712 4.499445 5.940405 17 H 3.444751 2.196706 2.702036 4.088082 5.937469 18 H 2.164684 2.852664 4.186544 4.845728 5.383735 19 H 2.178748 3.432771 4.601812 4.851564 4.763743 11 12 13 14 15 11 H 0.000000 12 H 4.985953 0.000000 13 H 4.307752 2.484216 0.000000 14 C 4.655384 2.771431 4.694489 0.000000 15 C 2.754755 4.634925 5.361500 2.796516 0.000000 16 H 4.960925 3.522832 5.403540 1.106624 2.842488 17 H 5.569843 2.477205 4.779937 1.108697 3.892873 18 H 3.503796 4.946850 5.920560 2.837718 1.106592 19 H 2.457665 5.556567 5.921859 3.895893 1.102981 16 17 18 19 16 H 0.000000 17 H 1.803294 0.000000 18 H 2.446477 3.926853 0.000000 19 H 3.909985 4.986824 1.749390 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2701296 0.7233076 0.5948229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7370946187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000497 -0.000211 -0.000074 Rot= 1.000000 -0.000090 -0.000119 0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752866025399E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=7.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002031043 0.000194988 0.000135754 2 8 0.000425913 0.000998773 0.001825853 3 8 0.000427483 -0.000107062 -0.000184704 4 6 -0.000870060 0.000154520 0.000971398 5 6 -0.000579858 -0.000017281 -0.000189517 6 6 -0.000138284 -0.000274946 -0.000959991 7 6 -0.000005624 -0.000214784 -0.000770963 8 6 -0.000179415 -0.000040623 -0.000028985 9 6 -0.000667158 0.000225447 0.000978928 10 1 -0.000084453 0.000042655 0.000164138 11 1 -0.000059751 -0.000002904 -0.000027517 12 1 0.000001305 -0.000002024 -0.000004224 13 1 -0.000053173 0.000030734 0.000160571 14 6 -0.000018846 -0.000220326 -0.000575200 15 6 -0.000126312 -0.000575911 -0.001143455 16 1 -0.000033381 -0.000015809 -0.000042417 17 1 0.000001191 -0.000020191 -0.000055222 18 1 -0.000044903 -0.000125094 -0.000089874 19 1 -0.000025716 -0.000030161 -0.000164574 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031043 RMS 0.000535265 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009669122 at pt 36 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 = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 7.53031 # 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 1.837454 -0.279122 -0.477118 2 8 0 3.202571 -0.433746 0.011429 3 8 0 1.357802 1.346148 -0.312801 4 6 0 -2.875589 -1.105006 -0.306561 5 6 0 -1.631793 -1.559645 0.138824 6 6 0 -0.622834 -0.636271 0.441764 7 6 0 -0.873586 0.747492 0.319171 8 6 0 -2.127152 1.193284 -0.108793 9 6 0 -3.123374 0.266098 -0.430646 10 1 0 -3.654650 -1.822818 -0.561326 11 1 0 -1.445385 -2.626958 0.239555 12 1 0 -2.324295 2.259997 -0.208814 13 1 0 -4.093152 0.613219 -0.783531 14 6 0 0.274890 1.688202 0.559384 15 6 0 0.751358 -1.060444 0.794082 16 1 0 0.628842 1.666843 1.607763 17 1 0 0.056034 2.737034 0.274040 18 1 0 1.045953 -0.747926 1.814176 19 1 0 0.903135 -2.152998 0.781562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.458126 0.000000 3 O 1.702518 2.583857 0.000000 4 C 4.787895 6.123376 4.891809 0.000000 5 C 3.748973 4.965375 4.193480 1.397173 0.000000 6 C 2.650456 3.854858 2.902115 2.419629 1.400853 7 C 3.006285 4.255007 2.395177 2.798447 2.435218 8 C 4.245203 5.573834 3.494266 2.425161 2.808080 9 C 4.990915 6.379874 4.611001 1.398829 2.425376 10 H 5.705549 7.019903 5.935384 1.089539 2.156715 11 H 4.099144 5.144484 4.893723 2.158717 1.088141 12 H 4.882547 6.152316 3.795230 3.411264 3.897445 13 H 6.005185 7.413209 5.520115 2.159227 3.410333 14 C 2.717776 3.657080 1.431924 4.298533 3.789568 15 C 1.845539 2.648346 2.717471 3.790534 2.521502 16 H 3.097459 3.685761 2.079133 4.860948 4.204578 17 H 3.582582 4.474763 1.993376 4.867523 4.618278 18 H 2.469064 2.828358 3.001071 4.472530 3.261291 19 H 2.443079 2.972598 3.694371 4.069527 2.681611 6 7 8 9 10 6 C 0.000000 7 C 1.411633 0.000000 8 C 2.431740 1.397610 0.000000 9 C 2.797869 2.419817 1.398471 0.000000 10 H 3.406757 3.887942 3.410998 2.159376 0.000000 11 H 2.163403 3.423479 3.896203 3.410951 2.483727 12 H 3.421489 2.161248 1.089378 2.159483 4.308537 13 H 3.886603 3.405817 2.157986 1.088802 2.485143 14 C 2.494578 1.503873 2.541892 3.814543 5.387443 15 C 1.480694 2.476816 3.765674 4.274719 4.672393 16 H 2.868899 2.182421 3.281208 4.494032 5.935569 17 H 3.445022 2.196475 2.701116 4.087877 5.937951 18 H 2.163523 2.855861 4.187446 4.842598 5.375321 19 H 2.178189 3.432694 4.601411 4.851211 4.762958 11 12 13 14 15 11 H 0.000000 12 H 4.985563 0.000000 13 H 4.307682 2.484156 0.000000 14 C 4.656420 2.769989 4.694550 0.000000 15 C 2.754478 4.635813 5.362769 2.799493 0.000000 16 H 4.960961 3.517499 5.396817 1.106723 2.848716 17 H 5.570265 2.475212 4.779622 1.108768 3.895479 18 H 3.495277 4.949611 5.917026 2.846710 1.106818 19 H 2.456411 5.556228 5.921517 3.898574 1.103118 16 17 18 19 16 H 0.000000 17 H 1.803395 0.000000 18 H 2.459206 3.936610 0.000000 19 H 3.917784 4.988745 1.749548 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2798518 0.7208156 0.5926171 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6514601797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000469 -0.000211 -0.000092 Rot= 1.000000 -0.000107 -0.000121 0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755658123316E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.89D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.18D-08 Max=8.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.61D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001975373 0.000239623 0.000119762 2 8 0.000343539 0.000821220 0.001805270 3 8 0.000277403 -0.000126656 -0.000334094 4 6 -0.000761875 0.000143886 0.000867692 5 6 -0.000515184 -0.000005553 -0.000185121 6 6 -0.000126198 -0.000236441 -0.000873662 7 6 -0.000027404 -0.000183661 -0.000657301 8 6 -0.000185519 -0.000028467 0.000042820 9 6 -0.000600742 0.000208969 0.000910539 10 1 -0.000072525 0.000038367 0.000144791 11 1 -0.000052628 -0.000001662 -0.000027697 12 1 -0.000002187 -0.000000827 0.000005567 13 1 -0.000046712 0.000027649 0.000147020 14 6 -0.000017237 -0.000202039 -0.000532256 15 6 -0.000103785 -0.000519812 -0.001095564 16 1 -0.000022446 -0.000016351 -0.000040036 17 1 0.000000646 -0.000017439 -0.000048439 18 1 -0.000039230 -0.000118663 -0.000090318 19 1 -0.000023289 -0.000022140 -0.000158973 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975373 RMS 0.000502146 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 = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010202996 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 7.79949 # 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 1.846092 -0.277925 -0.476799 2 8 0 3.206085 -0.426819 0.028194 3 8 0 1.359782 1.344911 -0.316451 4 6 0 -2.884696 -1.103135 -0.296611 5 6 0 -1.637439 -1.560022 0.136650 6 6 0 -0.624004 -0.638751 0.431557 7 6 0 -0.873640 0.745352 0.311806 8 6 0 -2.129314 1.193398 -0.107835 9 6 0 -3.130590 0.268385 -0.419870 10 1 0 -3.667911 -1.819471 -0.542589 11 1 0 -1.452266 -2.627730 0.235535 12 1 0 -2.324795 2.260473 -0.207360 13 1 0 -4.102816 0.617422 -0.763977 14 6 0 0.274710 1.685846 0.553044 15 6 0 0.749959 -1.066494 0.780831 16 1 0 0.626296 1.664483 1.602298 17 1 0 0.055981 2.734678 0.267385 18 1 0 1.041470 -0.763780 1.805008 19 1 0 0.899999 -2.159288 0.759070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.458345 0.000000 3 O 1.701706 2.581984 0.000000 4 C 4.805600 6.136816 4.899889 0.000000 5 C 3.762323 4.975503 4.198483 1.397180 0.000000 6 C 2.656441 3.857097 2.903418 2.420043 1.400985 7 C 3.010969 4.254243 2.396320 2.798467 2.434916 8 C 4.254971 5.577642 3.498609 2.424933 2.807674 9 C 5.006901 6.390424 4.618770 1.398830 2.425343 10 H 5.725812 7.036839 5.944926 1.089527 2.156733 11 H 4.111954 5.156281 4.898385 2.158570 1.088149 12 H 4.890026 6.153670 3.798192 3.411057 3.897048 13 H 6.022758 7.425497 5.528968 2.159297 3.410348 14 C 2.717759 3.651271 1.431656 4.299090 3.790166 15 C 1.845259 2.647301 2.718599 3.791166 2.521549 16 H 3.095721 3.675140 2.078875 4.857224 4.203576 17 H 3.582469 4.469388 1.993041 4.867697 4.618355 18 H 2.467816 2.820669 3.008071 4.466178 3.254838 19 H 2.441719 2.975510 3.694259 4.068641 2.680507 6 7 8 9 10 6 C 0.000000 7 C 1.411524 0.000000 8 C 2.431805 1.397698 0.000000 9 C 2.798356 2.420055 1.398416 0.000000 10 H 3.407115 3.887963 3.410816 2.159379 0.000000 11 H 2.163442 3.423201 3.895808 3.410837 2.483515 12 H 3.421462 2.161244 1.089388 2.159370 4.308397 13 H 3.887081 3.406060 2.158003 1.088788 2.485276 14 C 2.495235 1.503807 2.541378 3.814685 5.388128 15 C 1.480787 2.477669 3.766571 4.275774 4.672900 16 H 2.870326 2.181738 3.277174 4.489147 5.931163 17 H 3.445193 2.196266 2.700342 4.087683 5.938325 18 H 2.162361 2.859158 4.188483 4.839580 5.366933 19 H 2.177587 3.432605 4.600953 4.850685 4.761891 11 12 13 14 15 11 H 0.000000 12 H 4.985177 0.000000 13 H 4.307604 2.484109 0.000000 14 C 4.657274 2.768725 4.694551 0.000000 15 C 2.754015 4.636738 5.363900 2.802343 0.000000 16 H 4.961003 3.512692 5.390741 1.106798 2.854529 17 H 5.570569 2.473529 4.779338 1.108824 3.897966 18 H 3.486585 4.952522 5.913635 2.855872 1.107047 19 H 2.454929 5.555859 5.920975 3.901088 1.103260 16 17 18 19 16 H 0.000000 17 H 1.803488 0.000000 18 H 2.471826 3.946477 0.000000 19 H 3.925196 4.990493 1.749698 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2892373 0.7184114 0.5905019 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5703594393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000437 -0.000209 -0.000108 Rot= 1.000000 -0.000124 -0.000121 0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758257783859E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=9.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001888423 0.000246248 0.000113530 2 8 0.000259367 0.000707176 0.001770528 3 8 0.000164955 -0.000146969 -0.000453238 4 6 -0.000665473 0.000135396 0.000771107 5 6 -0.000455462 0.000002552 -0.000189782 6 6 -0.000113028 -0.000204538 -0.000796750 7 6 -0.000038908 -0.000157822 -0.000561252 8 6 -0.000182492 -0.000017369 0.000104941 9 6 -0.000539897 0.000195508 0.000854077 10 1 -0.000062547 0.000034343 0.000126950 11 1 -0.000046199 -0.000000736 -0.000029161 12 1 -0.000004287 0.000000166 0.000014076 13 1 -0.000040785 0.000025043 0.000136250 14 6 -0.000009179 -0.000185192 -0.000498782 15 6 -0.000086058 -0.000474327 -0.001039447 16 1 -0.000013100 -0.000016113 -0.000038513 17 1 0.000000719 -0.000015287 -0.000043400 18 1 -0.000034620 -0.000112295 -0.000089328 19 1 -0.000021429 -0.000015784 -0.000151806 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888423 RMS 0.000472410 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 = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010802785 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 8.06869 # 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 1.854831 -0.276678 -0.476493 2 8 0 3.209108 -0.420312 0.045745 3 8 0 1.360899 1.343407 -0.321379 4 6 0 -2.893239 -1.101244 -0.287187 5 6 0 -1.642736 -1.560308 0.134223 6 6 0 -0.625116 -0.641056 0.421588 7 6 0 -0.873801 0.743377 0.305095 8 6 0 -2.131601 1.193616 -0.106078 9 6 0 -3.137511 0.270705 -0.409024 10 1 0 -3.680246 -1.816145 -0.525046 11 1 0 -1.458643 -2.628406 0.230964 12 1 0 -2.325651 2.261054 -0.204595 13 1 0 -4.112067 0.621597 -0.744500 14 6 0 0.274669 1.683536 0.546660 15 6 0 0.748659 -1.072410 0.767441 16 1 0 0.624887 1.662014 1.596427 17 1 0 0.056008 2.732413 0.260951 18 1 0 1.037330 -0.779749 1.795586 19 1 0 0.896946 -2.165359 0.736193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.458572 0.000000 3 O 1.700796 2.580962 0.000000 4 C 4.822853 6.149240 4.906647 0.000000 5 C 3.775401 4.984758 4.202494 1.397170 0.000000 6 C 2.662603 3.858919 2.904195 2.420438 1.401126 7 C 3.016094 4.253420 2.397163 2.798492 2.434630 8 C 4.265045 5.581307 3.502335 2.424722 2.807282 9 C 5.022714 6.400304 4.625372 1.398841 2.425299 10 H 5.745380 7.052471 5.952932 1.089514 2.156742 11 H 4.124346 5.167000 4.902062 2.158419 1.088156 12 H 4.898004 6.155157 3.800838 3.410868 3.896662 13 H 6.040082 7.437047 5.536551 2.159365 3.410346 14 C 2.717755 3.645274 1.431459 4.299529 3.790656 15 C 1.845041 2.645730 2.719658 3.791634 2.521464 16 H 3.093265 3.663181 2.078751 4.853948 4.202798 17 H 3.582487 4.464082 1.992784 4.867796 4.618359 18 H 2.466522 2.812074 3.015631 4.459897 3.248408 19 H 2.440342 2.977919 3.693935 4.067574 2.679262 6 7 8 9 10 6 C 0.000000 7 C 1.411406 0.000000 8 C 2.431862 1.397799 0.000000 9 C 2.798813 2.420283 1.398355 0.000000 10 H 3.407458 3.887984 3.410645 2.159389 0.000000 11 H 2.163485 3.422931 3.895424 3.410723 2.483313 12 H 3.421427 2.161249 1.089396 2.159259 4.308267 13 H 3.887529 3.406296 2.158016 1.088774 2.485400 14 C 2.495793 1.503741 2.540911 3.814761 5.388662 15 C 1.480857 2.478552 3.767467 4.276721 4.673207 16 H 2.871739 2.181169 3.273552 4.484776 5.927260 17 H 3.445290 2.196078 2.699674 4.087473 5.938582 18 H 2.161211 2.862498 4.189585 4.836637 5.358636 19 H 2.176959 3.432512 4.600461 4.850028 4.760606 11 12 13 14 15 11 H 0.000000 12 H 4.984801 0.000000 13 H 4.307518 2.484069 0.000000 14 C 4.657991 2.767594 4.694493 0.000000 15 C 2.753382 4.637695 5.364912 2.805111 0.000000 16 H 4.961179 3.508305 5.385271 1.106853 2.860002 17 H 5.570767 2.472086 4.779050 1.108867 3.900381 18 H 3.477852 4.955487 5.910338 2.865177 1.107278 19 H 2.453257 5.555479 5.920287 3.903479 1.103406 16 17 18 19 16 H 0.000000 17 H 1.803572 0.000000 18 H 2.484347 3.956435 0.000000 19 H 3.932278 4.992114 1.749840 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2982749 0.7161233 0.5884999 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4953560038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000404 -0.000206 -0.000122 Rot= 1.000000 -0.000139 -0.000122 0.000049 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760689719957E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.77D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001787204 0.000229517 0.000115288 2 8 0.000180255 0.000636980 0.001722961 3 8 0.000079051 -0.000168101 -0.000546716 4 6 -0.000580738 0.000128907 0.000682399 5 6 -0.000402288 0.000008321 -0.000199094 6 6 -0.000099945 -0.000177939 -0.000728057 7 6 -0.000044098 -0.000136567 -0.000479395 8 6 -0.000174067 -0.000007412 0.000157654 9 6 -0.000484795 0.000184687 0.000805508 10 1 -0.000054211 0.000030725 0.000110755 11 1 -0.000040620 0.000000043 -0.000031228 12 1 -0.000005386 0.000000932 0.000021359 13 1 -0.000035344 0.000022832 0.000127351 14 6 0.000001796 -0.000170435 -0.000471520 15 6 -0.000071887 -0.000436572 -0.000979027 16 1 -0.000005230 -0.000015452 -0.000037609 17 1 0.000001157 -0.000013637 -0.000039587 18 1 -0.000030903 -0.000106047 -0.000087296 19 1 -0.000019950 -0.000010783 -0.000143749 ------------------------------------------------------------------- Cartesian Forces: Max 0.001787204 RMS 0.000445327 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 = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011453481 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 8.33791 # 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 1.863564 -0.275480 -0.476166 2 8 0 3.211612 -0.413963 0.063924 3 8 0 1.361274 1.341608 -0.327481 4 6 0 -2.901225 -1.099324 -0.278330 5 6 0 -1.647681 -1.560513 0.131488 6 6 0 -0.626158 -0.643211 0.411868 7 6 0 -0.874014 0.741546 0.299006 8 6 0 -2.133947 1.193940 -0.103549 9 6 0 -3.144121 0.273069 -0.398102 10 1 0 -3.691689 -1.812826 -0.508752 11 1 0 -1.464529 -2.629003 0.225748 12 1 0 -2.326763 2.261744 -0.200561 13 1 0 -4.120904 0.625776 -0.725047 14 6 0 0.274804 1.681269 0.540214 15 6 0 0.747441 -1.078219 0.754043 16 1 0 0.624570 1.659504 1.590165 17 1 0 0.056156 2.730219 0.254646 18 1 0 1.033474 -0.795761 1.786022 19 1 0 0.893949 -2.171237 0.713167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.458804 0.000000 3 O 1.699816 2.580500 0.000000 4 C 4.839533 6.160653 4.912175 0.000000 5 C 3.788060 4.993183 4.205564 1.397147 0.000000 6 C 2.668811 3.860324 2.904485 2.420814 1.401272 7 C 3.021518 4.252389 2.397723 2.798519 2.434359 8 C 4.275293 5.584658 3.505498 2.424525 2.806904 9 C 5.038244 6.409432 4.630912 1.398859 2.425247 10 H 5.764142 7.066848 5.959509 1.089501 2.156742 11 H 4.136177 5.176764 4.904791 2.158266 1.088164 12 H 4.906354 6.156538 3.803206 3.410694 3.896288 13 H 6.057067 7.447773 5.542991 2.159431 3.410329 14 C 2.717729 3.638914 1.431321 4.299869 3.791063 15 C 1.844867 2.643792 2.720670 3.791966 2.521268 16 H 3.090145 3.649859 2.078739 4.851148 4.202306 17 H 3.582602 4.458606 1.992598 4.867810 4.618291 18 H 2.465205 2.802798 3.023689 4.453713 3.242055 19 H 2.438968 2.980116 3.693430 4.066375 2.677912 6 7 8 9 10 6 C 0.000000 7 C 1.411285 0.000000 8 C 2.431914 1.397905 0.000000 9 C 2.799242 2.420499 1.398290 0.000000 10 H 3.407788 3.888005 3.410482 2.159405 0.000000 11 H 2.163533 3.422671 3.895055 3.410607 2.483119 12 H 3.421387 2.161261 1.089402 2.159149 4.308147 13 H 3.887949 3.406520 2.158025 1.088761 2.485515 14 C 2.496280 1.503676 2.540472 3.814775 5.389071 15 C 1.480909 2.479460 3.768364 4.277578 4.673347 16 H 2.873187 2.180709 3.270295 4.480897 5.923902 17 H 3.445331 2.195906 2.699076 4.087229 5.938719 18 H 2.160081 2.865840 4.190697 4.833745 5.350474 19 H 2.176320 3.432424 4.599956 4.849284 4.759161 11 12 13 14 15 11 H 0.000000 12 H 4.984436 0.000000 13 H 4.307427 2.484033 0.000000 14 C 4.658606 2.766559 4.694379 0.000000 15 C 2.752606 4.638680 5.365826 2.807825 0.000000 16 H 4.961579 3.504248 5.380364 1.106891 2.865192 17 H 5.570869 2.470827 4.778736 1.108897 3.902752 18 H 3.469185 4.958431 5.907101 2.874595 1.107510 19 H 2.451437 5.555107 5.919501 3.905772 1.103551 16 17 18 19 16 H 0.000000 17 H 1.803645 0.000000 18 H 2.496776 3.966460 0.000000 19 H 3.939070 4.993638 1.749977 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3069671 0.7139640 0.5866223 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4272262146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000371 -0.000201 -0.000135 Rot= 1.000000 -0.000154 -0.000121 0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762973238106E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.88D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001681464 0.000200324 0.000122401 2 8 0.000108850 0.000595506 0.001665461 3 8 0.000012702 -0.000189152 -0.000618192 4 6 -0.000507003 0.000124057 0.000601939 5 6 -0.000355770 0.000012570 -0.000209877 6 6 -0.000087612 -0.000155714 -0.000666578 7 6 -0.000045482 -0.000119026 -0.000409356 8 6 -0.000162462 0.000001314 0.000201503 9 6 -0.000435195 0.000175597 0.000762256 10 1 -0.000047236 0.000027555 0.000096241 11 1 -0.000035878 0.000000765 -0.000033425 12 1 -0.000005769 0.000001450 0.000027468 13 1 -0.000030382 0.000020916 0.000119711 14 6 0.000013660 -0.000157787 -0.000448381 15 6 -0.000060354 -0.000404567 -0.000917482 16 1 0.000001290 -0.000014578 -0.000037132 17 1 0.000001792 -0.000012386 -0.000036629 18 1 -0.000027897 -0.000099993 -0.000084583 19 1 -0.000018717 -0.000006852 -0.000135343 ------------------------------------------------------------------- Cartesian Forces: Max 0.001681464 RMS 0.000420541 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012133629 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 8.60715 # 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 1.872222 -0.274394 -0.475792 2 8 0 3.213591 -0.407583 0.082584 3 8 0 1.361006 1.339492 -0.334643 4 6 0 -2.908677 -1.097369 -0.270054 5 6 0 -1.652285 -1.560646 0.128421 6 6 0 -0.627127 -0.645240 0.402404 7 6 0 -0.874244 0.739841 0.293502 8 6 0 -2.136300 1.194365 -0.100291 9 6 0 -3.150412 0.275488 -0.387110 10 1 0 -3.702292 -1.809501 -0.493717 11 1 0 -1.469957 -2.629531 0.219848 12 1 0 -2.328047 2.262545 -0.195322 13 1 0 -4.129328 0.629979 -0.705594 14 6 0 0.275132 1.679039 0.533695 15 6 0 0.746296 -1.083942 0.740732 16 1 0 0.625278 1.657000 1.583536 17 1 0 0.056453 2.728079 0.248402 18 1 0 1.029852 -0.811764 1.776398 19 1 0 0.890988 -2.176940 0.690162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.459039 0.000000 3 O 1.698791 2.580392 0.000000 4 C 4.855575 6.171088 4.916569 0.000000 5 C 3.800220 5.000841 4.207749 1.397114 0.000000 6 C 2.674977 3.861332 2.904319 2.421175 1.401423 7 C 3.027138 4.251055 2.398018 2.798545 2.434100 8 C 4.285616 5.587577 3.508152 2.424341 2.806540 9 C 5.053423 6.417768 4.635488 1.398883 2.425190 10 H 5.782048 7.080038 5.964767 1.089488 2.156736 11 H 4.147378 5.185703 4.906623 2.158110 1.088171 12 H 4.914975 6.157643 3.805331 3.410533 3.895928 13 H 6.073657 7.457629 5.548403 2.159494 3.410302 14 C 2.717657 3.632084 1.431232 4.300127 3.791404 15 C 1.844725 2.641623 2.721642 3.792188 2.520984 16 H 3.086419 3.635206 2.078826 4.848833 4.202131 17 H 3.582781 4.452797 1.992480 4.867735 4.618154 18 H 2.463883 2.793043 3.032171 4.447645 3.235817 19 H 2.437612 2.982325 3.692754 4.065088 2.676492 6 7 8 9 10 6 C 0.000000 7 C 1.411161 0.000000 8 C 2.431964 1.398016 0.000000 9 C 2.799650 2.420702 1.398222 0.000000 10 H 3.408105 3.888022 3.410327 2.159425 0.000000 11 H 2.163585 3.422421 3.894699 3.410493 2.482930 12 H 3.421347 2.161276 1.089406 2.159042 4.308033 13 H 3.888349 3.406734 2.158028 1.088748 2.485622 14 C 2.496714 1.503612 2.540049 3.814733 5.389377 15 C 1.480951 2.480393 3.769265 4.278365 4.673354 16 H 2.874700 2.180353 3.267357 4.477484 5.921105 17 H 3.445327 2.195751 2.698524 4.086938 5.938732 18 H 2.158974 2.869154 4.191782 4.830889 5.342480 19 H 2.175680 3.432346 4.599455 4.848488 4.757605 11 12 13 14 15 11 H 0.000000 12 H 4.984083 0.000000 13 H 4.307331 2.484002 0.000000 14 C 4.659142 2.765589 4.694213 0.000000 15 C 2.751716 4.639693 5.366665 2.810502 0.000000 16 H 4.962258 3.500450 5.375981 1.106913 2.870144 17 H 5.570882 2.469706 4.778378 1.108918 3.905097 18 H 3.460660 4.961304 5.903901 2.884097 1.107740 19 H 2.449509 5.554754 5.918657 3.907983 1.103693 16 17 18 19 16 H 0.000000 17 H 1.803707 0.000000 18 H 2.509118 3.976528 0.000000 19 H 3.945607 4.995079 1.750114 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3153203 0.7119371 0.5848735 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3662461526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000339 -0.000195 -0.000146 Rot= 1.000000 -0.000166 -0.000121 0.000047 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765124092588E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001576536 0.000166164 0.000132429 2 8 0.000045532 0.000571781 0.001601015 3 8 -0.000038470 -0.000208969 -0.000670503 4 6 -0.000443181 0.000120303 0.000529838 5 6 -0.000315519 0.000015759 -0.000220068 6 6 -0.000076331 -0.000137015 -0.000611451 7 6 -0.000044455 -0.000104544 -0.000349432 8 6 -0.000149162 0.000008679 0.000237007 9 6 -0.000390625 0.000167532 0.000722745 10 1 -0.000041383 0.000024819 0.000083385 11 1 -0.000031889 0.000001477 -0.000035443 12 1 -0.000005652 0.000001721 0.000032466 13 1 -0.000025884 0.000019209 0.000112938 14 6 0.000025240 -0.000146968 -0.000428081 15 6 -0.000050773 -0.000376954 -0.000857154 16 1 0.000006590 -0.000013610 -0.000036939 17 1 0.000002505 -0.000011433 -0.000034288 18 1 -0.000025434 -0.000094206 -0.000081481 19 1 -0.000017645 -0.000003746 -0.000126983 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601015 RMS 0.000397785 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012826940 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 8.87639 # 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 1.880757 -0.273455 -0.475355 2 8 0 3.215050 -0.401044 0.101596 3 8 0 1.360184 1.337052 -0.342747 4 6 0 -2.915625 -1.095375 -0.262352 5 6 0 -1.656571 -1.560713 0.125020 6 6 0 -0.628020 -0.647160 0.393193 7 6 0 -0.874464 0.738243 0.288540 8 6 0 -2.138621 1.194885 -0.096358 9 6 0 -3.156386 0.277962 -0.376061 10 1 0 -3.712118 -1.806165 -0.479912 11 1 0 -1.474971 -2.629996 0.213268 12 1 0 -2.329432 2.263449 -0.188964 13 1 0 -4.137345 0.634216 -0.686139 14 6 0 0.275659 1.676841 0.527100 15 6 0 0.745213 -1.089595 0.727573 16 1 0 0.626932 1.654537 1.576568 17 1 0 0.056911 2.725977 0.242166 18 1 0 1.026423 -0.827722 1.766775 19 1 0 0.888054 -2.182483 0.667292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.459276 0.000000 3 O 1.697738 2.580494 0.000000 4 C 4.870955 6.180592 4.919929 0.000000 5 C 3.811847 5.007801 4.209116 1.397074 0.000000 6 C 2.681044 3.861966 2.903732 2.421523 1.401575 7 C 3.032872 4.249358 2.398071 2.798566 2.433851 8 C 4.295936 5.589988 3.510350 2.424165 2.806190 9 C 5.068208 6.425293 4.639200 1.398911 2.425130 10 H 5.799093 7.092120 5.968825 1.089475 2.156725 11 H 4.157932 5.193938 4.907619 2.157953 1.088178 12 H 4.923779 6.158346 3.807247 3.410382 3.895580 13 H 6.089815 7.466592 5.552901 2.159556 3.410269 14 C 2.717520 3.624732 1.431183 4.300315 3.791693 15 C 1.844608 2.639326 2.722570 3.792324 2.520632 16 H 3.082145 3.619297 2.078996 4.846994 4.202286 17 H 3.582994 4.446556 1.992425 4.867570 4.617950 18 H 2.462569 2.782977 3.041007 4.441704 3.229720 19 H 2.436286 2.984702 3.691911 4.063744 2.675027 6 7 8 9 10 6 C 0.000000 7 C 1.411038 0.000000 8 C 2.432017 1.398128 0.000000 9 C 2.800042 2.420892 1.398150 0.000000 10 H 3.408411 3.888034 3.410177 2.159447 0.000000 11 H 2.163640 3.422179 3.894357 3.410379 2.482745 12 H 3.421309 2.161295 1.089410 2.158938 4.307926 13 H 3.888733 3.406935 2.158028 1.088736 2.485721 14 C 2.497108 1.503549 2.539632 3.814642 5.389598 15 C 1.480988 2.481349 3.770174 4.279099 4.673253 16 H 2.876298 2.180092 3.264697 4.474507 5.918862 17 H 3.445286 2.195609 2.698000 4.086595 5.938627 18 H 2.157895 2.872420 4.192816 4.828061 5.334672 19 H 2.175046 3.432282 4.598971 4.847666 4.755972 11 12 13 14 15 11 H 0.000000 12 H 4.983743 0.000000 13 H 4.307232 2.483974 0.000000 14 C 4.659618 2.764662 4.693998 0.000000 15 C 2.750738 4.640731 5.367446 2.813155 0.000000 16 H 4.963246 3.496851 5.372079 1.106921 2.874899 17 H 5.570812 2.468692 4.777970 1.108929 3.907425 18 H 3.452325 4.964073 5.900724 2.893662 1.107970 19 H 2.447507 5.554431 5.917787 3.910123 1.103830 16 17 18 19 16 H 0.000000 17 H 1.803757 0.000000 18 H 2.521385 3.986623 0.000000 19 H 3.951922 4.996450 1.750253 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3233409 0.7100414 0.5832535 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3123771830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000177 -0.000120 0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767155252688E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.76D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001474992 0.000131877 0.000143397 2 8 -0.000010055 0.000558130 0.001532164 3 8 -0.000077288 -0.000226524 -0.000705948 4 6 -0.000388135 0.000117208 0.000465983 5 6 -0.000280846 0.000018163 -0.000228387 6 6 -0.000066187 -0.000121237 -0.000562032 7 6 -0.000041870 -0.000092517 -0.000298363 8 6 -0.000135071 0.000014594 0.000264754 9 6 -0.000350583 0.000159918 0.000685983 10 1 -0.000036446 0.000022484 0.000072127 11 1 -0.000028554 0.000002192 -0.000037089 12 1 -0.000005193 0.000001764 0.000036411 13 1 -0.000021820 0.000017643 0.000106784 14 6 0.000035829 -0.000137594 -0.000409811 15 6 -0.000042711 -0.000352788 -0.000799510 16 1 0.000010788 -0.000012600 -0.000036910 17 1 0.000003215 -0.000010704 -0.000032406 18 1 -0.000023384 -0.000088755 -0.000078219 19 1 -0.000016678 -0.000001254 -0.000118928 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532164 RMS 0.000376767 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013528521 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.14565 # 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 1.889141 -0.272679 -0.474842 2 8 0 3.215996 -0.394271 0.120853 3 8 0 1.358893 1.334293 -0.351667 4 6 0 -2.922106 -1.093343 -0.255201 5 6 0 -1.660564 -1.560720 0.121303 6 6 0 -0.628837 -0.648990 0.384230 7 6 0 -0.874654 0.736735 0.284073 8 6 0 -2.140880 1.195488 -0.091813 9 6 0 -3.162046 0.280489 -0.364971 10 1 0 -3.721235 -1.802813 -0.467272 11 1 0 -1.479619 -2.630404 0.206046 12 1 0 -2.330863 2.264445 -0.181586 13 1 0 -4.144961 0.638489 -0.666690 14 6 0 0.276381 1.674673 0.520429 15 6 0 0.744187 -1.095190 0.714601 16 1 0 0.629434 1.652147 1.569291 17 1 0 0.057534 2.723901 0.235894 18 1 0 1.023155 -0.843616 1.757188 19 1 0 0.885140 -2.187878 0.644624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.459514 0.000000 3 O 1.696671 2.580705 0.000000 4 C 4.885676 6.189217 4.922365 0.000000 5 C 3.822936 5.014123 4.209741 1.397028 0.000000 6 C 2.686973 3.862251 2.902762 2.421860 1.401729 7 C 3.038655 4.247261 2.397910 2.798582 2.433608 8 C 4.306192 5.591840 3.512151 2.423996 2.805853 9 C 5.082573 6.432009 4.642151 1.398941 2.425070 10 H 5.815297 7.103172 5.971809 1.089463 2.156710 11 H 4.167855 5.201571 4.907853 2.157794 1.088185 12 H 4.932689 6.158561 3.808990 3.410238 3.895244 13 H 6.105523 7.474657 5.556599 2.159615 3.410232 14 C 2.717304 3.616840 1.431168 4.300445 3.791942 15 C 1.844510 2.636979 2.723450 3.792391 2.520228 16 H 3.077385 3.602235 2.079236 4.845609 4.202770 17 H 3.583214 4.439832 1.992429 4.867317 4.617680 18 H 2.461272 2.772734 3.050128 4.435894 3.223772 19 H 2.434997 2.987348 3.690898 4.062366 2.673537 6 7 8 9 10 6 C 0.000000 7 C 1.410918 0.000000 8 C 2.432075 1.398240 0.000000 9 C 2.800425 2.421070 1.398077 0.000000 10 H 3.408708 3.888039 3.410030 2.159469 0.000000 11 H 2.163697 3.421943 3.894026 3.410267 2.482561 12 H 3.421277 2.161314 1.089413 2.158836 4.307823 13 H 3.889108 3.407126 2.158025 1.088724 2.485813 14 C 2.497474 1.503487 2.539214 3.814506 5.389749 15 C 1.481025 2.482328 3.771091 4.279793 4.673067 16 H 2.877994 2.179919 3.262276 4.471928 5.917150 17 H 3.445214 2.195478 2.697491 4.086195 5.938407 18 H 2.156843 2.875632 4.193790 4.825255 5.327056 19 H 2.174422 3.432235 4.598512 4.846838 4.754291 11 12 13 14 15 11 H 0.000000 12 H 4.983414 0.000000 13 H 4.307131 2.483950 0.000000 14 C 4.660050 2.763760 4.693739 0.000000 15 C 2.749695 4.641791 5.368182 2.815793 0.000000 16 H 4.964553 3.493399 5.368609 1.106918 2.879501 17 H 5.570665 2.467758 4.777506 1.108933 3.909745 18 H 3.444203 4.966721 5.897563 2.903279 1.108197 19 H 2.445458 5.554140 5.916909 3.912201 1.103962 16 17 18 19 16 H 0.000000 17 H 1.803794 0.000000 18 H 2.533606 3.996741 0.000000 19 H 3.958054 4.997756 1.750397 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3310347 0.7082724 0.5817591 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2653673423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000281 -0.000183 -0.000166 Rot= 1.000000 -0.000187 -0.000118 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769077205078E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001378364 0.000100284 0.000154257 2 8 -0.000058960 0.000549421 0.001460547 3 8 -0.000105726 -0.000241080 -0.000726504 4 6 -0.000340740 0.000114398 0.000410076 5 6 -0.000251057 0.000019967 -0.000234176 6 6 -0.000057171 -0.000107885 -0.000517681 7 6 -0.000038294 -0.000082492 -0.000255163 8 6 -0.000120789 0.000019037 0.000285321 9 6 -0.000314576 0.000152408 0.000651340 10 1 -0.000032249 0.000020503 0.000062378 11 1 -0.000025766 0.000002905 -0.000038264 12 1 -0.000004504 0.000001608 0.000039365 13 1 -0.000018153 0.000016173 0.000101091 14 6 0.000045026 -0.000129296 -0.000393039 15 6 -0.000035821 -0.000331383 -0.000745420 16 1 0.000013993 -0.000011570 -0.000036941 17 1 0.000003866 -0.000010134 -0.000030884 18 1 -0.000021660 -0.000083668 -0.000074976 19 1 -0.000015784 0.000000802 -0.000111327 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460547 RMS 0.000357192 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 = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014252112 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 9.41491 # 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 1.897354 -0.272064 -0.474251 2 8 0 3.216439 -0.387225 0.140266 3 8 0 1.357217 1.331231 -0.361276 4 6 0 -2.928162 -1.091275 -0.248560 5 6 0 -1.664293 -1.560673 0.117296 6 6 0 -0.629581 -0.650742 0.375501 7 6 0 -0.874797 0.735301 0.280048 8 6 0 -2.143052 1.196163 -0.086724 9 6 0 -3.167403 0.283062 -0.353853 10 1 0 -3.729716 -1.799445 -0.455708 11 1 0 -1.483950 -2.630760 0.198238 12 1 0 -2.332289 2.265517 -0.173299 13 1 0 -4.152189 0.642792 -0.647255 14 6 0 0.277287 1.672532 0.513680 15 6 0 0.743214 -1.100741 0.701828 16 1 0 0.632681 1.649856 1.561736 17 1 0 0.058317 2.721840 0.229547 18 1 0 1.020022 -0.859446 1.747656 19 1 0 0.882245 -2.193140 0.622181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.459753 0.000000 3 O 1.695602 2.580958 0.000000 4 C 4.899759 6.197015 4.923993 0.000000 5 C 3.833507 5.019867 4.209711 1.396978 0.000000 6 C 2.692744 3.862207 2.901452 2.422188 1.401882 7 C 3.044433 4.244740 2.397565 2.798591 2.433370 8 C 4.316334 5.593101 3.513617 2.423831 2.805526 9 C 5.096510 6.437925 4.644448 1.398972 2.425011 10 H 5.830707 7.113271 5.973854 1.089452 2.156691 11 H 4.177188 5.208692 4.907408 2.157635 1.088191 12 H 4.941636 6.158226 3.810601 3.410099 3.894919 13 H 6.120772 7.481832 5.559612 2.159673 3.410194 14 C 2.716998 3.608414 1.431183 4.300528 3.792159 15 C 1.844426 2.634635 2.724276 3.792403 2.519783 16 H 3.072201 3.584143 2.079531 4.844643 4.203569 17 H 3.583413 4.432605 1.992488 4.866979 4.617348 18 H 2.460000 2.762416 3.059471 4.430211 3.217971 19 H 2.433751 2.990324 3.689713 4.060972 2.672037 6 7 8 9 10 6 C 0.000000 7 C 1.410801 0.000000 8 C 2.432140 1.398350 0.000000 9 C 2.800801 2.421237 1.398001 0.000000 10 H 3.408998 3.888038 3.409885 2.159492 0.000000 11 H 2.163755 3.421714 3.893707 3.410157 2.482377 12 H 3.421252 2.161334 1.089415 2.158736 4.307722 13 H 3.889477 3.407307 2.158019 1.088712 2.485899 14 C 2.497821 1.503424 2.538789 3.814332 5.389844 15 C 1.481065 2.483326 3.772017 4.280455 4.672812 16 H 2.879794 2.179822 3.260053 4.469703 5.915933 17 H 3.445115 2.195356 2.696988 4.085739 5.938079 18 H 2.155819 2.878790 4.194700 4.822467 5.319626 19 H 2.173812 3.432204 4.598080 4.846015 4.752581 11 12 13 14 15 11 H 0.000000 12 H 4.983095 0.000000 13 H 4.307029 2.483930 0.000000 14 C 4.660449 2.762871 4.693441 0.000000 15 C 2.748603 4.642871 5.368882 2.818428 0.000000 16 H 4.966178 3.490047 5.365519 1.106905 2.883998 17 H 5.570448 2.466883 4.776985 1.108930 3.912066 18 H 3.436295 4.969250 5.894411 2.912948 1.108423 19 H 2.443382 5.553885 5.916038 3.914227 1.104087 16 17 18 19 16 H 0.000000 17 H 1.803821 0.000000 18 H 2.545820 4.006886 0.000000 19 H 3.964047 4.999005 1.750548 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3384079 0.7066241 0.5803847 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2248272661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000255 -0.000177 -0.000174 Rot= 1.000000 -0.000196 -0.000117 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770898146151E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001286909 0.000072803 0.000164250 2 8 -0.000101734 0.000542271 0.001387405 3 8 -0.000125301 -0.000252140 -0.000733963 4 6 -0.000299905 0.000111551 0.000361639 5 6 -0.000225523 0.000021309 -0.000237168 6 6 -0.000049225 -0.000096516 -0.000477824 7 6 -0.000034134 -0.000074153 -0.000218950 8 6 -0.000106735 0.000022056 0.000299263 9 6 -0.000282128 0.000144853 0.000618391 10 1 -0.000028645 0.000018829 0.000054034 11 1 -0.000023432 0.000003598 -0.000038939 12 1 -0.000003673 0.000001286 0.000041411 13 1 -0.000014845 0.000014773 0.000095760 14 6 0.000052620 -0.000121749 -0.000377388 15 6 -0.000029848 -0.000312199 -0.000695226 16 1 0.000016309 -0.000010526 -0.000036927 17 1 0.000004423 -0.000009669 -0.000029645 18 1 -0.000020190 -0.000078949 -0.000071876 19 1 -0.000014943 0.000002571 -0.000104246 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387405 RMS 0.000338738 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 = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015005173 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 9.68418 # 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 1.905389 -0.271600 -0.473578 2 8 0 3.216392 -0.379890 0.159766 3 8 0 1.355234 1.327888 -0.371453 4 6 0 -2.933834 -1.089175 -0.242377 5 6 0 -1.667791 -1.560578 0.113034 6 6 0 -0.630254 -0.652432 0.366986 7 6 0 -0.874883 0.733928 0.276407 8 6 0 -2.145118 1.196893 -0.081161 9 6 0 -3.172470 0.285670 -0.342718 10 1 0 -3.737633 -1.796062 -0.445111 11 1 0 -1.488012 -2.631065 0.189914 12 1 0 -2.333672 2.266648 -0.164217 13 1 0 -4.159045 0.647116 -0.627841 14 6 0 0.278363 1.670419 0.506853 15 6 0 0.742287 -1.106261 0.689251 16 1 0 0.636562 1.647689 1.553931 17 1 0 0.059249 2.719787 0.223088 18 1 0 1.017000 -0.875223 1.738179 19 1 0 0.879366 -2.198280 0.599955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.459993 0.000000 3 O 1.694539 2.581203 0.000000 4 C 4.913244 6.204038 4.924932 0.000000 5 C 3.843591 5.025082 4.209114 1.396926 0.000000 6 C 2.698345 3.861852 2.899848 2.422509 1.402036 7 C 3.050160 4.241783 2.397067 2.798593 2.433136 8 C 4.326323 5.593754 3.514810 2.423669 2.805209 9 C 5.110022 6.443059 4.646197 1.399004 2.424953 10 H 5.845382 7.122491 5.975097 1.089441 2.156670 11 H 4.185985 5.215374 4.906373 2.157476 1.088198 12 H 4.950560 6.157300 3.812118 3.409964 3.894602 13 H 6.135568 7.488133 5.562055 2.159729 3.410154 14 C 2.716597 3.599480 1.431223 4.300572 3.792354 15 C 1.844353 2.632331 2.725046 3.792372 2.519306 16 H 3.066657 3.565150 2.079871 4.844056 4.204664 17 H 3.583570 4.424880 1.992596 4.866559 4.616958 18 H 2.458753 2.752102 3.068982 4.424643 3.212306 19 H 2.432549 2.993660 3.688353 4.059573 2.670536 6 7 8 9 10 6 C 0.000000 7 C 1.410688 0.000000 8 C 2.432211 1.398460 0.000000 9 C 2.801174 2.421396 1.397924 0.000000 10 H 3.409281 3.888029 3.409742 2.159514 0.000000 11 H 2.163815 3.421489 3.893396 3.410049 2.482193 12 H 3.421233 2.161353 1.089416 2.158639 4.307624 13 H 3.889842 3.407480 2.158012 1.088701 2.485980 14 C 2.498156 1.503362 2.538355 3.814124 5.389893 15 C 1.481109 2.484345 3.772950 4.281092 4.672503 16 H 2.881704 2.179792 3.257988 4.467784 5.915164 17 H 3.444994 2.195241 2.696481 4.085226 5.937651 18 H 2.154821 2.881903 4.195552 4.819695 5.312366 19 H 2.173217 3.432188 4.597676 4.845205 4.750855 11 12 13 14 15 11 H 0.000000 12 H 4.982785 0.000000 13 H 4.306926 2.483912 0.000000 14 C 4.660826 2.761982 4.693108 0.000000 15 C 2.747472 4.643968 5.369554 2.821072 0.000000 16 H 4.968108 3.486750 5.362753 1.106885 2.888441 17 H 5.570165 2.466052 4.776405 1.108921 3.914395 18 H 3.428585 4.971667 5.891265 2.922678 1.108646 19 H 2.441294 5.553661 5.915179 3.916211 1.104206 16 17 18 19 16 H 0.000000 17 H 1.803837 0.000000 18 H 2.558079 4.017075 0.000000 19 H 3.969950 5.000201 1.750707 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3454671 0.7050890 0.5791233 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1902724394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000232 -0.000172 -0.000183 Rot= 1.000000 -0.000203 -0.000116 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772624204219E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001200700 0.000049969 0.000173102 2 8 -0.000139087 0.000534565 0.001313403 3 8 -0.000137263 -0.000259498 -0.000730038 4 6 -0.000264690 0.000108525 0.000320061 5 6 -0.000203586 0.000022285 -0.000237331 6 6 -0.000042271 -0.000086843 -0.000441935 7 6 -0.000029737 -0.000067136 -0.000188928 8 6 -0.000093116 0.000023759 0.000307233 9 6 -0.000252858 0.000137110 0.000586787 10 1 -0.000025520 0.000017405 0.000046964 11 1 -0.000021475 0.000004256 -0.000039113 12 1 -0.000002759 0.000000837 0.000042623 13 1 -0.000011845 0.000013421 0.000090714 14 6 0.000058506 -0.000114705 -0.000362526 15 6 -0.000024621 -0.000294799 -0.000648903 16 1 0.000017839 -0.000009473 -0.000036790 17 1 0.000004861 -0.000009270 -0.000028626 18 1 -0.000018933 -0.000074584 -0.000069006 19 1 -0.000014145 0.000004175 -0.000097689 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313403 RMS 0.000321117 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015815201 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.95346 # 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 1.913246 -0.271269 -0.472825 2 8 0 3.215866 -0.372272 0.179299 3 8 0 1.353018 1.324293 -0.382078 4 6 0 -2.939167 -1.087049 -0.236596 5 6 0 -1.671087 -1.560440 0.108553 6 6 0 -0.630860 -0.654070 0.358661 7 6 0 -0.874900 0.732600 0.273090 8 6 0 -2.147066 1.197664 -0.075193 9 6 0 -3.177263 0.288303 -0.331569 10 1 0 -3.745059 -1.792665 -0.435355 11 1 0 -1.491853 -2.631325 0.181147 12 1 0 -2.334980 2.267821 -0.154456 13 1 0 -4.165548 0.651451 -0.608445 14 6 0 0.279590 1.668335 0.499942 15 6 0 0.741402 -1.111761 0.676849 16 1 0 0.640967 1.645668 1.545902 17 1 0 0.060315 2.717736 0.216480 18 1 0 1.014070 -0.890973 1.728748 19 1 0 0.876502 -2.203310 0.577913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.460234 0.000000 3 O 1.693490 2.581409 0.000000 4 C 4.926176 6.210338 4.925301 0.000000 5 C 3.853233 5.029816 4.208042 1.396873 0.000000 6 C 2.703772 3.861202 2.897997 2.422825 1.402188 7 C 3.055799 4.238385 2.396449 2.798589 2.432904 8 C 4.336129 5.593791 3.515793 2.423508 2.804899 9 C 5.123120 6.447436 4.647502 1.399036 2.424897 10 H 5.859391 7.130903 5.975672 1.089431 2.156646 11 H 4.194310 5.221680 4.904837 2.157316 1.088204 12 H 4.959412 6.155759 3.813579 3.409831 3.894292 13 H 6.149922 7.493585 5.564039 2.159784 3.410115 14 C 2.716095 3.590070 1.431284 4.300585 3.792534 15 C 1.844287 2.630089 2.725758 3.792306 2.518805 16 H 3.060818 3.545390 2.080242 4.843801 4.206031 17 H 3.583664 4.416676 1.992746 4.866063 4.616513 18 H 2.457534 2.741851 3.078616 4.419174 3.206756 19 H 2.431393 2.997368 3.686819 4.058176 2.669043 6 7 8 9 10 6 C 0.000000 7 C 1.410579 0.000000 8 C 2.432289 1.398567 0.000000 9 C 2.801544 2.421546 1.397846 0.000000 10 H 3.409559 3.888016 3.409599 2.159535 0.000000 11 H 2.163875 3.421268 3.893093 3.409942 2.482007 12 H 3.421222 2.161372 1.089417 2.158542 4.307525 13 H 3.890205 3.407646 2.158003 1.088689 2.486056 14 C 2.498488 1.503299 2.537907 3.813887 5.389907 15 C 1.481158 2.485382 3.773892 4.281708 4.672147 16 H 2.883727 2.179816 3.256038 4.466119 5.914790 17 H 3.444854 2.195130 2.695964 4.084656 5.937127 18 H 2.153847 2.884985 4.196354 4.816935 5.305251 19 H 2.172638 3.432186 4.597297 4.844409 4.749123 11 12 13 14 15 11 H 0.000000 12 H 4.982481 0.000000 13 H 4.306822 2.483896 0.000000 14 C 4.661192 2.761086 4.692742 0.000000 15 C 2.746311 4.645080 5.370201 2.823738 0.000000 16 H 4.970326 3.483468 5.360248 1.106860 2.892880 17 H 5.569823 2.465249 4.775767 1.108908 3.916742 18 H 3.421044 4.973989 5.888122 2.932487 1.108867 19 H 2.439206 5.553467 5.914336 3.918165 1.104319 16 17 18 19 16 H 0.000000 17 H 1.803843 0.000000 18 H 2.570445 4.027330 0.000000 19 H 3.975816 5.001349 1.750878 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3522196 0.7036590 0.5779668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1611647236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000209 -0.000114 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774259732601E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.94D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001119485 0.000031773 0.000180728 2 8 -0.000171531 0.000525009 0.001238948 3 8 -0.000142739 -0.000263138 -0.000716381 4 6 -0.000234204 0.000105167 0.000284655 5 6 -0.000184725 0.000022960 -0.000234813 6 6 -0.000036205 -0.000078548 -0.000409488 7 6 -0.000025349 -0.000061197 -0.000164320 8 6 -0.000080111 0.000024284 0.000309856 9 6 -0.000226393 0.000129183 0.000556248 10 1 -0.000022780 0.000016179 0.000041031 11 1 -0.000019824 0.000004864 -0.000038814 12 1 -0.000001810 0.000000301 0.000043084 13 1 -0.000009109 0.000012103 0.000085897 14 6 0.000062677 -0.000107982 -0.000348160 15 6 -0.000020002 -0.000278802 -0.000606198 16 1 0.000018687 -0.000008415 -0.000036466 17 1 0.000005169 -0.000008907 -0.000027766 18 1 -0.000017855 -0.000070541 -0.000066419 19 1 -0.000013381 0.000005710 -0.000091622 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238948 RMS 0.000304085 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 = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016707944 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.22275 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.920930 -0.271053 -0.471992 2 8 0 3.214872 -0.364384 0.198825 3 8 0 1.350641 1.320476 -0.393045 4 6 0 -2.944201 -1.084903 -0.231154 5 6 0 -1.674210 -1.560266 0.103889 6 6 0 -0.631404 -0.655667 0.350498 7 6 0 -0.874844 0.731308 0.270037 8 6 0 -2.148886 1.198462 -0.068888 9 6 0 -3.181800 0.290950 -0.320409 10 1 0 -3.752061 -1.789257 -0.426313 11 1 0 -1.495514 -2.631540 0.172010 12 1 0 -2.336187 2.269018 -0.144125 13 1 0 -4.171719 0.655787 -0.589061 14 6 0 0.280950 1.666281 0.492944 15 6 0 0.740557 -1.117254 0.664594 16 1 0 0.645790 1.643812 1.537675 17 1 0 0.061497 2.715684 0.209690 18 1 0 1.011212 -0.906728 1.719343 19 1 0 0.873653 -2.208239 0.556004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.460476 0.000000 3 O 1.692462 2.581554 0.000000 4 C 4.938609 6.215964 4.925213 0.000000 5 C 3.862478 5.034110 4.206583 1.396818 0.000000 6 C 2.709027 3.860271 2.895946 2.423137 1.402340 7 C 3.061321 4.234547 2.395742 2.798581 2.432674 8 C 4.345730 5.593215 3.516625 2.423348 2.804595 9 C 5.135823 6.451083 4.648464 1.399068 2.424842 10 H 5.872806 7.138572 5.975710 1.089422 2.156621 11 H 4.202229 5.227662 4.902889 2.157156 1.088210 12 H 4.968149 6.153590 3.815022 3.409698 3.893988 13 H 6.163855 7.498216 5.565671 2.159838 3.410076 14 C 2.715492 3.580223 1.431361 4.300573 3.792706 15 C 1.844225 2.627925 2.726414 3.792209 2.518283 16 H 3.054743 3.524990 2.080635 4.843829 4.207643 17 H 3.583682 4.408027 1.992934 4.865493 4.616017 18 H 2.456342 2.731708 3.088338 4.413783 3.201296 19 H 2.430279 3.001447 3.685111 4.056786 2.667561 6 7 8 9 10 6 C 0.000000 7 C 1.410474 0.000000 8 C 2.432372 1.398673 0.000000 9 C 2.801913 2.421691 1.397767 0.000000 10 H 3.409833 3.887998 3.409456 2.159555 0.000000 11 H 2.163935 3.421051 3.892794 3.409837 2.481821 12 H 3.421216 2.161390 1.089418 2.158446 4.307427 13 H 3.890567 3.407806 2.157993 1.088678 2.486129 14 C 2.498825 1.503237 2.537442 3.813622 5.389894 15 C 1.481214 2.486438 3.774840 4.282307 4.671753 16 H 2.885866 2.179885 3.254166 4.464656 5.914753 17 H 3.444698 2.195022 2.695433 4.084031 5.936516 18 H 2.152895 2.888054 4.197120 4.814184 5.298252 19 H 2.172075 3.432194 4.596939 4.843629 4.747391 11 12 13 14 15 11 H 0.000000 12 H 4.982183 0.000000 13 H 4.306718 2.483881 0.000000 14 C 4.661554 2.760173 4.692345 0.000000 15 C 2.745125 4.646205 5.370827 2.826440 0.000000 16 H 4.972812 3.480161 5.357947 1.106832 2.897367 17 H 5.569426 2.464464 4.775071 1.108891 3.919116 18 H 3.413633 4.976239 5.884978 2.942399 1.109086 19 H 2.437126 5.553295 5.913510 3.920099 1.104425 16 17 18 19 16 H 0.000000 17 H 1.803843 0.000000 18 H 2.582981 4.037682 0.000000 19 H 3.981695 5.002454 1.751060 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3586728 0.7023259 0.5769064 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1369434107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775807646295E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001042876 0.000017898 0.000187142 2 8 -0.000199464 0.000512862 0.001164291 3 8 -0.000142784 -0.000263197 -0.000694573 4 6 -0.000207672 0.000101414 0.000254682 5 6 -0.000168451 0.000023383 -0.000229833 6 6 -0.000030930 -0.000071381 -0.000379980 7 6 -0.000021174 -0.000056103 -0.000144364 8 6 -0.000067815 0.000023798 0.000307776 9 6 -0.000202405 0.000121074 0.000526518 10 1 -0.000020350 0.000015099 0.000036093 11 1 -0.000018425 0.000005411 -0.000038085 12 1 -0.000000859 -0.000000290 0.000042878 13 1 -0.000006596 0.000010810 0.000081259 14 6 0.000065197 -0.000101450 -0.000334019 15 6 -0.000015875 -0.000263885 -0.000566733 16 1 0.000018955 -0.000007360 -0.000035914 17 1 0.000005346 -0.000008560 -0.000027012 18 1 -0.000016928 -0.000066774 -0.000064138 19 1 -0.000012646 0.000007250 -0.000085988 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164291 RMS 0.000287445 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017710674 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.49204 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.928449 -0.270930 -0.471081 2 8 0 3.213421 -0.356249 0.218316 3 8 0 1.348165 1.316471 -0.404257 4 6 0 -2.948977 -1.082741 -0.225987 5 6 0 -1.677188 -1.560060 0.099079 6 6 0 -0.631891 -0.657233 0.342470 7 6 0 -0.874709 0.730040 0.267191 8 6 0 -2.150573 1.199274 -0.062307 9 6 0 -3.186099 0.293602 -0.309236 10 1 0 -3.758703 -1.785841 -0.417857 11 1 0 -1.499034 -2.631714 0.162575 12 1 0 -2.337274 2.270224 -0.133327 13 1 0 -4.177581 0.660111 -0.569679 14 6 0 0.282424 1.664259 0.485852 15 6 0 0.739746 -1.122752 0.652451 16 1 0 0.650931 1.642138 1.529270 17 1 0 0.062776 2.713625 0.202691 18 1 0 1.008411 -0.922525 1.709939 19 1 0 0.870817 -2.213076 0.534167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.460720 0.000000 3 O 1.691460 2.581622 0.000000 4 C 4.950595 6.220960 4.924776 0.000000 5 C 3.871376 5.037999 4.204822 1.396763 0.000000 6 C 2.714117 3.859071 2.893739 2.423446 1.402491 7 C 3.066705 4.230274 2.394976 2.798569 2.432445 8 C 4.355113 5.592033 3.517361 2.423187 2.804293 9 C 5.148153 6.454027 4.649175 1.399099 2.424788 10 H 5.885701 7.145555 5.975334 1.089413 2.156596 11 H 4.209805 5.233362 4.900613 2.156996 1.088216 12 H 4.976739 6.150791 3.816478 3.409566 3.893687 13 H 6.177391 7.502055 5.567049 2.159890 3.410038 14 C 2.714788 3.569982 1.431451 4.300544 3.792875 15 C 1.844163 2.625846 2.727015 3.792088 2.517742 16 H 3.048489 3.504070 2.081039 4.844093 4.209472 17 H 3.583612 4.398970 1.993151 4.864855 4.615473 18 H 2.455177 2.721705 3.098122 4.408446 3.195897 19 H 2.429206 3.005888 3.683233 4.055406 2.666094 6 7 8 9 10 6 C 0.000000 7 C 1.410373 0.000000 8 C 2.432459 1.398777 0.000000 9 C 2.802282 2.421832 1.397687 0.000000 10 H 3.410104 3.887977 3.409312 2.159574 0.000000 11 H 2.163995 3.420835 3.892499 3.409732 2.481634 12 H 3.421216 2.161407 1.089419 2.158351 4.307328 13 H 3.890929 3.407962 2.157982 1.088667 2.486200 14 C 2.499171 1.503175 2.536959 3.813334 5.389860 15 C 1.481277 2.487514 3.775794 4.282891 4.671326 16 H 2.888120 2.179988 3.252333 4.463346 5.915000 17 H 3.444530 2.194915 2.694883 4.083352 5.935821 18 H 2.151962 2.891129 4.197864 4.811439 5.291333 19 H 2.171526 3.432210 4.596598 4.842864 4.745665 11 12 13 14 15 11 H 0.000000 12 H 4.981887 0.000000 13 H 4.306614 2.483866 0.000000 14 C 4.661919 2.759238 4.691919 0.000000 15 C 2.743917 4.647341 5.371434 2.829192 0.000000 16 H 4.975543 3.476794 5.355791 1.106801 2.901951 17 H 5.568978 2.463687 4.774317 1.108871 3.921525 18 H 3.406309 4.978441 5.881828 2.952439 1.109303 19 H 2.435063 5.553141 5.912698 3.922023 1.104526 16 17 18 19 16 H 0.000000 17 H 1.803836 0.000000 18 H 2.595752 4.048161 0.000000 19 H 3.987638 5.003518 1.751255 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3648336 0.7010816 0.5759338 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1170514189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000179 -0.000161 -0.000206 Rot= 1.000000 -0.000217 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777269765395E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000970426 0.000007868 0.000192391 2 8 -0.000223196 0.000497754 0.001089603 3 8 -0.000138396 -0.000259911 -0.000666110 4 6 -0.000184411 0.000097230 0.000229393 5 6 -0.000154330 0.000023595 -0.000222662 6 6 -0.000026352 -0.000065119 -0.000352925 7 6 -0.000017367 -0.000051654 -0.000128326 8 6 -0.000056286 0.000022475 0.000301617 9 6 -0.000180599 0.000112823 0.000497375 10 1 -0.000018172 0.000014123 0.000032006 11 1 -0.000017226 0.000005889 -0.000036972 12 1 0.000000067 -0.000000904 0.000042090 13 1 -0.000004269 0.000009536 0.000076758 14 6 0.000066182 -0.000095024 -0.000319867 15 6 -0.000012146 -0.000249758 -0.000530062 16 1 0.000018741 -0.000006322 -0.000035113 17 1 0.000005398 -0.000008215 -0.000026309 18 1 -0.000016130 -0.000063236 -0.000062169 19 1 -0.000011934 0.000008851 -0.000080719 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089603 RMS 0.000271056 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018853404 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 10.76134 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.935813 -0.270879 -0.470092 2 8 0 3.211524 -0.347894 0.237753 3 8 0 1.345646 1.312308 -0.415630 4 6 0 -2.953529 -1.080570 -0.221036 5 6 0 -1.680045 -1.559827 0.094156 6 6 0 -0.632324 -0.658775 0.334546 7 6 0 -0.874492 0.728786 0.264498 8 6 0 -2.152122 1.200087 -0.055507 9 6 0 -3.190176 0.296249 -0.298046 10 1 0 -3.765042 -1.782419 -0.409861 11 1 0 -1.502448 -2.631850 0.152908 12 1 0 -2.338226 2.271422 -0.122158 13 1 0 -4.183153 0.664415 -0.550285 14 6 0 0.283993 1.662272 0.478661 15 6 0 0.738965 -1.128265 0.640382 16 1 0 0.656300 1.640660 1.520708 17 1 0 0.064131 2.711560 0.195457 18 1 0 1.005650 -0.938404 1.700506 19 1 0 0.867992 -2.217827 0.512334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.460964 0.000000 3 O 1.690486 2.581605 0.000000 4 C 4.962186 6.225366 4.924088 0.000000 5 C 3.879974 5.041513 4.202839 1.396708 0.000000 6 C 2.719050 3.857614 2.891418 2.423753 1.402641 7 C 3.071932 4.225575 2.394178 2.798555 2.432217 8 C 4.364268 5.590255 3.518048 2.423025 2.803994 9 C 5.160136 6.456297 4.649719 1.399129 2.424734 10 H 5.898146 7.151905 5.974655 1.089404 2.156569 11 H 4.217102 5.238815 4.898088 2.156836 1.088222 12 H 4.985154 6.147365 3.817976 3.409432 3.893387 13 H 6.190553 7.505133 5.568260 2.159942 3.410000 14 C 2.713985 3.559389 1.431552 4.300501 3.793048 15 C 1.844101 2.623859 2.727567 3.791943 2.517185 16 H 3.042108 3.482742 2.081447 4.844547 4.211494 17 H 3.583446 4.389549 1.993393 4.864153 4.614884 18 H 2.454035 2.711868 3.107948 4.403139 3.190531 19 H 2.428170 3.010679 3.681186 4.054037 2.664645 6 7 8 9 10 6 C 0.000000 7 C 1.410276 0.000000 8 C 2.432550 1.398881 0.000000 9 C 2.802651 2.421970 1.397607 0.000000 10 H 3.410373 3.887955 3.409168 2.159591 0.000000 11 H 2.164055 3.420622 3.892205 3.409626 2.481446 12 H 3.421219 2.161423 1.089420 2.158255 4.307227 13 H 3.891291 3.408116 2.157971 1.088656 2.486269 14 C 2.499533 1.503113 2.536455 3.813023 5.389810 15 C 1.481347 2.488608 3.776754 4.283461 4.670868 16 H 2.890491 2.180116 3.250507 4.462140 5.915475 17 H 3.444351 2.194806 2.694310 4.082620 5.935050 18 H 2.151046 2.894231 4.198601 4.808694 5.284460 19 H 2.170990 3.432230 4.596267 4.842110 4.743947 11 12 13 14 15 11 H 0.000000 12 H 4.981593 0.000000 13 H 4.306509 2.483852 0.000000 14 C 4.662293 2.758275 4.691465 0.000000 15 C 2.742687 4.648489 5.372023 2.832005 0.000000 16 H 4.978496 3.473336 5.353726 1.106771 2.906674 17 H 5.568484 2.462909 4.773505 1.108850 3.923980 18 H 3.399026 4.980623 5.878670 2.962636 1.109519 19 H 2.433020 5.552997 5.911898 3.923947 1.104622 16 17 18 19 16 H 0.000000 17 H 1.803824 0.000000 18 H 2.608821 4.058802 0.000000 19 H 3.993690 5.004544 1.751464 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3707077 0.6999184 0.5750406 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1009533452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000166 -0.000159 -0.000213 Rot= 1.000000 -0.000220 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778647133839E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000901699 0.000001136 0.000196545 2 8 -0.000242999 0.000479575 0.001015018 3 8 -0.000130526 -0.000253587 -0.000632375 4 6 -0.000163847 0.000092617 0.000208047 5 6 -0.000141972 0.000023629 -0.000213577 6 6 -0.000022387 -0.000059582 -0.000327878 7 6 -0.000014039 -0.000047683 -0.000115510 8 6 -0.000045557 0.000020490 0.000291989 9 6 -0.000160706 0.000104467 0.000468627 10 1 -0.000016192 0.000013217 0.000028637 11 1 -0.000016186 0.000006296 -0.000035529 12 1 0.000000952 -0.000001519 0.000040801 13 1 -0.000002102 0.000008281 0.000072355 14 6 0.000065797 -0.000088651 -0.000305504 15 6 -0.000008726 -0.000236184 -0.000495729 16 1 0.000018136 -0.000005313 -0.000034062 17 1 0.000005337 -0.000007864 -0.000025609 18 1 -0.000015440 -0.000059876 -0.000060504 19 1 -0.000011242 0.000010551 -0.000075740 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015018 RMS 0.000254827 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020170640 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.03064 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.943034 -0.270879 -0.469026 2 8 0 3.209191 -0.339350 0.257124 3 8 0 1.343136 1.308021 -0.427091 4 6 0 -2.957890 -1.078394 -0.216243 5 6 0 -1.682805 -1.559572 0.089151 6 6 0 -0.632708 -0.660301 0.326700 7 6 0 -0.874191 0.727539 0.261908 8 6 0 -2.153532 1.200891 -0.048540 9 6 0 -3.194050 0.298881 -0.286833 10 1 0 -3.771128 -1.778997 -0.402209 11 1 0 -1.505785 -2.631951 0.143070 12 1 0 -2.339032 2.272602 -0.110706 13 1 0 -4.188454 0.668687 -0.530867 14 6 0 0.285638 1.660323 0.471367 15 6 0 0.738213 -1.133803 0.628348 16 1 0 0.661816 1.639389 1.512007 17 1 0 0.065543 2.709486 0.187968 18 1 0 1.002917 -0.954408 1.691012 19 1 0 0.865178 -2.222496 0.490434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.461210 0.000000 3 O 1.689545 2.581500 0.000000 4 C 4.973433 6.229217 4.923237 0.000000 5 C 3.888315 5.044678 4.200704 1.396653 0.000000 6 C 2.723835 3.855909 2.889022 2.424059 1.402791 7 C 3.076989 4.220460 2.393370 2.798540 2.431990 8 C 4.373188 5.587895 3.518731 2.422861 2.803694 9 C 5.171794 6.457919 4.650171 1.399157 2.424680 10 H 5.910205 7.157664 5.973775 1.089396 2.156542 11 H 4.224177 5.244047 4.895387 2.156676 1.088228 12 H 4.993373 6.143318 3.819538 3.409296 3.893087 13 H 6.203367 7.507478 5.569381 2.159993 3.409962 14 C 2.713087 3.548485 1.431658 4.300448 3.793228 15 C 1.844034 2.621964 2.728075 3.791778 2.516612 16 H 3.035644 3.461107 2.081851 4.845148 4.213682 17 H 3.583182 4.379806 1.993651 4.863391 4.614254 18 H 2.452916 2.702217 3.117803 4.397839 3.185166 19 H 2.427168 3.015803 3.678973 4.052679 2.663215 6 7 8 9 10 6 C 0.000000 7 C 1.410182 0.000000 8 C 2.432642 1.398983 0.000000 9 C 2.803021 2.422108 1.397527 0.000000 10 H 3.410641 3.887932 3.409022 2.159608 0.000000 11 H 2.164114 3.420411 3.891911 3.409521 2.481257 12 H 3.421225 2.161438 1.089421 2.158159 4.307125 13 H 3.891653 3.408268 2.157959 1.088646 2.486337 14 C 2.499916 1.503051 2.535929 3.812692 5.389750 15 C 1.481425 2.489723 3.777720 4.284020 4.670382 16 H 2.892977 2.180260 3.248657 4.460996 5.916128 17 H 3.444164 2.194694 2.693713 4.081838 5.934209 18 H 2.150143 2.897382 4.199348 4.805948 5.277597 19 H 2.170466 3.432250 4.595942 4.841365 4.742239 11 12 13 14 15 11 H 0.000000 12 H 4.981299 0.000000 13 H 4.306404 2.483836 0.000000 14 C 4.662681 2.757279 4.690983 0.000000 15 C 2.741435 4.649648 5.372597 2.834891 0.000000 16 H 4.981649 3.469761 5.351702 1.106742 2.911578 17 H 5.567948 2.462124 4.772639 1.108829 3.926486 18 H 3.391735 4.982810 5.875502 2.973018 1.109733 19 H 2.431004 5.552858 5.911108 3.925877 1.104713 16 17 18 19 16 H 0.000000 17 H 1.803810 0.000000 18 H 2.622246 4.069635 0.000000 19 H 3.999890 5.005532 1.751687 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3762995 0.6988294 0.5742191 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0881493079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000156 -0.000157 -0.000221 Rot= 1.000000 -0.000222 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779940293546E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000836256 -0.000002858 0.000199635 2 8 -0.000259057 0.000458403 0.000940678 3 8 -0.000120043 -0.000244581 -0.000594636 4 6 -0.000145447 0.000087578 0.000189965 5 6 -0.000131074 0.000023506 -0.000202870 6 6 -0.000018944 -0.000054587 -0.000304431 7 6 -0.000011232 -0.000044064 -0.000105259 8 6 -0.000035675 0.000018004 0.000279455 9 6 -0.000142491 0.000096085 0.000440108 10 1 -0.000014373 0.000012354 0.000025850 11 1 -0.000015268 0.000006630 -0.000033807 12 1 0.000001777 -0.000002115 0.000039102 13 1 -0.000000072 0.000007043 0.000068015 14 6 0.000064211 -0.000082310 -0.000290772 15 6 -0.000005565 -0.000222969 -0.000463278 16 1 0.000017228 -0.000004347 -0.000032775 17 1 0.000005177 -0.000007506 -0.000024873 18 1 -0.000014840 -0.000056644 -0.000059128 19 1 -0.000010568 0.000012378 -0.000070979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940678 RMS 0.000238703 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021699064 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.29994 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.950123 -0.270913 -0.467884 2 8 0 3.206428 -0.330647 0.276419 3 8 0 1.340677 1.303640 -0.438577 4 6 0 -2.962087 -1.076221 -0.211554 5 6 0 -1.685485 -1.559299 0.084094 6 6 0 -0.633047 -0.661814 0.318908 7 6 0 -0.873808 0.726294 0.259378 8 6 0 -2.154804 1.201677 -0.041453 9 6 0 -3.197732 0.301491 -0.275594 10 1 0 -3.777003 -1.775578 -0.394794 11 1 0 -1.509071 -2.632019 0.133117 12 1 0 -2.339682 2.273751 -0.099049 13 1 0 -4.193502 0.672919 -0.511413 14 6 0 0.287345 1.658414 0.463967 15 6 0 0.737484 -1.139374 0.616311 16 1 0 0.667406 1.638333 1.503184 17 1 0 0.066994 2.707405 0.180210 18 1 0 1.000200 -0.970574 1.681425 19 1 0 0.862373 -2.227082 0.468398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.461457 0.000000 3 O 1.688638 2.581306 0.000000 4 C 4.984379 6.232542 4.922301 0.000000 5 C 3.896443 5.047513 4.198483 1.396598 0.000000 6 C 2.728482 3.853965 2.886586 2.424366 1.402940 7 C 3.081869 4.214942 2.392575 2.798525 2.431764 8 C 4.381871 5.584968 3.519445 2.422696 2.803392 9 C 5.183150 6.458915 4.650594 1.399185 2.424625 10 H 5.921937 7.162867 5.972783 1.089388 2.156515 11 H 4.231082 5.249075 4.892577 2.156516 1.088234 12 H 5.001378 6.138664 3.821183 3.409157 3.892786 13 H 6.215854 7.509114 5.570480 2.160044 3.409923 14 C 2.712099 3.537313 1.431768 4.300391 3.793420 15 C 1.843962 2.620163 2.728543 3.791593 2.516023 16 H 3.029140 3.439254 2.082246 4.845859 4.216012 17 H 3.582817 4.369789 1.993921 4.862574 4.613586 18 H 2.451817 2.692767 3.127680 4.392522 3.179774 19 H 2.426195 3.021245 3.676598 4.051335 2.661805 6 7 8 9 10 6 C 0.000000 7 C 1.410090 0.000000 8 C 2.432735 1.399085 0.000000 9 C 2.803391 2.422246 1.397446 0.000000 10 H 3.410909 3.887910 3.408874 2.159624 0.000000 11 H 2.164173 3.420200 3.891615 3.409414 2.481068 12 H 3.421232 2.161453 1.089422 2.158061 4.307020 13 H 3.892015 3.408421 2.157947 1.088635 2.486405 14 C 2.500324 1.502991 2.535379 3.812342 5.389684 15 C 1.481509 2.490859 3.778691 4.284567 4.669870 16 H 2.895577 2.180415 3.246758 4.459876 5.916915 17 H 3.443970 2.194579 2.693091 4.081007 5.933302 18 H 2.149251 2.900600 4.200122 4.803198 5.270710 19 H 2.169953 3.432265 4.595617 4.840626 4.740545 11 12 13 14 15 11 H 0.000000 12 H 4.981003 0.000000 13 H 4.306298 2.483819 0.000000 14 C 4.663088 2.756246 4.690475 0.000000 15 C 2.740160 4.650819 5.373155 2.837861 0.000000 16 H 4.984982 3.466047 5.349677 1.106716 2.916696 17 H 5.567373 2.461327 4.771718 1.108807 3.929052 18 H 3.384390 4.985032 5.872320 2.983613 1.109946 19 H 2.429019 5.552716 5.910322 3.927819 1.104801 16 17 18 19 16 H 0.000000 17 H 1.803793 0.000000 18 H 2.636080 4.080692 0.000000 19 H 4.006274 5.006480 1.751925 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3816112 0.6978085 0.5734623 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0781820308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000147 -0.000156 -0.000229 Rot= 1.000000 -0.000224 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781149507583E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000773697 -0.000004646 0.000201656 2 8 -0.000271524 0.000434446 0.000866744 3 8 -0.000107753 -0.000233284 -0.000554006 4 6 -0.000128820 0.000082165 0.000174478 5 6 -0.000121313 0.000023256 -0.000190837 6 6 -0.000015957 -0.000050028 -0.000282228 7 6 -0.000009009 -0.000040674 -0.000096994 8 6 -0.000026615 0.000015169 0.000264582 9 6 -0.000125755 0.000087717 0.000411690 10 1 -0.000012679 0.000011514 0.000023542 11 1 -0.000014442 0.000006893 -0.000031849 12 1 0.000002532 -0.000002677 0.000037060 13 1 0.000001832 0.000005829 0.000063718 14 6 0.000061620 -0.000075996 -0.000275556 15 6 -0.000002621 -0.000209966 -0.000432268 16 1 0.000016092 -0.000003433 -0.000031276 17 1 0.000004934 -0.000007139 -0.000024070 18 1 -0.000014310 -0.000053497 -0.000058019 19 1 -0.000009910 0.000014352 -0.000066369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866744 RMS 0.000222664 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023484902 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.56925 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.957092 -0.270963 -0.466665 2 8 0 3.203244 -0.321818 0.295634 3 8 0 1.338306 1.299192 -0.450038 4 6 0 -2.966143 -1.074054 -0.206922 5 6 0 -1.688102 -1.559012 0.079012 6 6 0 -0.633345 -0.663319 0.311146 7 6 0 -0.873341 0.725044 0.256868 8 6 0 -2.155936 1.202435 -0.034287 9 6 0 -3.201237 0.304070 -0.264325 10 1 0 -3.782703 -1.772167 -0.387519 11 1 0 -1.512327 -2.632057 0.123104 12 1 0 -2.340170 2.274861 -0.087256 13 1 0 -4.198309 0.677103 -0.491914 14 6 0 0.289097 1.656550 0.456458 15 6 0 0.736778 -1.144984 0.604235 16 1 0 0.673010 1.637500 1.494253 17 1 0 0.068466 2.705316 0.172171 18 1 0 0.997490 -0.986943 1.671710 19 1 0 0.859576 -2.231585 0.446159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.461704 0.000000 3 O 1.687768 2.581025 0.000000 4 C 4.995064 6.235363 4.921350 0.000000 5 C 3.904391 5.050033 4.196233 1.396542 0.000000 6 C 2.733002 3.851789 2.884140 2.424673 1.403090 7 C 3.086565 4.209034 2.391808 2.798513 2.431538 8 C 4.390314 5.581488 3.520219 2.422528 2.803087 9 C 5.194224 6.459308 4.651044 1.399211 2.424568 10 H 5.933391 7.167542 5.971758 1.089380 2.156488 11 H 4.237861 5.253911 4.889716 2.156356 1.088241 12 H 5.009155 6.133415 3.822922 3.409016 3.892482 13 H 6.228036 7.510064 5.571612 2.160094 3.409883 14 C 2.711027 3.525912 1.431880 4.300332 3.793628 15 C 1.843884 2.618452 2.728979 3.791388 2.515416 16 H 3.022631 3.417265 2.082628 4.846644 4.218464 17 H 3.582354 4.359543 1.994198 4.861707 4.612884 18 H 2.450737 2.683529 3.137576 4.387166 3.174327 19 H 2.425249 3.026987 3.674064 4.050002 2.660416 6 7 8 9 10 6 C 0.000000 7 C 1.409999 0.000000 8 C 2.432827 1.399187 0.000000 9 C 2.803761 2.422387 1.397365 0.000000 10 H 3.411177 3.887890 3.408725 2.159640 0.000000 11 H 2.164231 3.419989 3.891316 3.409305 2.480877 12 H 3.421239 2.161467 1.089424 2.157963 4.306912 13 H 3.892377 3.408575 2.157935 1.088625 2.486473 14 C 2.500761 1.502930 2.534805 3.811975 5.389615 15 C 1.481600 2.492018 3.779667 4.285103 4.669330 16 H 2.898289 2.180573 3.244788 4.458746 5.917793 17 H 3.443771 2.194459 2.692441 4.080130 5.932336 18 H 2.148369 2.903909 4.200940 4.800442 5.263767 19 H 2.169447 3.432272 4.595285 4.839890 4.738865 11 12 13 14 15 11 H 0.000000 12 H 4.980705 0.000000 13 H 4.306191 2.483799 0.000000 14 C 4.663518 2.755173 4.689940 0.000000 15 C 2.738858 4.652000 5.373697 2.840924 0.000000 16 H 4.988473 3.462175 5.347614 1.106694 2.922057 17 H 5.566764 2.460512 4.770747 1.108787 3.931683 18 H 3.376946 4.987314 5.869126 2.994446 1.110158 19 H 2.427069 5.552564 5.909539 3.929777 1.104885 16 17 18 19 16 H 0.000000 17 H 1.803775 0.000000 18 H 2.650373 4.092001 0.000000 19 H 4.012870 5.007387 1.752179 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3866431 0.6968503 0.5727641 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0706403316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000140 -0.000156 -0.000236 Rot= 1.000000 -0.000225 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782274931467E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000713708 -0.000004754 0.000202681 2 8 -0.000280589 0.000408020 0.000793341 3 8 -0.000094359 -0.000220105 -0.000511482 4 6 -0.000113615 0.000076422 0.000161008 5 6 -0.000112459 0.000022899 -0.000177745 6 6 -0.000013353 -0.000045796 -0.000260966 7 6 -0.000007372 -0.000037431 -0.000090178 8 6 -0.000018398 0.000012120 0.000247864 9 6 -0.000110327 0.000079439 0.000383298 10 1 -0.000011078 0.000010690 0.000021602 11 1 -0.000013679 0.000007085 -0.000029712 12 1 0.000003208 -0.000003195 0.000034748 13 1 0.000003622 0.000004642 0.000059438 14 6 0.000058211 -0.000069725 -0.000259791 15 6 0.000000158 -0.000197053 -0.000402339 16 1 0.000014796 -0.000002583 -0.000029595 17 1 0.000004628 -0.000006766 -0.000023172 18 1 -0.000013837 -0.000050394 -0.000057155 19 1 -0.000009266 0.000016482 -0.000061846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793341 RMS 0.000206717 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025592521 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 11.83855 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.963950 -0.271013 -0.465371 2 8 0 3.199643 -0.312896 0.314766 3 8 0 1.336055 1.294706 -0.461430 4 6 0 -2.970077 -1.071901 -0.202302 5 6 0 -1.690669 -1.558714 0.073930 6 6 0 -0.633606 -0.664820 0.303396 7 6 0 -0.872793 0.723788 0.254346 8 6 0 -2.156931 1.203161 -0.027079 9 6 0 -3.204573 0.306613 -0.253022 10 1 0 -3.788258 -1.768772 -0.380296 11 1 0 -1.515570 -2.632068 0.113077 12 1 0 -2.340494 2.275924 -0.075392 13 1 0 -4.202888 0.681228 -0.472363 14 6 0 0.290881 1.654732 0.448839 15 6 0 0.736091 -1.150637 0.592085 16 1 0 0.678575 1.636894 1.485230 17 1 0 0.069941 2.703222 0.163848 18 1 0 0.994779 -1.003547 1.661835 19 1 0 0.856785 -2.236000 0.423653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.461953 0.000000 3 O 1.686934 2.580664 0.000000 4 C 5.005521 6.237699 4.920442 0.000000 5 C 3.912193 5.052248 4.194004 1.396487 0.000000 6 C 2.737404 3.849387 2.881712 2.424982 1.403240 7 C 3.091073 4.202749 2.391086 2.798504 2.431313 8 C 4.398517 5.577470 3.521078 2.422358 2.802777 9 C 5.205033 6.459114 4.651565 1.399236 2.424510 10 H 5.944612 7.171711 5.970767 1.089372 2.156461 11 H 4.244554 5.258561 4.886858 2.156195 1.088247 12 H 5.016693 6.127587 3.824765 3.408872 3.892173 13 H 6.239928 7.510347 5.572824 2.160143 3.409842 14 C 2.709877 3.514318 1.431991 4.300274 3.793854 15 C 1.843797 2.616830 2.729387 3.791165 2.514791 16 H 3.016147 3.395210 2.082993 4.847473 4.221018 17 H 3.581795 4.349112 1.994475 4.860795 4.612150 18 H 2.449674 2.674512 3.147490 4.381754 3.168799 19 H 2.424325 3.033013 3.671370 4.048681 2.659050 6 7 8 9 10 6 C 0.000000 7 C 1.409910 0.000000 8 C 2.432917 1.399289 0.000000 9 C 2.804131 2.422530 1.397284 0.000000 10 H 3.411447 3.887873 3.408574 2.159655 0.000000 11 H 2.164289 3.419779 3.891012 3.409194 2.480687 12 H 3.421245 2.161481 1.089426 2.157862 4.306802 13 H 3.892739 3.408731 2.157923 1.088614 2.486543 14 C 2.501230 1.502871 2.534206 3.811592 5.389547 15 C 1.481699 2.493199 3.780649 4.285629 4.668763 16 H 2.901110 2.180729 3.242730 4.457578 5.918728 17 H 3.443568 2.194333 2.691765 4.079211 5.931317 18 H 2.147495 2.907325 4.201818 4.797683 5.256740 19 H 2.168948 3.432266 4.594941 4.839153 4.737200 11 12 13 14 15 11 H 0.000000 12 H 4.980402 0.000000 13 H 4.306083 2.483777 0.000000 14 C 4.663974 2.754057 4.689380 0.000000 15 C 2.737529 4.653194 5.374225 2.844086 0.000000 16 H 4.992105 3.458132 5.345479 1.106676 2.927686 17 H 5.566125 2.459679 4.769727 1.108768 3.934383 18 H 3.369360 4.989683 5.865920 3.005542 1.110370 19 H 2.425159 5.552396 5.908753 3.931753 1.104966 16 17 18 19 16 H 0.000000 17 H 1.803758 0.000000 18 H 2.665165 4.103588 0.000000 19 H 4.019703 5.008247 1.752449 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3913936 0.6959503 0.5721191 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0651620828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000134 -0.000156 -0.000244 Rot= 1.000000 -0.000226 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783316741492E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000655969 -0.000003675 0.000202707 2 8 -0.000286359 0.000379511 0.000720646 3 8 -0.000080478 -0.000205437 -0.000467904 4 6 -0.000099577 0.000070433 0.000149037 5 6 -0.000104269 0.000022466 -0.000163868 6 6 -0.000011075 -0.000041843 -0.000240378 7 6 -0.000006311 -0.000034254 -0.000084382 8 6 -0.000011012 0.000008978 0.000229797 9 6 -0.000096076 0.000071295 0.000354874 10 1 -0.000009549 0.000009874 0.000019938 11 1 -0.000012959 0.000007213 -0.000027441 12 1 0.000003800 -0.000003659 0.000032232 13 1 0.000005306 0.000003489 0.000055157 14 6 0.000054171 -0.000063526 -0.000243457 15 6 0.000002792 -0.000184135 -0.000373159 16 1 0.000013396 -0.000001806 -0.000027767 17 1 0.000004274 -0.000006389 -0.000022168 18 1 -0.000013412 -0.000047306 -0.000056512 19 1 -0.000008631 0.000018774 -0.000057351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720646 RMS 0.000190884 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028102376 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 12.10786 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.970704 -0.271050 -0.464001 2 8 0 3.195630 -0.303913 0.333814 3 8 0 1.333948 1.290207 -0.472718 4 6 0 -2.973904 -1.069767 -0.197658 5 6 0 -1.693197 -1.558408 0.068872 6 6 0 -0.633833 -0.666316 0.295643 7 6 0 -0.872166 0.722522 0.251784 8 6 0 -2.157790 1.203849 -0.019862 9 6 0 -3.207749 0.309112 -0.241686 10 1 0 -3.793689 -1.765398 -0.373051 11 1 0 -1.518813 -2.632054 0.103083 12 1 0 -2.340651 2.276933 -0.063513 13 1 0 -4.207248 0.685289 -0.452758 14 6 0 0.292685 1.652966 0.441111 15 6 0 0.735423 -1.156335 0.579830 16 1 0 0.684056 1.636520 1.476128 17 1 0 0.071407 2.701125 0.155235 18 1 0 0.992064 -1.020421 1.651768 19 1 0 0.854001 -2.240319 0.400823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.462201 0.000000 3 O 1.686137 2.580228 0.000000 4 C 5.015778 6.239563 4.919626 0.000000 5 C 3.919874 5.054165 4.191841 1.396431 0.000000 6 C 2.741698 3.846762 2.879327 2.425294 1.403391 7 C 3.095390 4.196101 2.390420 2.798499 2.431088 8 C 4.406479 5.572930 3.522041 2.422185 2.802461 9 C 5.215591 6.458349 4.652197 1.399260 2.424448 10 H 5.955634 7.175387 5.969868 1.089364 2.156435 11 H 4.251194 5.263027 4.884048 2.156033 1.088254 12 H 5.023982 6.121197 3.826716 3.408725 3.891859 13 H 6.251544 7.509981 5.574152 2.160193 3.409799 14 C 2.708655 3.502568 1.432098 4.300221 3.794103 15 C 1.843701 2.615295 2.729773 3.790921 2.514147 16 H 3.009715 3.373154 2.083337 4.848321 4.223656 17 H 3.581147 4.338539 1.994749 4.859843 4.611389 18 H 2.448626 2.665725 3.157424 4.376267 3.163166 19 H 2.423420 3.039306 3.668519 4.047373 2.657708 6 7 8 9 10 6 C 0.000000 7 C 1.409822 0.000000 8 C 2.433004 1.399392 0.000000 9 C 2.804501 2.422678 1.397202 0.000000 10 H 3.411719 3.887861 3.408422 2.159670 0.000000 11 H 2.164346 3.419568 3.890702 3.409081 2.480496 12 H 3.421248 2.161494 1.089428 2.157759 4.306690 13 H 3.893101 3.408891 2.157911 1.088604 2.486614 14 C 2.501733 1.502814 2.533581 3.811193 5.389483 15 C 1.481804 2.494405 3.781638 4.286144 4.668169 16 H 2.904037 2.180880 3.240568 4.456349 5.919689 17 H 3.443362 2.194202 2.691062 4.078251 5.930252 18 H 2.146627 2.910869 4.202774 4.794920 5.249602 19 H 2.168455 3.432242 4.594579 4.838412 4.735553 11 12 13 14 15 11 H 0.000000 12 H 4.980094 0.000000 13 H 4.305974 2.483752 0.000000 14 C 4.664460 2.752897 4.688794 0.000000 15 C 2.736168 4.654402 5.374738 2.847356 0.000000 16 H 4.995859 3.453908 5.343247 1.106663 2.933603 17 H 5.565458 2.458823 4.768661 1.108750 3.937157 18 H 3.361591 4.992166 5.862706 3.016922 1.110580 19 H 2.423294 5.552205 5.907963 3.933747 1.105045 16 17 18 19 16 H 0.000000 17 H 1.803742 0.000000 18 H 2.680495 4.115474 0.000000 19 H 4.026790 5.009056 1.752734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3958595 0.6951049 0.5715228 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614327500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000130 -0.000157 -0.000252 Rot= 1.000000 -0.000226 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784275223529E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000600296 -0.000001786 0.000201823 2 8 -0.000289013 0.000349341 0.000648777 3 8 -0.000066614 -0.000189721 -0.000424029 4 6 -0.000086459 0.000064236 0.000138102 5 6 -0.000096625 0.000021962 -0.000149477 6 6 -0.000009084 -0.000038070 -0.000220296 7 6 -0.000005786 -0.000031124 -0.000079207 8 6 -0.000004473 0.000005826 0.000210790 9 6 -0.000082873 0.000063395 0.000326417 10 1 -0.000008077 0.000009062 0.000018473 11 1 -0.000012265 0.000007278 -0.000025071 12 1 0.000004301 -0.000004064 0.000029564 13 1 0.000006879 0.000002376 0.000050882 14 6 0.000049645 -0.000057419 -0.000226536 15 6 0.000005346 -0.000171205 -0.000344436 16 1 0.000011950 -0.000001109 -0.000025822 17 1 0.000003892 -0.000006012 -0.000021049 18 1 -0.000013023 -0.000044189 -0.000056065 19 1 -0.000008016 0.000021224 -0.000052839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648777 RMS 0.000175204 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031118906 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 12.37717 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.977363 -0.271061 -0.462554 2 8 0 3.191211 -0.294901 0.352777 3 8 0 1.332006 1.285717 -0.483874 4 6 0 -2.977635 -1.067656 -0.192956 5 6 0 -1.695694 -1.558098 0.063859 6 6 0 -0.634027 -0.667810 0.287875 7 6 0 -0.871461 0.721245 0.249159 8 6 0 -2.158515 1.204495 -0.012663 9 6 0 -3.210772 0.311563 -0.230315 10 1 0 -3.799015 -1.762052 -0.365719 11 1 0 -1.522065 -2.632019 0.093160 12 1 0 -2.340640 2.277886 -0.051667 13 1 0 -4.211393 0.689278 -0.433101 14 6 0 0.294499 1.651255 0.433275 15 6 0 0.734771 -1.162081 0.567444 16 1 0 0.689417 1.636380 1.466960 17 1 0 0.072848 2.699028 0.146335 18 1 0 0.989341 -1.037592 1.641479 19 1 0 0.851222 -2.244532 0.377615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.462450 0.000000 3 O 1.685378 2.579724 0.000000 4 C 5.025858 6.240964 4.918943 0.000000 5 C 3.927457 5.055786 4.189781 1.396374 0.000000 6 C 2.745890 3.843920 2.877004 2.425607 1.403543 7 C 3.099517 4.189104 2.389818 2.798500 2.430864 8 C 4.414199 5.567881 3.523120 2.422010 2.802138 9 C 5.225909 6.457025 4.652967 1.399283 2.424383 10 H 5.966487 7.178581 5.969107 1.089357 2.156408 11 H 4.257809 5.267304 4.881327 2.155870 1.088261 12 H 5.031015 6.114260 3.828777 3.408574 3.891539 13 H 6.262892 7.508979 5.575625 2.160243 3.409753 14 C 2.707368 3.490694 1.432202 4.300175 3.794375 15 C 1.843596 2.613843 2.730141 3.790657 2.513481 16 H 3.003358 3.351152 2.083660 4.849166 4.226363 17 H 3.580413 4.327865 1.995017 4.858855 4.610604 18 H 2.447593 2.657174 3.167382 4.370692 3.157407 19 H 2.422532 3.045853 3.665511 4.046077 2.656392 6 7 8 9 10 6 C 0.000000 7 C 1.409733 0.000000 8 C 2.433087 1.399496 0.000000 9 C 2.804871 2.422831 1.397120 0.000000 10 H 3.411993 3.887854 3.408268 2.159686 0.000000 11 H 2.164404 3.419357 3.890386 3.408965 2.480305 12 H 3.421248 2.161507 1.089431 2.157654 4.306574 13 H 3.893461 3.409054 2.157898 1.088593 2.486688 14 C 2.502272 1.502757 2.532930 3.810781 5.389426 15 C 1.481915 2.495637 3.782633 4.286648 4.667545 16 H 2.907067 2.181022 3.238291 4.455038 5.920649 17 H 3.443154 2.194065 2.690333 4.077256 5.929145 18 H 2.145765 2.914558 4.203824 4.792158 5.242331 19 H 2.167965 3.432196 4.594194 4.837664 4.733925 11 12 13 14 15 11 H 0.000000 12 H 4.979780 0.000000 13 H 4.305863 2.483724 0.000000 14 C 4.664978 2.751689 4.688184 0.000000 15 C 2.734771 4.655623 5.375236 2.850737 0.000000 16 H 4.999722 3.449494 5.340897 1.106656 2.939825 17 H 5.564768 2.457944 4.767553 1.108735 3.940005 18 H 3.353602 4.994788 5.859488 3.028607 1.110790 19 H 2.421478 5.551984 5.907163 3.935758 1.105122 16 17 18 19 16 H 0.000000 17 H 1.803727 0.000000 18 H 2.696394 4.127681 0.000000 19 H 4.034146 5.009805 1.753035 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4000364 0.6943111 0.5709713 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0591834666 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000126 -0.000158 -0.000261 Rot= 1.000000 -0.000227 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785150834442E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.21D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000546532 0.000000462 0.000199992 2 8 -0.000288679 0.000317969 0.000577937 3 8 -0.000053204 -0.000173270 -0.000380424 4 6 -0.000074113 0.000057926 0.000127815 5 6 -0.000089365 0.000021411 -0.000134788 6 6 -0.000007335 -0.000034475 -0.000200545 7 6 -0.000005755 -0.000027989 -0.000074329 8 6 0.000001240 0.000002754 0.000191208 9 6 -0.000070650 0.000055759 0.000297956 10 1 -0.000006643 0.000008261 0.000017127 11 1 -0.000011582 0.000007293 -0.000022650 12 1 0.000004711 -0.000004409 0.000026818 13 1 0.000008347 0.000001312 0.000046609 14 6 0.000044802 -0.000051451 -0.000209110 15 6 0.000007787 -0.000158222 -0.000315948 16 1 0.000010489 -0.000000501 -0.000023800 17 1 0.000003496 -0.000005643 -0.000019809 18 1 -0.000012666 -0.000041023 -0.000055801 19 1 -0.000007413 0.000023836 -0.000048258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577937 RMS 0.000159726 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034785537 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 12.64647 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.983931 -0.271038 -0.461031 2 8 0 3.186387 -0.285890 0.371652 3 8 0 1.330246 1.281256 -0.494875 4 6 0 -2.981278 -1.065576 -0.188168 5 6 0 -1.698165 -1.557787 0.058912 6 6 0 -0.634192 -0.669300 0.280083 7 6 0 -0.870682 0.719957 0.246452 8 6 0 -2.159108 1.205094 -0.005508 9 6 0 -3.213645 0.313959 -0.218914 10 1 0 -3.804247 -1.758742 -0.358245 11 1 0 -1.525334 -2.631965 0.083349 12 1 0 -2.340462 2.278777 -0.039899 13 1 0 -4.215331 0.693188 -0.413397 14 6 0 0.296313 1.649602 0.425334 15 6 0 0.734136 -1.167873 0.554901 16 1 0 0.694629 1.636478 1.457737 17 1 0 0.074253 2.696935 0.137149 18 1 0 0.986608 -1.055086 1.630937 19 1 0 0.848449 -2.248627 0.353982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.462698 0.000000 3 O 1.684656 2.579162 0.000000 4 C 5.035777 6.241908 4.918427 0.000000 5 C 3.934958 5.057112 4.187854 1.396316 0.000000 6 C 2.749987 3.840861 2.874760 2.425924 1.403696 7 C 3.103452 4.181772 2.389290 2.798507 2.430641 8 C 4.421678 5.562339 3.524326 2.421832 2.801808 9 C 5.235994 6.455153 4.653898 1.399305 2.424314 10 H 5.977192 7.181296 5.968523 1.089349 2.156381 11 H 4.264419 5.271386 4.878727 2.155707 1.088268 12 H 5.037785 6.106796 3.830946 3.408419 3.891212 13 H 6.273981 7.507351 5.577264 2.160292 3.409704 14 C 2.706022 3.478727 1.432299 4.300137 3.794674 15 C 1.843480 2.612473 2.730496 3.790372 2.512792 16 H 2.997096 3.329255 2.083959 4.849990 4.229126 17 H 3.579602 4.317130 1.995274 4.857838 4.609798 18 H 2.446571 2.648866 3.177366 4.365017 3.151504 19 H 2.421657 3.052639 3.662344 4.044793 2.655103 6 7 8 9 10 6 C 0.000000 7 C 1.409644 0.000000 8 C 2.433164 1.399602 0.000000 9 C 2.805241 2.422989 1.397037 0.000000 10 H 3.412271 3.887854 3.408112 2.159702 0.000000 11 H 2.164461 3.419146 3.890063 3.408845 2.480114 12 H 3.421243 2.161520 1.089434 2.157546 4.306456 13 H 3.893821 3.409221 2.157886 1.088582 2.486763 14 C 2.502848 1.502703 2.532253 3.810355 5.389378 15 C 1.482033 2.496895 3.783635 4.287143 4.666891 16 H 2.910198 2.181151 3.235892 4.453631 5.921587 17 H 3.442944 2.193921 2.689580 4.076227 5.928004 18 H 2.144908 2.918407 4.204985 4.789401 5.234908 19 H 2.167477 3.432123 4.593781 4.836907 4.732317 11 12 13 14 15 11 H 0.000000 12 H 4.979459 0.000000 13 H 4.305750 2.483691 0.000000 14 C 4.665530 2.750434 4.687550 0.000000 15 C 2.733337 4.656859 5.375720 2.854233 0.000000 16 H 5.003678 3.444887 5.338412 1.106655 2.946364 17 H 5.564058 2.457041 4.766406 1.108722 3.942931 18 H 3.345360 4.997573 5.856272 3.040613 1.110998 19 H 2.419718 5.551728 5.906353 3.937783 1.105199 16 17 18 19 16 H 0.000000 17 H 1.803715 0.000000 18 H 2.712889 4.140223 0.000000 19 H 4.041779 5.010487 1.753352 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4039186 0.6935666 0.5704616 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581896361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 -0.000113 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785944239533E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000494517 0.000002765 0.000197218 2 8 -0.000285447 0.000285848 0.000508322 3 8 -0.000040593 -0.000156442 -0.000337599 4 6 -0.000062431 0.000051575 0.000117881 5 6 -0.000082390 0.000020836 -0.000120052 6 6 -0.000005774 -0.000031030 -0.000181042 7 6 -0.000006183 -0.000024849 -0.000069522 8 6 0.000006140 -0.000000165 0.000171411 9 6 -0.000059330 0.000048448 0.000269533 10 1 -0.000005241 0.000007475 0.000015852 11 1 -0.000010899 0.000007254 -0.000020219 12 1 0.000005029 -0.000004695 0.000024043 13 1 0.000009706 0.000000303 0.000042336 14 6 0.000039780 -0.000045662 -0.000191226 15 6 0.000010128 -0.000145202 -0.000287483 16 1 0.000009049 0.000000019 -0.000021729 17 1 0.000003098 -0.000005283 -0.000018455 18 1 -0.000012333 -0.000037789 -0.000055691 19 1 -0.000006825 0.000026595 -0.000043578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508322 RMS 0.000144500 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039283785 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 12.91578 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.990412 -0.270970 -0.459430 2 8 0 3.181164 -0.276908 0.390440 3 8 0 1.328679 1.276843 -0.505704 4 6 0 -2.984839 -1.063530 -0.183273 5 6 0 -1.700615 -1.557475 0.054050 6 6 0 -0.634328 -0.670787 0.272261 7 6 0 -0.869831 0.718659 0.243651 8 6 0 -2.159572 1.205646 0.001583 9 6 0 -3.216373 0.316297 -0.207484 10 1 0 -3.809391 -1.755475 -0.350584 11 1 0 -1.528623 -2.631895 0.073681 12 1 0 -2.340119 2.279605 -0.028245 13 1 0 -4.219062 0.697013 -0.393652 14 6 0 0.298119 1.648013 0.417290 15 6 0 0.733517 -1.173711 0.542180 16 1 0 0.699668 1.636816 1.448470 17 1 0 0.075612 2.694847 0.127683 18 1 0 0.983866 -1.072923 1.620115 19 1 0 0.845680 -2.252590 0.329883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.462944 0.000000 3 O 1.683971 2.578549 0.000000 4 C 5.045546 6.242397 4.918104 0.000000 5 C 3.942390 5.058140 4.186085 1.396258 0.000000 6 C 2.753995 3.837589 2.872610 2.426244 1.403852 7 C 3.107198 4.174118 2.388839 2.798521 2.430419 8 C 4.428916 5.556315 3.525664 2.421652 2.801470 9 C 5.245852 6.452743 4.655006 1.399327 2.424240 10 H 5.987764 7.183533 5.968147 1.089342 2.156355 11 H 4.271039 5.275262 4.876279 2.155542 1.088276 12 H 5.044289 6.098822 3.833221 3.408262 3.890877 13 H 6.284813 7.505109 5.579085 2.160342 3.409652 14 C 2.704623 3.466697 1.432389 4.300111 3.795001 15 C 1.843353 2.611180 2.730842 3.790065 2.512079 16 H 2.990945 3.307505 2.084234 4.850778 4.231934 17 H 3.578719 4.306370 1.995518 4.856794 4.608974 18 H 2.445562 2.640807 3.187382 4.359233 3.145439 19 H 2.420795 3.059653 3.659016 4.043522 2.653844 6 7 8 9 10 6 C 0.000000 7 C 1.409553 0.000000 8 C 2.433236 1.399709 0.000000 9 C 2.805609 2.423154 1.396954 0.000000 10 H 3.412551 3.887861 3.407955 2.159718 0.000000 11 H 2.164519 3.418934 3.889732 3.408722 2.479923 12 H 3.421233 2.161534 1.089438 2.157435 4.306336 13 H 3.894179 3.409394 2.157873 1.088572 2.486842 14 C 2.503462 1.502650 2.531550 3.809917 5.389341 15 C 1.482157 2.498181 3.784646 4.287627 4.666207 16 H 2.913425 2.181267 3.233364 4.452115 5.922486 17 H 3.442733 2.193771 2.688804 4.075169 5.926833 18 H 2.144056 2.922432 4.206272 4.786653 5.227317 19 H 2.166991 3.432017 4.593335 4.836137 4.730734 11 12 13 14 15 11 H 0.000000 12 H 4.979131 0.000000 13 H 4.305635 2.483655 0.000000 14 C 4.666119 2.749130 4.686891 0.000000 15 C 2.731861 4.658113 5.376190 2.857848 0.000000 16 H 5.007715 3.440083 5.335779 1.106661 2.953230 17 H 5.563332 2.456114 4.765223 1.108712 3.945933 18 H 3.336832 5.000541 5.853066 3.052954 1.111206 19 H 2.418021 5.551430 5.905529 3.939818 1.105274 16 17 18 19 16 H 0.000000 17 H 1.803705 0.000000 18 H 2.730003 4.153116 0.000000 19 H 4.049696 5.011090 1.753685 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4075000 0.6928697 0.5699912 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582661376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000121 -0.000161 -0.000278 Rot= 1.000000 -0.000227 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786656333825E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000444201 0.000004847 0.000193555 2 8 -0.000279478 0.000253419 0.000440099 3 8 -0.000029043 -0.000139550 -0.000295953 4 6 -0.000051335 0.000045258 0.000108033 5 6 -0.000075620 0.000020250 -0.000105479 6 6 -0.000004380 -0.000027736 -0.000161722 7 6 -0.000007017 -0.000021688 -0.000064602 8 6 0.000010258 -0.000002888 0.000151698 9 6 -0.000048875 0.000041508 0.000241230 10 1 -0.000003868 0.000006708 0.000014602 11 1 -0.000010209 0.000007171 -0.000017806 12 1 0.000005256 -0.000004921 0.000021277 13 1 0.000010950 -0.000000646 0.000038079 14 6 0.000034691 -0.000040094 -0.000172972 15 6 0.000012380 -0.000132169 -0.000258923 16 1 0.000007656 0.000000447 -0.000019639 17 1 0.000002709 -0.000004938 -0.000016990 18 1 -0.000012021 -0.000034468 -0.000055719 19 1 -0.000006255 0.000029489 -0.000038767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444201 RMS 0.000129589 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 19 Maximum DWI gradient std dev = 0.044885724 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 13.18509 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.996809 -0.270852 -0.457753 2 8 0 3.175545 -0.267981 0.409137 3 8 0 1.327315 1.272494 -0.516347 4 6 0 -2.988320 -1.061523 -0.178251 5 6 0 -1.703045 -1.557166 0.049288 6 6 0 -0.634438 -0.672268 0.264406 7 6 0 -0.868911 0.717352 0.240745 8 6 0 -2.159909 1.206149 0.008591 9 6 0 -3.218956 0.318572 -0.196030 10 1 0 -3.814452 -1.752257 -0.342701 11 1 0 -1.531932 -2.631810 0.064189 12 1 0 -2.339614 2.280369 -0.016737 13 1 0 -4.222588 0.700749 -0.373877 14 6 0 0.299911 1.646491 0.409148 15 6 0 0.732913 -1.179591 0.529265 16 1 0 0.704514 1.637396 1.439167 17 1 0 0.076915 2.692769 0.117942 18 1 0 0.981115 -1.091120 1.608989 19 1 0 0.842916 -2.256405 0.305285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.463190 0.000000 3 O 1.683321 2.577894 0.000000 4 C 5.055175 6.242432 4.917993 0.000000 5 C 3.949761 5.058866 4.184495 1.396197 0.000000 6 C 2.757917 3.834105 2.870566 2.426567 1.404009 7 C 3.110755 4.166156 2.388469 2.798544 2.430198 8 C 4.435911 5.549825 3.527136 2.421469 2.801123 9 C 5.255485 6.449799 4.656303 1.399347 2.424162 10 H 5.998212 7.185289 5.968001 1.089335 2.156329 11 H 4.277681 5.278921 4.874003 2.155376 1.088284 12 H 5.050523 6.090356 3.835596 3.408101 3.890534 13 H 6.295390 7.502261 5.581095 2.160391 3.409596 14 C 2.703179 3.454630 1.432471 4.300098 3.795359 15 C 1.843215 2.609964 2.731179 3.789735 2.511340 16 H 2.984918 3.285942 2.084483 4.851519 4.234776 17 H 3.577774 4.295619 1.995747 4.855729 4.608136 18 H 2.444564 2.633006 3.197433 4.353334 3.139200 19 H 2.419942 3.066883 3.655524 4.042267 2.652619 6 7 8 9 10 6 C 0.000000 7 C 1.409460 0.000000 8 C 2.433301 1.399819 0.000000 9 C 2.805976 2.423326 1.396869 0.000000 10 H 3.412835 3.887876 3.407797 2.159736 0.000000 11 H 2.164576 3.418721 3.889393 3.408595 2.479732 12 H 3.421218 2.161547 1.089442 2.157321 4.306213 13 H 3.894535 3.409572 2.157859 1.088561 2.486922 14 C 2.504116 1.502600 2.530822 3.809467 5.389318 15 C 1.482287 2.499495 3.785667 4.288102 4.665490 16 H 2.916745 2.181368 3.230703 4.450482 5.923331 17 H 3.442520 2.193614 2.688006 4.074083 5.925638 18 H 2.143210 2.926646 4.207701 4.783923 5.219545 19 H 2.166504 3.431873 4.592850 4.835353 4.729178 11 12 13 14 15 11 H 0.000000 12 H 4.978796 0.000000 13 H 4.305518 2.483614 0.000000 14 C 4.666744 2.747776 4.686209 0.000000 15 C 2.730340 4.659384 5.376647 2.861582 0.000000 16 H 5.011824 3.435082 5.332989 1.106673 2.960430 17 H 5.562591 2.455163 4.764006 1.108705 3.949012 18 H 3.327993 5.003715 5.849878 3.065643 1.111411 19 H 2.416393 5.551083 5.904689 3.941857 1.105349 16 17 18 19 16 H 0.000000 17 H 1.803699 0.000000 18 H 2.747753 4.166367 0.000000 19 H 4.057898 5.011605 1.754033 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107739 0.6922193 0.5695582 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592654241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000120 -0.000162 -0.000287 Rot= 1.000000 -0.000226 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787288251835E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.98D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000395561 0.000006490 0.000189033 2 8 -0.000270919 0.000221103 0.000373455 3 8 -0.000018736 -0.000122862 -0.000255810 4 6 -0.000040773 0.000039038 0.000098082 5 6 -0.000069027 0.000019666 -0.000091256 6 6 -0.000003117 -0.000024577 -0.000142567 7 6 -0.000008198 -0.000018528 -0.000059425 8 6 0.000013607 -0.000005376 0.000132312 9 6 -0.000039247 0.000034985 0.000213152 10 1 -0.000002523 0.000005967 0.000013343 11 1 -0.000009510 0.000007050 -0.000015450 12 1 0.000005396 -0.000005092 0.000018554 13 1 0.000012077 -0.000001528 0.000033851 14 6 0.000029629 -0.000034794 -0.000154438 15 6 0.000014538 -0.000119166 -0.000230180 16 1 0.000006331 0.000000783 -0.000017558 17 1 0.000002341 -0.000004612 -0.000015427 18 1 -0.000011729 -0.000031048 -0.000055865 19 1 -0.000005702 0.000032502 -0.000033806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395561 RMS 0.000115064 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051979598 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 13.45439 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.003122 -0.270678 -0.455997 2 8 0 3.169531 -0.259135 0.427741 3 8 0 1.326159 1.268223 -0.526796 4 6 0 -2.991721 -1.059561 -0.173090 5 6 0 -1.705454 -1.556861 0.044642 6 6 0 -0.634520 -0.673741 0.256518 7 6 0 -0.867926 0.716036 0.237728 8 6 0 -2.160121 1.206602 0.015503 9 6 0 -3.221396 0.320782 -0.184559 10 1 0 -3.819428 -1.749096 -0.334568 11 1 0 -1.535260 -2.631714 0.054900 12 1 0 -2.338950 2.281068 -0.005400 13 1 0 -4.225910 0.704390 -0.354085 14 6 0 0.301684 1.645039 0.400912 15 6 0 0.732325 -1.185509 0.516141 16 1 0 0.709155 1.638220 1.429838 17 1 0 0.078155 2.690704 0.107932 18 1 0 0.978359 -1.109690 1.597532 19 1 0 0.840157 -2.260055 0.280160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.463433 0.000000 3 O 1.682708 2.577204 0.000000 4 C 5.064665 6.242011 4.918107 0.000000 5 C 3.957075 5.059283 4.183099 1.396136 0.000000 6 C 2.761756 3.830408 2.868635 2.426894 1.404169 7 C 3.114125 4.157899 2.388182 2.798575 2.429979 8 C 4.442664 5.542880 3.528744 2.421285 2.800767 9 C 5.264893 6.446330 4.657793 1.399368 2.424078 10 H 6.008541 7.186561 5.968102 1.089327 2.156303 11 H 4.284350 5.282348 4.871919 2.155208 1.088293 12 H 5.056485 6.081415 3.838064 3.407937 3.890182 13 H 6.305711 7.498812 5.583298 2.160441 3.409536 14 C 2.701695 3.442550 1.432544 4.300099 3.795746 15 C 1.843066 2.608823 2.731511 3.789382 2.510574 16 H 2.979029 3.264598 2.084708 4.852204 4.237646 17 H 3.576772 4.284908 1.995958 4.854647 4.607285 18 H 2.443576 2.625470 3.207523 4.347315 3.132775 19 H 2.419098 3.074320 3.651865 4.041028 2.651431 6 7 8 9 10 6 C 0.000000 7 C 1.409366 0.000000 8 C 2.433358 1.399931 0.000000 9 C 2.806341 2.423505 1.396784 0.000000 10 H 3.413123 3.887900 3.407638 2.159755 0.000000 11 H 2.164634 3.418508 3.889045 3.408465 2.479542 12 H 3.421196 2.161562 1.089447 2.157204 4.306088 13 H 3.894889 3.409756 2.157846 1.088550 2.487006 14 C 2.504809 1.502551 2.530069 3.809006 5.389308 15 C 1.482423 2.500838 3.786697 4.288567 4.664739 16 H 2.920155 2.181452 3.227907 4.448725 5.924112 17 H 3.442307 2.193451 2.687189 4.072975 5.924423 18 H 2.142370 2.931060 4.209285 4.781218 5.211584 19 H 2.166015 3.431685 4.592321 4.834552 4.727653 11 12 13 14 15 11 H 0.000000 12 H 4.978452 0.000000 13 H 4.305398 2.483569 0.000000 14 C 4.667408 2.746374 4.685504 0.000000 15 C 2.728771 4.660675 5.377091 2.865437 0.000000 16 H 5.015993 3.429885 5.330037 1.106692 2.967966 17 H 5.561839 2.454189 4.762760 1.108701 3.952164 18 H 3.318818 5.007112 5.846718 3.078688 1.111616 19 H 2.414845 5.550681 5.903832 3.943893 1.105424 16 17 18 19 16 H 0.000000 17 H 1.803696 0.000000 18 H 2.766152 4.179985 0.000000 19 H 4.066382 5.012018 1.754397 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4137340 0.6916146 0.5691613 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610737956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 -0.000115 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787841370150E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.21D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000348620 0.000007537 0.000183690 2 8 -0.000259941 0.000189279 0.000308574 3 8 -0.000009794 -0.000106612 -0.000217408 4 6 -0.000030735 0.000032985 0.000087889 5 6 -0.000062573 0.000019094 -0.000077546 6 6 -0.000001969 -0.000021572 -0.000123588 7 6 -0.000009677 -0.000015371 -0.000053920 8 6 0.000016233 -0.000007608 0.000113471 9 6 -0.000030432 0.000028902 0.000185409 10 1 -0.000001209 0.000005259 0.000012050 11 1 -0.000008800 0.000006897 -0.000013175 12 1 0.000005452 -0.000005209 0.000015911 13 1 0.000013085 -0.000002341 0.000029670 14 6 0.000024677 -0.000029797 -0.000135735 15 6 0.000016598 -0.000106250 -0.000201211 16 1 0.000005089 0.000001025 -0.000015508 17 1 0.000002001 -0.000004310 -0.000013778 18 1 -0.000011456 -0.000027523 -0.000056112 19 1 -0.000005168 0.000035615 -0.000028681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348620 RMS 0.000101003 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.061145419 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 13.72370 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.009353 -0.270446 -0.454163 2 8 0 3.163128 -0.250391 0.446248 3 8 0 1.325215 1.264039 -0.537044 4 6 0 -2.995040 -1.057646 -0.167778 5 6 0 -1.707842 -1.556561 0.040125 6 6 0 -0.634577 -0.675205 0.248597 7 6 0 -0.866877 0.714716 0.234595 8 6 0 -2.160211 1.207005 0.022306 9 6 0 -3.223694 0.322924 -0.173077 10 1 0 -3.824318 -1.745998 -0.326167 11 1 0 -1.538604 -2.631608 0.045836 12 1 0 -2.338131 2.281704 0.005743 13 1 0 -4.229028 0.707932 -0.334289 14 6 0 0.303431 1.643662 0.392586 15 6 0 0.731753 -1.191460 0.502797 16 1 0 0.713581 1.639289 1.420488 17 1 0 0.079327 2.688655 0.097659 18 1 0 0.975599 -1.128642 1.585724 19 1 0 0.837402 -2.263518 0.254486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.463673 0.000000 3 O 1.682129 2.576487 0.000000 4 C 5.074017 6.241132 4.918454 0.000000 5 C 3.964335 5.059384 4.181907 1.396072 0.000000 6 C 2.765514 3.826500 2.866825 2.427224 1.404332 7 C 3.117312 4.149358 2.387980 2.798616 2.429761 8 C 4.449174 5.535492 3.530484 2.421098 2.800402 9 C 5.274075 6.442340 4.659478 1.399388 2.423990 10 H 6.018750 7.187341 5.968458 1.089320 2.156276 11 H 4.291047 5.285528 4.870039 2.155039 1.088302 12 H 5.062173 6.072018 3.840620 3.407770 3.889823 13 H 6.315773 7.494771 5.585694 2.160490 3.409471 14 C 2.700178 3.430478 1.432608 4.300114 3.796166 15 C 1.842905 2.607756 2.731839 3.789006 2.509779 16 H 2.973286 3.243503 2.084907 4.852826 4.240537 17 H 3.575722 4.274264 1.996150 4.853552 4.606424 18 H 2.442599 2.618208 3.217654 4.341173 3.126156 19 H 2.418261 3.081957 3.648033 4.039808 2.650284 6 7 8 9 10 6 C 0.000000 7 C 1.409269 0.000000 8 C 2.433409 1.400046 0.000000 9 C 2.806705 2.423691 1.396698 0.000000 10 H 3.413415 3.887933 3.407479 2.159775 0.000000 11 H 2.164692 3.418294 3.888689 3.408330 2.479352 12 H 3.421167 2.161577 1.089453 2.157084 4.305960 13 H 3.895241 3.409946 2.157831 1.088539 2.487092 14 C 2.505541 1.502505 2.529290 3.808534 5.389315 15 C 1.482564 2.502210 3.787738 4.289024 4.663956 16 H 2.923652 2.181519 3.224976 4.446842 5.924821 17 H 3.442092 2.193283 2.686354 4.071845 5.923194 18 H 2.141537 2.935683 4.211037 4.778544 5.203428 19 H 2.165525 3.431449 4.591745 4.833735 4.726163 11 12 13 14 15 11 H 0.000000 12 H 4.978101 0.000000 13 H 4.305277 2.483519 0.000000 14 C 4.668111 2.744922 4.684776 0.000000 15 C 2.727153 4.661987 5.377523 2.869411 0.000000 16 H 5.020216 3.424493 5.326918 1.106718 2.975841 17 H 5.561078 2.453194 4.761488 1.108700 3.955388 18 H 3.309287 5.010749 5.843595 3.092096 1.111818 19 H 2.413385 5.550218 5.902956 3.945916 1.105499 16 17 18 19 16 H 0.000000 17 H 1.803698 0.000000 18 H 2.785211 4.193972 0.000000 19 H 4.075144 5.012314 1.754776 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163740 0.6910552 0.5687995 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0636083187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000116 -0.000166 -0.000306 Rot= 1.000000 -0.000226 -0.000116 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788317303610E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.83D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.82D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000303430 0.000007883 0.000177579 2 8 -0.000246718 0.000158288 0.000245636 3 8 -0.000002284 -0.000090990 -0.000180931 4 6 -0.000021231 0.000027165 0.000077375 5 6 -0.000056247 0.000018544 -0.000064491 6 6 -0.000000922 -0.000018736 -0.000104832 7 6 -0.000011407 -0.000012228 -0.000048050 8 6 0.000018177 -0.000009566 0.000095350 9 6 -0.000022414 0.000023268 0.000158121 10 1 0.000000068 0.000004588 0.000010707 11 1 -0.000008081 0.000006718 -0.000011005 12 1 0.000005431 -0.000005279 0.000013369 13 1 0.000013968 -0.000003082 0.000025555 14 6 0.000019900 -0.000025141 -0.000116970 15 6 0.000018554 -0.000093490 -0.000172023 16 1 0.000003938 0.000001173 -0.000013508 17 1 0.000001694 -0.000004036 -0.000012054 18 1 -0.000011201 -0.000023887 -0.000056445 19 1 -0.000004654 0.000038807 -0.000023384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303430 RMS 0.000087504 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 21 Maximum DWI gradient std dev = 0.073283073 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 13.99301 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.015499 -0.270154 -0.452250 2 8 0 3.156338 -0.241767 0.464655 3 8 0 1.324482 1.259954 -0.547087 4 6 0 -2.998275 -1.055783 -0.162309 5 6 0 -1.710206 -1.556268 0.035749 6 6 0 -0.634609 -0.676656 0.240648 7 6 0 -0.865769 0.713392 0.231347 8 6 0 -2.160183 1.207358 0.028992 9 6 0 -3.225847 0.324997 -0.161591 10 1 0 -3.829117 -1.742969 -0.317485 11 1 0 -1.541958 -2.631495 0.037018 12 1 0 -2.337164 2.282275 0.016677 13 1 0 -4.231941 0.711373 -0.314504 14 6 0 0.305150 1.642363 0.384175 15 6 0 0.731198 -1.197438 0.489226 16 1 0 0.717786 1.640606 1.411125 17 1 0 0.080424 2.686625 0.087133 18 1 0 0.972841 -1.147981 1.573544 19 1 0 0.834652 -2.266776 0.228247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.463911 0.000000 3 O 1.681585 2.575750 0.000000 4 C 5.083229 6.239790 4.919037 0.000000 5 C 3.971538 5.059163 4.180925 1.396007 0.000000 6 C 2.769192 3.822380 2.865139 2.427557 1.404497 7 C 3.120316 4.140545 2.387862 2.798666 2.429546 8 C 4.455441 5.527673 3.532353 2.420909 2.800027 9 C 5.283029 6.437833 4.661357 1.399408 2.423895 10 H 6.028838 7.187623 5.969074 1.089312 2.156250 11 H 4.297769 5.288446 4.868371 2.154869 1.088312 12 H 5.067589 6.062181 3.843256 3.407600 3.889454 13 H 6.325573 7.490143 5.588280 2.160540 3.409401 14 C 2.698633 3.418435 1.432663 4.300146 3.796617 15 C 1.842732 2.606763 2.732161 3.788606 2.508955 16 H 2.967697 3.222681 2.085082 4.853382 4.243443 17 H 3.574632 4.263714 1.996323 4.852446 4.605556 18 H 2.441631 2.611230 3.227829 4.334910 3.119335 19 H 2.417432 3.089786 3.644022 4.038609 2.649184 6 7 8 9 10 6 C 0.000000 7 C 1.409169 0.000000 8 C 2.433451 1.400163 0.000000 9 C 2.807066 2.423886 1.396611 0.000000 10 H 3.413710 3.887976 3.407318 2.159796 0.000000 11 H 2.164751 3.418080 3.888324 3.408192 2.479162 12 H 3.421130 2.161592 1.089459 2.156960 4.305831 13 H 3.895590 3.410143 2.157817 1.088528 2.487181 14 C 2.506311 1.502462 2.528488 3.808051 5.389337 15 C 1.482711 2.503613 3.788792 4.289473 4.663138 16 H 2.927233 2.181570 3.221910 4.444829 5.925453 17 H 3.441875 2.193109 2.685504 4.070698 5.921953 18 H 2.140713 2.940525 4.212968 4.775912 5.195074 19 H 2.165031 3.431157 4.591115 4.832898 4.724715 11 12 13 14 15 11 H 0.000000 12 H 4.977741 0.000000 13 H 4.305153 2.483465 0.000000 14 C 4.668853 2.743422 4.684025 0.000000 15 C 2.725482 4.663320 5.377945 2.873503 0.000000 16 H 5.024486 3.418910 5.323633 1.106751 2.984052 17 H 5.560310 2.452181 4.760192 1.108702 3.958678 18 H 3.299385 5.014641 5.840520 3.105870 1.112017 19 H 2.412025 5.549688 5.902060 3.947917 1.105575 16 17 18 19 16 H 0.000000 17 H 1.803703 0.000000 18 H 2.804933 4.208329 0.000000 19 H 4.084175 5.012480 1.755170 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186885 0.6905410 0.5684722 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0668123849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\exo_irc_pm6_2.chk" B after Tr= -0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 -0.000117 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788717899645E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.25D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.01D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000259992 0.000007512 0.000170735 2 8 -0.000231409 0.000128419 0.000184850 3 8 0.000003798 -0.000076187 -0.000146493 4 6 -0.000012269 0.000021625 0.000066517 5 6 -0.000050068 0.000018022 -0.000052209 6 6 0.000000034 -0.000016080 -0.000086339 7 6 -0.000013335 -0.000009128 -0.000041809 8 6 0.000019484 -0.000011246 0.000078075 9 6 -0.000015194 0.000018099 0.000131397 10 1 0.000001302 0.000003959 0.000009299 11 1 -0.000007356 0.000006518 -0.000008963 12 1 0.000005340 -0.000005305 0.000010942 13 1 0.000014729 -0.000003750 0.000021549 14 6 0.000015355 -0.000020862 -0.000098266 15 6 0.000020418 -0.000080946 -0.000142678 16 1 0.000002881 0.000001228 -0.000011575 17 1 0.000001424 -0.000003792 -0.000010270 18 1 -0.000010969 -0.000020140 -0.000056848 19 1 -0.000004158 0.000042054 -0.000017914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259992 RMS 0.000074690 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.089868613 at pt 380 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 14.26231 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001350 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07514 -14.26231 2 -0.07510 -13.99301 3 -0.07506 -13.72370 4 -0.07500 -13.45439 5 -0.07494 -13.18509 6 -0.07487 -12.91578 7 -0.07479 -12.64647 8 -0.07470 -12.37717 9 -0.07460 -12.10786 10 -0.07450 -11.83855 11 -0.07439 -11.56925 12 -0.07427 -11.29994 13 -0.07414 -11.03064 14 -0.07400 -10.76134 15 -0.07385 -10.49204 16 -0.07370 -10.22275 17 -0.07353 -9.95346 18 -0.07336 -9.68418 19 -0.07318 -9.41491 20 -0.07299 -9.14565 21 -0.07278 -8.87639 22 -0.07257 -8.60715 23 -0.07234 -8.33791 24 -0.07210 -8.06869 25 -0.07184 -7.79949 26 -0.07156 -7.53031 27 -0.07126 -7.26119 28 -0.07093 -6.99215 29 -0.07056 -6.72320 30 -0.07015 -6.45433 31 -0.06967 -6.18548 32 -0.06912 -5.91659 33 -0.06846 -5.64765 34 -0.06768 -5.37869 35 -0.06675 -5.10984 36 -0.06564 -4.84125 37 -0.06428 -4.57296 38 -0.06255 -4.30471 39 -0.06033 -4.03650 40 -0.05744 -3.76841 41 -0.05370 -3.49990 42 -0.04902 -3.23095 43 -0.04351 -2.96179 44 -0.03738 -2.69255 45 -0.03095 -2.42327 46 -0.02450 -2.15399 47 -0.01838 -1.88470 48 -0.01290 -1.61542 49 -0.00832 -1.34614 50 -0.00481 -1.07687 51 -0.00239 -0.80762 52 -0.00092 -0.53839 53 -0.00020 -0.26922 54 0.00000 0.00000 55 -0.00014 0.26923 56 -0.00050 0.53844 57 -0.00098 0.80768 58 -0.00151 1.07694 59 -0.00207 1.34621 60 -0.00262 1.61548 61 -0.00315 1.88475 62 -0.00365 2.15403 63 -0.00411 2.42331 64 -0.00454 2.69259 65 -0.00494 2.96187 66 -0.00531 3.23116 67 -0.00564 3.50045 68 -0.00595 3.76975 69 -0.00623 4.03904 70 -0.00649 4.30834 71 -0.00673 4.57764 72 -0.00695 4.84694 73 -0.00715 5.11624 74 -0.00734 5.38555 75 -0.00752 5.65485 76 -0.00768 5.92416 77 -0.00784 6.19346 78 -0.00798 6.46277 79 -0.00811 6.73208 80 -0.00823 7.00139 81 -0.00835 7.27069 82 -0.00846 7.54000 83 -0.00856 7.80930 84 -0.00865 8.07860 85 -0.00874 8.34789 86 -0.00882 8.61718 87 -0.00890 8.88647 88 -0.00897 9.15575 89 -0.00904 9.42504 90 -0.00910 9.69432 91 -0.00917 9.96360 92 -0.00922 10.23289 93 -0.00928 10.50217 94 -0.00933 10.77146 95 -0.00938 11.04075 96 -0.00943 11.31004 97 -0.00948 11.57932 98 -0.00952 11.84861 99 -0.00956 12.11789 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.015499 -0.270154 -0.452250 2 8 0 3.156338 -0.241767 0.464655 3 8 0 1.324482 1.259954 -0.547087 4 6 0 -2.998275 -1.055783 -0.162309 5 6 0 -1.710206 -1.556268 0.035749 6 6 0 -0.634609 -0.676656 0.240648 7 6 0 -0.865769 0.713392 0.231347 8 6 0 -2.160183 1.207358 0.028992 9 6 0 -3.225847 0.324997 -0.161591 10 1 0 -3.829117 -1.742969 -0.317485 11 1 0 -1.541958 -2.631495 0.037018 12 1 0 -2.337164 2.282275 0.016677 13 1 0 -4.231941 0.711373 -0.314504 14 6 0 0.305150 1.642363 0.384175 15 6 0 0.731198 -1.197438 0.489226 16 1 0 0.717786 1.640606 1.411125 17 1 0 0.080424 2.686625 0.087133 18 1 0 0.972841 -1.147981 1.573544 19 1 0 0.834652 -2.266776 0.228247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.463911 0.000000 3 O 1.681585 2.575750 0.000000 4 C 5.083229 6.239790 4.919037 0.000000 5 C 3.971538 5.059163 4.180925 1.396007 0.000000 6 C 2.769192 3.822380 2.865139 2.427557 1.404497 7 C 3.120316 4.140545 2.387862 2.798666 2.429546 8 C 4.455441 5.527673 3.532353 2.420909 2.800027 9 C 5.283029 6.437833 4.661357 1.399408 2.423895 10 H 6.028838 7.187623 5.969074 1.089312 2.156250 11 H 4.297769 5.288446 4.868371 2.154869 1.088312 12 H 5.067589 6.062181 3.843256 3.407600 3.889454 13 H 6.325573 7.490143 5.588280 2.160540 3.409401 14 C 2.698633 3.418435 1.432663 4.300146 3.796617 15 C 1.842732 2.606763 2.732161 3.788606 2.508955 16 H 2.967697 3.222681 2.085082 4.853382 4.243443 17 H 3.574632 4.263714 1.996323 4.852446 4.605556 18 H 2.441631 2.611230 3.227829 4.334910 3.119335 19 H 2.417432 3.089786 3.644022 4.038609 2.649184 6 7 8 9 10 6 C 0.000000 7 C 1.409169 0.000000 8 C 2.433451 1.400163 0.000000 9 C 2.807066 2.423886 1.396611 0.000000 10 H 3.413710 3.887976 3.407318 2.159796 0.000000 11 H 2.164751 3.418080 3.888324 3.408192 2.479162 12 H 3.421130 2.161592 1.089459 2.156960 4.305831 13 H 3.895590 3.410143 2.157817 1.088528 2.487181 14 C 2.506311 1.502462 2.528488 3.808051 5.389337 15 C 1.482711 2.503613 3.788792 4.289473 4.663138 16 H 2.927233 2.181570 3.221910 4.444829 5.925453 17 H 3.441875 2.193109 2.685504 4.070698 5.921953 18 H 2.140713 2.940525 4.212968 4.775912 5.195074 19 H 2.165031 3.431157 4.591115 4.832898 4.724715 11 12 13 14 15 11 H 0.000000 12 H 4.977741 0.000000 13 H 4.305153 2.483465 0.000000 14 C 4.668853 2.743422 4.684025 0.000000 15 C 2.725482 4.663320 5.377945 2.873503 0.000000 16 H 5.024486 3.418910 5.323633 1.106751 2.984052 17 H 5.560310 2.452181 4.760192 1.108702 3.958678 18 H 3.299385 5.014641 5.840520 3.105870 1.112017 19 H 2.412025 5.549688 5.902060 3.947917 1.105575 16 17 18 19 16 H 0.000000 17 H 1.803703 0.000000 18 H 2.804933 4.208329 0.000000 19 H 4.084175 5.012480 1.755170 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186885 0.6905410 0.5684722 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87083 -0.80670 -0.78776 -0.71687 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61065 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54452 -0.53554 -0.52747 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47643 -0.46801 -0.45627 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36631 -0.35907 -0.32605 Alpha virt. eigenvalues -- -0.00519 -0.00221 0.01035 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11277 0.12338 0.13329 0.15699 Alpha virt. eigenvalues -- 0.16407 0.16872 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19026 0.19521 0.19905 0.20429 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21501 0.21779 0.22141 Alpha virt. eigenvalues -- 0.23000 0.23415 0.26620 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.779399 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.699624 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.562140 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.110840 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.206678 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.907009 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 4.102340 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.123439 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.167082 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853986 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.846068 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850885 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 0.848979 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.018033 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.611403 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.863597 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.845718 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.792089 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 0.810690 Mulliken charges: 1 1 S 1.220601 2 O -0.699624 3 O -0.562140 4 C -0.110840 5 C -0.206678 6 C 0.092991 7 C -0.102340 8 C -0.123439 9 C -0.167082 10 H 0.146014 11 H 0.153932 12 H 0.149115 13 H 0.151021 14 C -0.018033 15 C -0.611403 16 H 0.136403 17 H 0.154282 18 H 0.207911 19 H 0.189310 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.220601 2 O -0.699624 3 O -0.562140 4 C 0.035174 5 C -0.052747 6 C 0.092991 7 C -0.102340 8 C 0.025675 9 C -0.016060 14 C 0.272652 15 C -0.214182 APT charges: 1 1 S 1.220601 2 O -0.699624 3 O -0.562140 4 C -0.110840 5 C -0.206678 6 C 0.092991 7 C -0.102340 8 C -0.123439 9 C -0.167082 10 H 0.146014 11 H 0.153932 12 H 0.149115 13 H 0.151021 14 C -0.018033 15 C -0.611403 16 H 0.136403 17 H 0.154282 18 H 0.207911 19 H 0.189310 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.220601 2 O -0.699624 3 O -0.562140 4 C 0.035174 5 C -0.052747 6 C 0.092991 7 C -0.102340 8 C 0.025675 9 C -0.016060 14 C 0.272652 15 C -0.214182 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0449 Y= -0.9985 Z= -0.6143 Tot= 4.2114 N-N= 3.410668123849D+02 E-N=-6.103378815808D+02 KE=-3.436847820509D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.393 -5.619 95.101 11.355 -2.420 30.589 This type of calculation cannot be archived. IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 Job cpu time: 0 days 0 hours 5 minutes 17.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 11 18:57:17 2017.