Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10043297/Gau-1430.inp" -scrdir="/home/scan-user-1/run/10043297/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 1434. 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: ES64L-G09RevD.01 24-Apr-2013 28-Jan-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1146193.cx1/rwf ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,phase(3,14)) pm6 geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,101=3,102=14/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,101=3,102=14/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,101=3,102=14/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.51587 -1.17045 -0.23122 C 1.42825 -1.40181 0.54141 C 0.48969 -0.33541 0.88077 C 0.76234 0.99844 0.35257 C 1.9352 1.17393 -0.49841 C 2.77829 0.14961 -0.76703 H 3.22019 -1.96547 -0.47663 H 1.21569 -2.3938 0.9389 H 2.10883 2.17214 -0.90131 H 3.66117 0.28006 -1.38901 S -2.06522 -0.27967 -0.2895 O -1.76691 1.13226 -0.44877 O -1.81667 -1.38187 -1.15928 C -0.67843 -0.62127 1.546 H -0.90976 -1.6279 1.87072 H -1.24527 0.12849 2.08549 C -0.12995 2.02152 0.52524 H -0.88691 2.0414 1.30168 H -0.05923 2.94927 -0.02951 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515869 -1.170449 -0.231222 2 6 0 1.428247 -1.401810 0.541407 3 6 0 0.489688 -0.335408 0.880768 4 6 0 0.762341 0.998439 0.352570 5 6 0 1.935196 1.173928 -0.498408 6 6 0 2.778293 0.149612 -0.767034 7 1 0 3.220188 -1.965468 -0.476633 8 1 0 1.215690 -2.393802 0.938896 9 1 0 2.108826 2.172143 -0.901310 10 1 0 3.661168 0.280064 -1.389014 11 16 0 -2.065225 -0.279665 -0.289495 12 8 0 -1.766911 1.132256 -0.448768 13 8 0 -1.816665 -1.381874 -1.159275 14 6 0 -0.678432 -0.621266 1.546001 15 1 0 -0.909762 -1.627896 1.870717 16 1 0 -1.245265 0.128491 2.085487 17 6 0 -0.129950 2.021520 0.525242 18 1 0 -0.886913 2.041397 1.301680 19 1 0 -0.059226 2.949266 -0.029507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354033 0.000000 3 C 2.457483 1.460573 0.000000 4 C 2.849517 2.498056 1.460302 0.000000 5 C 2.429953 2.823586 2.503940 1.459640 0.000000 6 C 1.448628 2.437530 2.861505 2.457251 1.353586 7 H 1.090113 2.136625 3.457638 3.938697 3.392269 8 H 2.134534 1.089599 2.183448 3.472262 3.913084 9 H 3.433311 3.913791 3.476381 2.182388 1.090372 10 H 2.180867 3.397229 3.948291 3.457221 2.138025 11 S 4.667260 3.762174 2.810730 3.168742 4.261449 12 O 4.867441 4.196543 3.002323 2.656533 3.702674 13 O 4.435858 3.663628 3.252096 3.821366 4.587519 14 C 3.696442 2.461007 1.374319 2.474581 3.772715 15 H 4.045041 2.698975 2.146855 3.463861 4.642925 16 H 4.604402 3.445819 2.162548 2.791110 4.229041 17 C 4.214411 3.761307 2.462815 1.368464 2.455830 18 H 4.923888 4.218253 2.778741 2.169933 3.457907 19 H 4.862495 4.633614 3.452389 2.150972 2.710980 6 7 8 9 10 6 C 0.000000 7 H 2.180176 0.000000 8 H 3.438151 2.491025 0.000000 9 H 2.134677 4.305264 5.003189 0.000000 10 H 1.087817 2.463598 4.306865 2.495513 0.000000 11 S 4.885897 5.550905 4.091812 4.879383 5.857800 12 O 4.661090 5.870931 4.822303 4.038254 5.574436 13 O 4.859315 5.116295 3.823807 5.301609 5.729003 14 C 4.230051 4.593165 2.664237 4.643412 5.315904 15 H 4.870217 4.762404 2.443859 5.588945 5.929550 16 H 4.932174 5.557823 3.705797 4.934308 6.014002 17 C 3.692140 5.303136 4.634320 2.658920 4.590166 18 H 4.614343 6.007133 4.921742 3.720848 5.570204 19 H 4.053828 5.925292 5.577777 2.462602 4.776424 11 12 13 14 15 11 S 0.000000 12 O 1.451854 0.000000 13 O 1.425891 2.613072 0.000000 14 C 2.325711 2.870319 3.031933 0.000000 15 H 2.796308 3.705827 3.172357 1.082709 0.000000 16 H 2.545479 2.775267 3.624387 1.083734 1.800995 17 C 3.115211 2.102172 4.155201 2.885671 3.966944 18 H 3.050834 2.159862 4.317351 2.681964 3.713225 19 H 3.810200 2.528536 4.808715 3.951498 5.028387 16 17 18 19 16 H 0.000000 17 C 2.694782 0.000000 18 H 2.098089 1.084548 0.000000 19 H 3.719766 1.083264 1.811450 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6575489 0.8108650 0.6890030 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0720775101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.540826520370E-02 A.U. after 22 cycles NFock= 21 Conv=0.99D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.88D-04 Max=4.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.67D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.81D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16686 -1.09743 -1.08153 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84633 -0.77303 -0.74642 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56413 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43963 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37824 -0.34186 -0.31061 Alpha virt. eigenvalues -- -0.03545 -0.00814 0.02267 0.03184 0.04514 Alpha virt. eigenvalues -- 0.09322 0.10419 0.14093 0.14312 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21435 0.21470 0.22320 Alpha virt. eigenvalues -- 0.22499 0.22677 0.23314 0.28455 0.29398 Alpha virt. eigenvalues -- 0.30003 0.30518 0.33595 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058250 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243066 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808360 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142123 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079185 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209123 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857461 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838216 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856493 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846394 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.808452 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.645440 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.621924 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.529736 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826400 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826680 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.101212 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848906 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.852580 Mulliken charges: 1 1 C -0.058250 2 C -0.243066 3 C 0.191640 4 C -0.142123 5 C -0.079185 6 C -0.209123 7 H 0.142539 8 H 0.161784 9 H 0.143507 10 H 0.153606 11 S 1.191548 12 O -0.645440 13 O -0.621924 14 C -0.529736 15 H 0.173600 16 H 0.173320 17 C -0.101212 18 H 0.151094 19 H 0.147420 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084290 2 C -0.081282 3 C 0.191640 4 C -0.142123 5 C 0.064322 6 C -0.055517 11 S 1.191548 12 O -0.645440 13 O -0.621924 14 C -0.182816 17 C 0.197303 APT charges: 1 1 C -0.058250 2 C -0.243066 3 C 0.191640 4 C -0.142123 5 C -0.079185 6 C -0.209123 7 H 0.142539 8 H 0.161784 9 H 0.143507 10 H 0.153606 11 S 1.191548 12 O -0.645440 13 O -0.621924 14 C -0.529736 15 H 0.173600 16 H 0.173320 17 C -0.101212 18 H 0.151094 19 H 0.147420 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084290 2 C -0.081282 3 C 0.191640 4 C -0.142123 5 C 0.064322 6 C -0.055517 11 S 1.191548 12 O -0.645440 13 O -0.621924 14 C -0.182816 17 C 0.197303 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4322 Y= 1.3994 Z= 2.4964 Tot= 2.8944 N-N= 3.410720775101D+02 E-N=-6.107241476245D+02 KE=-3.438875523695D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.506 -5.261 124.259 -19.005 1.586 50.934 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006251 0.000009598 -0.000008034 2 6 -0.000010245 0.000002835 0.000005341 3 6 0.000024559 0.000008028 -0.000029174 4 6 0.000052734 -0.000045320 0.000010136 5 6 -0.000013946 0.000006497 0.000014295 6 6 0.000004302 -0.000015986 0.000001433 7 1 -0.000000062 0.000000296 0.000000145 8 1 0.000001043 0.000000515 0.000002036 9 1 0.000000165 -0.000000332 0.000000633 10 1 -0.000000566 -0.000000194 -0.000000114 11 16 0.000004159 -0.000058636 0.000019920 12 8 0.000021075 0.000059712 0.000013899 13 8 0.000000440 0.000000668 0.000001545 14 6 -0.000033448 0.000014246 -0.000007201 15 1 -0.000000543 0.000001253 -0.000006399 16 1 0.000005477 -0.000002924 0.000002318 17 6 -0.000087638 0.000011173 -0.000029064 18 1 0.000007235 -0.000000611 0.000012204 19 1 0.000019007 0.000009182 -0.000003918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087638 RMS 0.000021500 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 3 14 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2659 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.557847 -1.159873 -0.210965 2 6 0 1.469058 -1.391458 0.562269 3 6 0 0.531105 -0.325920 0.897406 4 6 0 0.802150 1.003795 0.370197 5 6 0 1.974011 1.182954 -0.477666 6 6 0 2.819580 0.158728 -0.745990 7 1 0 3.261887 -1.955520 -0.455364 8 1 0 1.257192 -2.383473 0.959855 9 1 0 2.147687 2.181251 -0.880179 10 1 0 3.702750 0.291284 -1.366987 11 16 0 -2.019105 -0.269653 -0.262689 12 8 0 -1.709558 1.146743 -0.421072 13 8 0 -1.773342 -1.369946 -1.138335 14 6 0 -0.648474 -0.612346 1.552199 15 1 0 -0.876380 -1.619768 1.877652 16 1 0 -1.202110 0.135612 2.108511 17 6 0 -0.105407 2.021907 0.533493 18 1 0 -0.842839 2.050815 1.329311 19 1 0 -0.040927 2.944950 -0.030572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355353 0.000000 3 C 2.455941 1.458576 0.000000 4 C 2.846345 2.493771 1.455870 0.000000 5 C 2.429163 2.822063 2.499901 1.457473 0.000000 6 C 1.446881 2.436909 2.858802 2.455612 1.354999 7 H 1.090164 2.137283 3.455829 3.935658 3.392513 8 H 2.135349 1.089521 2.182802 3.468190 3.911483 9 H 3.432082 3.912217 3.472615 2.181814 1.090310 10 H 2.180148 3.397503 3.945599 3.455280 2.138810 11 S 4.663009 3.755833 2.802241 3.159382 4.254557 12 O 4.855447 4.184856 2.987924 2.637275 3.684182 13 O 4.434337 3.661376 3.247262 3.813591 4.582187 14 C 3.699868 2.463924 1.379203 2.472519 3.771059 15 H 4.045706 2.698785 2.148473 3.460197 4.639774 16 H 4.603860 3.443537 2.164214 2.791512 4.227645 17 C 4.215550 3.759099 2.459648 1.373637 2.459728 18 H 4.923986 4.216926 2.779053 2.173049 3.457310 19 H 4.861660 4.629897 3.447746 2.153944 2.713760 6 7 8 9 10 6 C 0.000000 7 H 2.179483 0.000000 8 H 3.437113 2.490941 0.000000 9 H 2.135426 4.305204 5.001541 0.000000 10 H 1.087749 2.464457 4.306886 2.495432 0.000000 11 S 4.881593 5.546904 4.086193 4.873436 5.854378 12 O 4.647024 5.860074 4.813625 4.019866 5.560543 13 O 4.856512 5.114966 3.822797 5.296425 5.727090 14 C 4.231267 4.596232 2.668206 4.641031 5.317080 15 H 4.868949 4.762451 2.444939 5.585549 5.928594 16 H 4.931805 5.556398 3.703157 4.933361 6.013400 17 C 3.696493 5.304379 4.630964 2.664638 4.594447 18 H 4.615212 6.007043 4.920319 3.720499 5.570310 19 H 4.056766 5.924832 5.572983 2.468825 4.779442 11 12 13 14 15 11 S 0.000000 12 O 1.458451 0.000000 13 O 1.427516 2.617681 0.000000 14 C 2.299974 2.848524 3.013015 0.000000 15 H 2.776632 3.692140 3.156442 1.082940 0.000000 16 H 2.540533 2.771043 3.624227 1.084176 1.800210 17 C 3.089885 2.061652 4.132999 2.876103 3.957645 18 H 3.050022 2.152299 4.319342 2.679531 3.711466 19 H 3.781631 2.484023 4.779825 3.940639 5.017564 16 17 18 19 16 H 0.000000 17 C 2.691012 0.000000 18 H 2.098626 1.085342 0.000000 19 H 3.717042 1.083668 1.814338 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663669 0.8142280 0.6911045 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4377951278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.078114 0.017433 0.037572 Rot= 1.000000 0.000027 0.000017 -0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558614216487E-02 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.84D-05 Max=8.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.37D-06 Max=9.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.28D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.01D-08 Max=3.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.97D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154314 0.000246498 -0.000070376 2 6 -0.000212497 0.000176578 0.000195958 3 6 0.000378012 0.000156441 -0.000595391 4 6 0.000213545 -0.000821567 -0.000277485 5 6 -0.000422602 0.000050242 0.000215437 6 6 0.000031146 -0.000207722 0.000128378 7 1 -0.000001751 0.000005817 0.000007756 8 1 -0.000001034 0.000008821 0.000007009 9 1 -0.000022784 -0.000004090 0.000008025 10 1 -0.000003834 0.000014269 0.000013708 11 16 0.001210309 -0.000288692 0.001971443 12 8 0.002444442 0.001343129 0.001159444 13 8 0.000262736 0.000302698 0.000126721 14 6 -0.001640515 0.000028979 -0.001432797 15 1 -0.000041478 -0.000007169 -0.000079747 16 1 0.000103188 -0.000092428 0.000045869 17 6 -0.002508030 -0.000864434 -0.001319052 18 1 0.000195380 0.000063558 0.000019113 19 1 -0.000138546 -0.000110928 -0.000124012 ------------------------------------------------------------------- Cartesian Forces: Max 0.002508030 RMS 0.000727763 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 = 0.000003121 at pt 43 Maximum DWI gradient std dev = 0.070975922 at pt 42 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 0.26581 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.558501 -1.158521 -0.211047 2 6 0 1.468297 -1.390171 0.563300 3 6 0 0.531979 -0.325313 0.893818 4 6 0 0.801431 0.999381 0.368092 5 6 0 1.971589 1.182773 -0.476324 6 6 0 2.819555 0.158072 -0.745013 7 1 0 3.261707 -1.955230 -0.454620 8 1 0 1.256977 -2.382313 0.960592 9 1 0 2.145548 2.180971 -0.878742 10 1 0 3.702571 0.292913 -1.365615 11 16 0 -2.015034 -0.269537 -0.256298 12 8 0 -1.693993 1.153432 -0.413148 13 8 0 -1.771618 -1.368086 -1.137626 14 6 0 -0.660206 -0.612045 1.538761 15 1 0 -0.882588 -1.620084 1.866962 16 1 0 -1.198213 0.133479 2.113835 17 6 0 -0.123461 2.012763 0.521685 18 1 0 -0.837726 2.052876 1.338668 19 1 0 -0.061352 2.932332 -0.049105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357136 0.000000 3 C 2.453926 1.455972 0.000000 4 C 2.842400 2.488528 1.450450 0.000000 5 C 2.428270 2.820312 2.494812 1.454627 0.000000 6 C 1.444537 2.436111 2.855247 2.453493 1.356927 7 H 1.090217 2.138170 3.453452 3.931862 3.392925 8 H 2.136439 1.089424 2.182047 3.463298 3.909634 9 H 3.430533 3.910397 3.468001 2.181146 1.090230 10 H 2.179125 3.397862 3.942068 3.452746 2.139858 11 S 4.659352 3.749820 2.795202 3.151585 4.248621 12 O 4.844551 4.174139 2.974861 2.619391 3.666244 13 O 4.433102 3.659329 3.243563 3.806924 4.577751 14 C 3.704124 2.467292 1.385450 2.470535 3.769388 15 H 4.046265 2.697973 2.150452 3.456029 4.636090 16 H 4.602960 3.440341 2.166217 2.792129 4.225824 17 C 4.217447 3.757044 2.456559 1.380565 2.464577 18 H 4.924332 4.215864 2.780246 2.176857 3.455941 19 H 4.860548 4.625894 3.442876 2.157486 2.715938 6 7 8 9 10 6 C 0.000000 7 H 2.178503 0.000000 8 H 3.435739 2.490817 0.000000 9 H 2.136420 4.305096 4.999627 0.000000 10 H 1.087680 2.465445 4.306856 2.495222 0.000000 11 S 4.878006 5.543003 4.080527 4.868559 5.851320 12 O 4.633895 5.850167 4.805921 4.001835 5.547125 13 O 4.854088 5.113277 3.821461 5.292165 5.725177 14 C 4.232900 4.599904 2.672773 4.638697 5.318663 15 H 4.867250 4.762064 2.445452 5.581803 5.927293 16 H 4.931134 5.554328 3.699613 4.932391 6.012461 17 C 3.702127 5.306364 4.627628 2.671683 4.599816 18 H 4.616028 6.007175 4.919515 3.719306 5.570002 19 H 4.059609 5.924139 5.568027 2.474519 4.781929 11 12 13 14 15 11 S 0.000000 12 O 1.467143 0.000000 13 O 1.429266 2.624680 0.000000 14 C 2.274886 2.827644 2.994976 0.000000 15 H 2.759465 3.680988 3.143474 1.083196 0.000000 16 H 2.539124 2.769792 3.627050 1.084421 1.798764 17 C 3.064669 2.019637 4.110946 2.865686 3.947610 18 H 3.053453 2.147336 4.325179 2.678312 3.711031 19 H 3.756563 2.441829 4.754312 3.929701 5.007019 16 17 18 19 16 H 0.000000 17 C 2.687330 0.000000 18 H 2.101171 1.085931 0.000000 19 H 3.715420 1.084097 1.817172 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6746099 0.8173240 0.6929810 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7694113732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000213 -0.000115 -0.000106 Rot= 1.000000 0.000020 0.000001 -0.000033 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.622054770105E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.48D-04 Max=5.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.10D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.27D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.39D-08 Max=3.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.79D-09 Max=5.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000295166 0.000489756 -0.000115443 2 6 -0.000363965 0.000414154 0.000401208 3 6 0.000616540 0.000244860 -0.001213782 4 6 0.000150067 -0.001592390 -0.000682710 5 6 -0.000836217 0.000044531 0.000480327 6 6 0.000047587 -0.000364729 0.000295438 7 1 -0.000007365 0.000008489 0.000014515 8 1 -0.000006061 0.000024141 0.000013689 9 1 -0.000051317 -0.000007526 0.000028651 10 1 -0.000005717 0.000036500 0.000029727 11 16 0.002957313 -0.000341911 0.004805046 12 8 0.006045897 0.003043942 0.003000963 13 8 0.000651376 0.000673445 0.000282657 14 6 -0.003687812 0.000096330 -0.003663935 15 1 -0.000122916 -0.000007875 -0.000216429 16 1 0.000173662 -0.000136472 0.000110738 17 6 -0.005725418 -0.002452753 -0.003298632 18 1 0.000309873 0.000102539 0.000107567 19 1 -0.000440695 -0.000275033 -0.000379594 ------------------------------------------------------------------- Cartesian Forces: Max 0.006045897 RMS 0.001737126 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 = 0.000004484 at pt 68 Maximum DWI gradient std dev = 0.038739669 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 0.53157 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.559300 -1.157062 -0.211294 2 6 0 1.467447 -1.388794 0.564462 3 6 0 0.533432 -0.324598 0.890098 4 6 0 0.801235 0.994660 0.365938 5 6 0 1.969175 1.182693 -0.474778 6 6 0 2.819631 0.157132 -0.744044 7 1 0 3.261359 -1.955078 -0.454118 8 1 0 1.256661 -2.381194 0.961108 9 1 0 2.143528 2.180631 -0.877424 10 1 0 3.702285 0.294417 -1.364523 11 16 0 -2.011302 -0.269787 -0.250164 12 8 0 -1.678506 1.161099 -0.405286 13 8 0 -1.769932 -1.366604 -1.137030 14 6 0 -0.672016 -0.611626 1.525810 15 1 0 -0.887587 -1.620182 1.857892 16 1 0 -1.193211 0.131003 2.120224 17 6 0 -0.142102 2.003705 0.509970 18 1 0 -0.830962 2.056262 1.348588 19 1 0 -0.080027 2.920773 -0.065801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359279 0.000000 3 C 2.451572 1.452906 0.000000 4 C 2.837939 2.482761 1.444613 0.000000 5 C 2.427371 2.818562 2.489212 1.451290 0.000000 6 C 1.441771 2.435257 2.851174 2.451007 1.359248 7 H 1.090266 2.139230 3.450648 3.927551 3.393490 8 H 2.137731 1.089320 2.181212 3.458038 3.907779 9 H 3.428818 3.908569 3.463050 2.180419 1.090138 10 H 2.177877 3.398335 3.938037 3.449772 2.141110 11 S 4.656090 3.743994 2.789063 3.144642 4.243153 12 O 4.834306 4.164059 2.962767 2.602231 3.648407 13 O 4.432059 3.657347 3.240449 3.800707 4.573665 14 C 3.708967 2.470927 1.392702 2.468993 3.768000 15 H 4.046856 2.696792 2.152779 3.451876 4.632337 16 H 4.601786 3.436463 2.168427 2.793070 4.223834 17 C 4.219981 3.755351 2.453944 1.388813 2.470076 18 H 4.924689 4.214966 2.782135 2.180978 3.453774 19 H 4.859625 4.622150 3.438388 2.161697 2.717979 6 7 8 9 10 6 C 0.000000 7 H 2.177295 0.000000 8 H 3.434170 2.490634 0.000000 9 H 2.137627 4.304977 4.997697 0.000000 10 H 1.087621 2.466472 4.306801 2.494953 0.000000 11 S 4.874843 5.539202 4.074899 4.864218 5.848521 12 O 4.621250 5.840824 4.798967 3.983755 5.533913 13 O 4.851834 5.111415 3.819926 5.288236 5.723277 14 C 4.234953 4.603957 2.677695 4.636757 5.320663 15 H 4.865428 4.761439 2.445641 5.578153 5.925924 16 H 4.930276 5.551772 3.695478 4.931602 6.011327 17 C 3.708671 5.308952 4.624651 2.679602 4.605942 18 H 4.616560 6.007303 4.919280 3.717282 5.569147 19 H 4.062725 5.923646 5.563464 2.480068 4.784382 11 12 13 14 15 11 S 0.000000 12 O 1.477245 0.000000 13 O 1.431013 2.633077 0.000000 14 C 2.250473 2.807973 2.977605 0.000000 15 H 2.744121 3.671928 3.132473 1.083483 0.000000 16 H 2.539418 2.770345 3.631135 1.084652 1.796907 17 C 3.039816 1.976921 4.089183 2.855293 3.937664 18 H 3.059365 2.143764 4.333125 2.678487 3.711986 19 H 3.734098 2.401425 4.731270 3.919378 4.997302 16 17 18 19 16 H 0.000000 17 C 2.684169 0.000000 18 H 2.105532 1.086541 0.000000 19 H 3.714930 1.084611 1.819830 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6823222 0.8202487 0.6947064 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0763333920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000156 -0.000094 -0.000060 Rot= 1.000000 0.000016 -0.000009 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749517621074E-02 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=6.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.43D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.03D-07 Max=7.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.63D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.57D-09 Max=7.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000533035 0.000848493 -0.000229701 2 6 -0.000582899 0.000767317 0.000711900 3 6 0.001093597 0.000376098 -0.002092135 4 6 0.000255531 -0.002700972 -0.001208929 5 6 -0.001374411 0.000059765 0.000931587 6 6 0.000100262 -0.000673020 0.000515864 7 1 -0.000020034 0.000007698 0.000017094 8 1 -0.000014414 0.000045529 0.000019290 9 1 -0.000086774 -0.000015578 0.000054835 10 1 -0.000014071 0.000062562 0.000040442 11 16 0.004983908 -0.000798505 0.008424275 12 8 0.010880766 0.005870430 0.005494806 13 8 0.001166011 0.000967367 0.000422193 14 6 -0.006428053 0.000272923 -0.006563400 15 1 -0.000198442 -0.000001294 -0.000367257 16 1 0.000296053 -0.000190286 0.000245920 17 6 -0.010316268 -0.004618363 -0.006031196 18 1 0.000491175 0.000191402 0.000281454 19 1 -0.000764971 -0.000471566 -0.000667040 ------------------------------------------------------------------- Cartesian Forces: Max 0.010880766 RMS 0.003114972 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 = 0.000004749 at pt 68 Maximum DWI gradient std dev = 0.017190594 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 0.79737 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.560246 -1.155518 -0.211696 2 6 0 1.466510 -1.387359 0.565740 3 6 0 0.535380 -0.323892 0.886275 4 6 0 0.801547 0.989760 0.363736 5 6 0 1.966792 1.182733 -0.473013 6 6 0 2.819800 0.155924 -0.743084 7 1 0 3.260874 -1.955053 -0.453824 8 1 0 1.256307 -2.380136 0.961465 9 1 0 2.141664 2.180257 -0.876183 10 1 0 3.701882 0.295801 -1.363729 11 16 0 -2.007897 -0.270387 -0.244272 12 8 0 -1.663144 1.169653 -0.397470 13 8 0 -1.768279 -1.365443 -1.136525 14 6 0 -0.683813 -0.611084 1.513361 15 1 0 -0.891721 -1.620104 1.849992 16 1 0 -1.187350 0.128281 2.127252 17 6 0 -0.161264 1.994747 0.498317 18 1 0 -0.822789 2.060755 1.358606 19 1 0 -0.096896 2.910287 -0.080774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361769 0.000000 3 C 2.448923 1.449382 0.000000 4 C 2.833084 2.476626 1.438601 0.000000 5 C 2.426498 2.816853 2.483248 1.447475 0.000000 6 C 1.438618 2.434366 2.846684 2.448199 1.361946 7 H 1.090304 2.140451 3.447444 3.922833 3.394218 8 H 2.139217 1.089215 2.180259 3.452577 3.905963 9 H 3.426974 3.906771 3.457914 2.179586 1.090037 10 H 2.176428 3.398936 3.933607 3.446397 2.142559 11 S 4.653219 3.738348 2.783748 3.138570 4.238163 12 O 4.824724 4.154614 2.951641 2.585826 3.630746 13 O 4.431196 3.655413 3.237807 3.794966 4.569923 14 C 3.714316 2.474768 1.400766 2.467921 3.766851 15 H 4.047526 2.695315 2.155350 3.447826 4.628535 16 H 4.600357 3.431975 2.170779 2.794252 4.221594 17 C 4.223139 3.754042 2.451920 1.398254 2.476181 18 H 4.924955 4.214144 2.784647 2.185237 3.450726 19 H 4.858838 4.618655 3.434365 2.166382 2.719761 6 7 8 9 10 6 C 0.000000 7 H 2.175877 0.000000 8 H 3.432433 2.490386 0.000000 9 H 2.139044 4.304859 4.995797 0.000000 10 H 1.087582 2.467541 4.306738 2.494625 0.000000 11 S 4.872085 5.535518 4.069382 4.860434 5.845966 12 O 4.609109 5.832060 4.792797 3.965735 5.520940 13 O 4.849723 5.109413 3.818283 5.284640 5.721364 14 C 4.237351 4.608321 2.682946 4.635172 5.323006 15 H 4.863507 4.760651 2.445640 5.574602 5.924515 16 H 4.929182 5.548777 3.690891 4.930878 6.009958 17 C 3.716058 5.312111 4.622079 2.688334 4.612757 18 H 4.616702 6.007322 4.919540 3.714370 5.567658 19 H 4.065991 5.923286 5.559316 2.485310 4.786671 11 12 13 14 15 11 S 0.000000 12 O 1.488637 0.000000 13 O 1.432718 2.642720 0.000000 14 C 2.226779 2.789514 2.960916 0.000000 15 H 2.730114 3.664550 3.122898 1.083821 0.000000 16 H 2.540937 2.772194 3.636060 1.084930 1.794748 17 C 3.015348 1.933613 4.067688 2.844948 3.927816 18 H 3.067233 2.141042 4.342633 2.679923 3.714153 19 H 3.714208 2.362887 4.710626 3.909704 4.988391 16 17 18 19 16 H 0.000000 17 C 2.681413 0.000000 18 H 2.111439 1.087230 0.000000 19 H 3.715377 1.085220 1.822208 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6895171 0.8230059 0.6962782 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3607615336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000106 -0.000074 -0.000028 Rot= 1.000000 0.000013 -0.000016 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.959932020135E-02 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.78D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=8.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.71D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.28D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.72D-09 Max=9.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000884195 0.001322402 -0.000416624 2 6 -0.000874359 0.001210422 0.001137991 3 6 0.001818339 0.000465013 -0.003190390 4 6 0.000531331 -0.004057490 -0.001906654 5 6 -0.002014335 0.000129394 0.001564158 6 6 0.000194517 -0.001147609 0.000792149 7 1 -0.000040051 0.000002540 0.000014336 8 1 -0.000024907 0.000068703 0.000020373 9 1 -0.000126588 -0.000026948 0.000082523 10 1 -0.000029190 0.000091481 0.000043682 11 16 0.007132632 -0.001767708 0.012688825 12 8 0.016813790 0.009904958 0.008535878 13 8 0.001798415 0.001167293 0.000542129 14 6 -0.009757042 0.000516258 -0.009951841 15 1 -0.000264964 0.000008235 -0.000517210 16 1 0.000468921 -0.000263192 0.000433411 17 6 -0.016169165 -0.007286638 -0.009417607 18 1 0.000755045 0.000343022 0.000500203 19 1 -0.001096586 -0.000680137 -0.000955332 ------------------------------------------------------------------- Cartesian Forces: Max 0.016813790 RMS 0.004820442 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 = 0.000003838 at pt 69 Maximum DWI gradient std dev = 0.009231335 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 1.06320 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.561321 -1.153915 -0.212210 2 6 0 1.465506 -1.385901 0.567117 3 6 0 0.537642 -0.323335 0.882418 4 6 0 0.802212 0.984862 0.361427 5 6 0 1.964444 1.182891 -0.471076 6 6 0 2.820042 0.154506 -0.742123 7 1 0 3.260280 -1.955129 -0.453691 8 1 0 1.255959 -2.379167 0.961690 9 1 0 2.139924 2.179870 -0.875034 10 1 0 3.701377 0.297095 -1.363187 11 16 0 -2.004769 -0.271281 -0.238564 12 8 0 -1.647872 1.178975 -0.389703 13 8 0 -1.766640 -1.364521 -1.136087 14 6 0 -0.695490 -0.610475 1.501370 15 1 0 -0.895281 -1.619946 1.842883 16 1 0 -1.180962 0.125331 2.134464 17 6 0 -0.180822 1.985836 0.486705 18 1 0 -0.813468 2.066120 1.368255 19 1 0 -0.112195 2.900751 -0.094227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364543 0.000000 3 C 2.446088 1.445473 0.000000 4 C 2.828054 2.470382 1.432762 0.000000 5 C 2.425683 2.815222 2.477181 1.443280 0.000000 6 C 1.435169 2.433461 2.841973 2.445189 1.364951 7 H 1.090322 2.141794 3.443936 3.917915 3.395094 8 H 2.140853 1.089116 2.179153 3.447157 3.904232 9 H 3.425059 3.905043 3.452822 2.178612 1.089928 10 H 2.174834 3.399657 3.928981 3.442742 2.144163 11 S 4.650690 3.732869 2.779059 3.133214 4.233595 12 O 4.815723 4.145747 2.941377 2.569979 3.613235 13 O 4.430480 3.653509 3.235452 3.789611 4.566457 14 C 3.720013 2.478713 1.409314 2.467323 3.765893 15 H 4.048294 2.693635 2.157999 3.444012 4.624751 16 H 4.598698 3.426980 2.173136 2.795610 4.219105 17 C 4.226804 3.753062 2.450521 1.408546 2.482787 18 H 4.925007 4.213312 2.787657 2.189348 3.446741 19 H 4.858181 4.615398 3.430867 2.171265 2.721302 6 7 8 9 10 6 C 0.000000 7 H 2.174296 0.000000 8 H 3.430573 2.490063 0.000000 9 H 2.140636 4.304758 4.993973 0.000000 10 H 1.087568 2.468655 4.306681 2.494248 0.000000 11 S 4.869668 5.531941 4.064006 4.857130 5.843624 12 O 4.597390 5.823801 4.787366 3.947751 5.508163 13 O 4.847711 5.107290 3.816580 5.281297 5.719419 14 C 4.239979 4.612860 2.688434 4.633886 5.325581 15 H 4.861538 4.759757 2.445557 5.571188 5.923106 16 H 4.927843 5.545403 3.685986 4.930161 6.008352 17 C 3.724107 5.315707 4.619871 2.697748 4.620111 18 H 4.616314 6.007109 4.920203 3.710499 5.565434 19 H 4.069354 5.923037 5.555568 2.490254 4.788801 11 12 13 14 15 11 S 0.000000 12 O 1.501152 0.000000 13 O 1.434373 2.653406 0.000000 14 C 2.203778 2.772241 2.944847 0.000000 15 H 2.717036 3.658523 3.114285 1.084240 0.000000 16 H 2.543073 2.774814 3.641316 1.085312 1.792379 17 C 2.991216 1.889803 4.046377 2.834654 3.918077 18 H 3.076444 2.138615 4.353109 2.682499 3.717398 19 H 3.696546 2.325967 4.692036 3.900625 4.980192 16 17 18 19 16 H 0.000000 17 C 2.678968 0.000000 18 H 2.118676 1.088033 0.000000 19 H 3.716488 1.085938 1.824074 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962451 0.8256236 0.6977142 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6275756618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000067 -0.000058 -0.000012 Rot= 1.000000 0.000010 -0.000020 -0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126709156285E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.49D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.28D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.54D-07 Max=7.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.92D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.95D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.00D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001324641 0.001856314 -0.000643136 2 6 -0.001205842 0.001677021 0.001643780 3 6 0.002640020 0.000381978 -0.004372192 4 6 0.000889880 -0.005419881 -0.002781936 5 6 -0.002688762 0.000269070 0.002312431 6 6 0.000321289 -0.001728514 0.001109038 7 1 -0.000064767 -0.000006646 0.000007267 8 1 -0.000032918 0.000088595 0.000017568 9 1 -0.000166494 -0.000038808 0.000107966 10 1 -0.000050048 0.000121744 0.000039658 11 16 0.009215182 -0.003155290 0.017257707 12 8 0.023324379 0.014798610 0.011841358 13 8 0.002508163 0.001311068 0.000658237 14 6 -0.013287445 0.000769621 -0.013482811 15 1 -0.000330705 0.000015528 -0.000668794 16 1 0.000660408 -0.000351347 0.000624778 17 6 -0.022728645 -0.010252121 -0.013164013 18 1 0.001074108 0.000538346 0.000706849 19 1 -0.001402444 -0.000875289 -0.001213755 ------------------------------------------------------------------- Cartesian Forces: Max 0.023324379 RMS 0.006701314 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 = 0.000001520 at pt 71 Maximum DWI gradient std dev = 0.005911416 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 1.32904 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.562500 -1.152287 -0.212781 2 6 0 1.464472 -1.384458 0.568565 3 6 0 0.540000 -0.323053 0.878599 4 6 0 0.803031 0.980152 0.358957 5 6 0 1.962147 1.183158 -0.469018 6 6 0 2.820335 0.152962 -0.741147 7 1 0 3.259608 -1.955280 -0.453671 8 1 0 1.255660 -2.378302 0.961824 9 1 0 2.138279 2.179492 -0.873969 10 1 0 3.700792 0.298338 -1.362839 11 16 0 -2.001849 -0.272395 -0.232964 12 8 0 -1.632638 1.188922 -0.381974 13 8 0 -1.764991 -1.363742 -1.135683 14 6 0 -0.706951 -0.609846 1.489737 15 1 0 -0.898582 -1.619792 1.836155 16 1 0 -1.174399 0.122183 2.141418 17 6 0 -0.200643 1.976869 0.475087 18 1 0 -0.803310 2.072085 1.377102 19 1 0 -0.126229 2.891970 -0.106426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367505 0.000000 3 C 2.443203 1.441301 0.000000 4 C 2.823104 2.464310 1.427431 0.000000 5 C 2.424950 2.813700 2.471285 1.438855 0.000000 6 C 1.431546 2.432565 2.837269 2.442128 1.368154 7 H 1.090315 2.143203 3.440258 3.913043 3.396091 8 H 2.142578 1.089028 2.177876 3.442026 3.902619 9 H 3.423139 3.903416 3.448003 2.177478 1.089811 10 H 2.173167 3.400478 3.924382 3.438964 2.145858 11 S 4.648429 3.727534 2.774732 3.128353 4.229376 12 O 4.807189 4.137379 2.931804 2.554417 3.595844 13 O 4.429858 3.651620 3.233165 3.784511 4.563190 14 C 3.725872 2.482672 1.417966 2.467145 3.765059 15 H 4.049172 2.691876 2.160547 3.440540 4.621053 16 H 4.596840 3.421619 2.175342 2.797053 4.216393 17 C 4.230808 3.752315 2.449698 1.419257 2.489774 18 H 4.924731 4.212393 2.790999 2.193004 3.441817 19 H 4.857632 4.612350 3.427902 2.176040 2.722651 6 7 8 9 10 6 C 0.000000 7 H 2.172623 0.000000 8 H 3.428647 2.489655 0.000000 9 H 2.142350 4.304691 4.992258 0.000000 10 H 1.087584 2.469823 4.306638 2.493828 0.000000 11 S 4.867508 5.528448 4.058784 4.854204 5.841444 12 O 4.585978 5.815946 4.782588 3.929771 5.495518 13 O 4.845748 5.105062 3.814866 5.278117 5.717421 14 C 4.242696 4.617426 2.694063 4.632801 5.328244 15 H 4.859578 4.758824 2.445517 5.567931 5.921742 16 H 4.926259 5.541729 3.680905 4.929393 6.006524 17 C 3.732583 5.319561 4.617927 2.707687 4.627811 18 H 4.615281 6.006555 4.921155 3.705645 5.562409 19 H 4.072748 5.922863 5.552166 2.494944 4.790782 11 12 13 14 15 11 S 0.000000 12 O 1.514586 0.000000 13 O 1.435981 2.664899 0.000000 14 C 2.181360 2.756042 2.929273 0.000000 15 H 2.704427 3.653465 3.106131 1.084767 0.000000 16 H 2.545202 2.777664 3.646390 1.085846 1.789899 17 C 2.967300 1.845542 4.025102 2.824350 3.908401 18 H 3.086324 2.135910 4.363924 2.686024 3.721527 19 H 3.680648 2.290320 4.675039 3.892003 4.972539 16 17 18 19 16 H 0.000000 17 C 2.676699 0.000000 18 H 2.126971 1.088992 0.000000 19 H 3.717954 1.086786 1.825241 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7026051 0.8281419 0.6990420 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8834879270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000040 -0.000047 -0.000011 Rot= 1.000000 0.000008 -0.000023 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167392286485E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.97D-05 Max=9.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.60D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.25D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001788241 0.002351674 -0.000843894 2 6 -0.001504430 0.002075340 0.002153192 3 6 0.003290949 0.000030447 -0.005442464 4 6 0.001132532 -0.006469897 -0.003783621 5 6 -0.003288440 0.000464274 0.003058111 6 6 0.000455996 -0.002285824 0.001437091 7 1 -0.000089380 -0.000018285 -0.000001523 8 1 -0.000033400 0.000100567 0.000013393 9 1 -0.000201323 -0.000047433 0.000128783 10 1 -0.000073783 0.000151573 0.000031212 11 16 0.011070479 -0.004688049 0.021700054 12 8 0.029620981 0.019861429 0.015002777 13 8 0.003235200 0.001465764 0.000788205 14 6 -0.016482448 0.000975179 -0.016762503 15 1 -0.000406252 0.000016051 -0.000826771 16 1 0.000825533 -0.000444808 0.000760693 17 6 -0.029083684 -0.013238683 -0.016830763 18 1 0.001394102 0.000736941 0.000834794 19 1 -0.001650872 -0.001036262 -0.001416766 ------------------------------------------------------------------- Cartesian Forces: Max 0.029620981 RMS 0.008523926 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003357 at pt 27 Maximum DWI gradient std dev = 0.004609658 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 1.59490 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.563753 -1.150672 -0.213358 2 6 0 1.463453 -1.383063 0.570060 3 6 0 0.542250 -0.323129 0.874865 4 6 0 0.803798 0.975772 0.356282 5 6 0 1.959923 1.183517 -0.466889 6 6 0 2.820660 0.151376 -0.740146 7 1 0 3.258890 -1.955488 -0.453719 8 1 0 1.255452 -2.377551 0.961909 9 1 0 2.136707 2.179144 -0.872966 10 1 0 3.700142 0.299569 -1.362624 11 16 0 -1.999059 -0.273662 -0.227388 12 8 0 -1.617401 1.199354 -0.374269 13 8 0 -1.763308 -1.363013 -1.135283 14 6 0 -0.718133 -0.609229 1.478333 15 1 0 -0.901906 -1.619704 1.829447 16 1 0 -1.167966 0.118867 2.147748 17 6 0 -0.220596 1.967738 0.463414 18 1 0 -0.792637 2.078379 1.384797 19 1 0 -0.139270 2.883750 -0.117636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370551 0.000000 3 C 2.440395 1.437004 0.000000 4 C 2.818456 2.458648 1.422842 0.000000 5 C 2.424319 2.812308 2.465782 1.434362 0.000000 6 C 1.427878 2.431697 2.832767 2.439163 1.371442 7 H 1.090283 2.144618 3.436548 3.908435 3.397181 8 H 2.144326 1.088952 2.176438 3.437376 3.901147 9 H 3.421275 3.901911 3.443628 2.176189 1.089690 10 H 2.171496 3.401367 3.919999 3.435215 2.147572 11 S 4.646353 3.722322 2.770498 3.123742 4.225431 12 O 4.799017 4.129443 2.922736 2.538878 3.578558 13 O 4.429276 3.649737 3.230735 3.779513 4.560046 14 C 3.731722 2.486583 1.426391 2.467286 3.764281 15 H 4.050165 2.690163 2.162850 3.437461 4.617496 16 H 4.594810 3.416030 2.177253 2.798480 4.213490 17 C 4.234984 3.751700 2.449346 1.429984 2.497024 18 H 4.924045 4.211332 2.794494 2.195948 3.436001 19 H 4.857166 4.609484 3.425435 2.180449 2.723855 6 7 8 9 10 6 C 0.000000 7 H 2.170935 0.000000 8 H 3.426709 2.489157 0.000000 9 H 2.144126 4.304676 4.990675 0.000000 10 H 1.087626 2.471051 4.306616 2.493370 0.000000 11 S 4.865518 5.525015 4.053716 4.851555 5.839371 12 O 4.574769 5.808404 4.778379 3.911779 5.482949 13 O 4.843787 5.102747 3.813189 5.275017 5.715343 14 C 4.245376 4.621898 2.699758 4.631818 5.330863 15 H 4.857677 4.757921 2.445638 5.564840 5.920454 16 H 4.924441 5.537836 3.675768 4.928520 6.004485 17 C 3.741251 5.323499 4.616140 2.717992 4.635665 18 H 4.613527 6.005588 4.922277 3.699824 5.558556 19 H 4.076098 5.922724 5.549050 2.499413 4.792606 11 12 13 14 15 11 S 0.000000 12 O 1.528729 0.000000 13 O 1.437546 2.676968 0.000000 14 C 2.159365 2.740765 2.914029 0.000000 15 H 2.691866 3.649026 3.097987 1.085409 0.000000 16 H 2.546776 2.780291 3.650848 1.086550 1.787381 17 C 2.943469 1.800887 4.003710 2.813958 3.898713 18 H 3.096238 2.132425 4.374493 2.690268 3.726322 19 H 3.666076 2.255642 4.659195 3.883697 4.965264 16 17 18 19 16 H 0.000000 17 C 2.674474 0.000000 18 H 2.136038 1.090146 0.000000 19 H 3.719511 1.087802 1.825600 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7087151 0.8306022 0.7002913 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1353899174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000025 -0.000042 -0.000022 Rot= 1.000000 0.000007 -0.000022 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.217035444857E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.81D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.15D-08 Max=6.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.48D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002199249 0.002717121 -0.000954790 2 6 -0.001696409 0.002326930 0.002585851 3 6 0.003545658 -0.000581793 -0.006255828 4 6 0.001072502 -0.007002333 -0.004818978 5 6 -0.003717620 0.000680442 0.003682326 6 6 0.000571363 -0.002686323 0.001746200 7 1 -0.000108749 -0.000029992 -0.000008860 8 1 -0.000023145 0.000102303 0.000011227 9 1 -0.000226859 -0.000049875 0.000144822 10 1 -0.000096678 0.000179329 0.000022707 11 16 0.012608789 -0.006060177 0.025646151 12 8 0.034904099 0.024338079 0.017613147 13 8 0.003921361 0.001699892 0.000947146 14 6 -0.018905610 0.001088237 -0.019485929 15 1 -0.000497320 0.000007289 -0.000990877 16 1 0.000926900 -0.000531585 0.000801882 17 6 -0.034317038 -0.015944311 -0.019978581 18 1 0.001656888 0.000896638 0.000841872 19 1 -0.001817381 -0.001149870 -0.001549487 ------------------------------------------------------------------- Cartesian Forces: Max 0.034904099 RMS 0.010060540 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 = 0.000005483 at pt 28 Maximum DWI gradient std dev = 0.003853199 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26586 NET REACTION COORDINATE UP TO THIS POINT = 1.86076 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.565055 -1.149099 -0.213895 2 6 0 1.462485 -1.381748 0.571579 3 6 0 0.544235 -0.323593 0.871223 4 6 0 0.804343 0.971789 0.353372 5 6 0 1.957787 1.183952 -0.464725 6 6 0 2.821000 0.149821 -0.739106 7 1 0 3.258157 -1.955733 -0.453796 8 1 0 1.255372 -2.376917 0.961985 9 1 0 2.135194 2.178846 -0.871992 10 1 0 3.699441 0.300821 -1.362486 11 16 0 -1.996328 -0.275024 -0.221750 12 8 0 -1.602152 1.210145 -0.366593 13 8 0 -1.761562 -1.362251 -1.134857 14 6 0 -0.729021 -0.608655 1.467019 15 1 0 -0.905471 -1.619723 1.822474 16 1 0 -1.161891 0.115398 2.153200 17 6 0 -0.240550 1.958371 0.451654 18 1 0 -0.781737 2.084767 1.391096 19 1 0 -0.151498 2.875950 -0.128078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373593 0.000000 3 C 2.437756 1.432710 0.000000 4 C 2.814261 2.453549 1.419099 0.000000 5 C 2.423802 2.811061 2.460808 1.429940 0.000000 6 C 1.424270 2.430877 2.828593 2.436400 1.374718 7 H 1.090230 2.145995 3.432918 3.904243 3.398339 8 H 2.146043 1.088887 2.174877 3.433317 3.899830 9 H 3.419516 3.900546 3.439789 2.174780 1.089566 10 H 2.169875 3.402296 3.915951 3.431611 2.149245 11 S 4.644383 3.717203 2.766118 3.119146 4.221691 12 O 4.791134 4.121901 2.914021 2.523169 3.561387 13 O 4.428682 3.647847 3.227982 3.774446 4.556949 14 C 3.737444 2.490418 1.434369 2.467634 3.763510 15 H 4.051276 2.688603 2.164828 3.434773 4.614121 16 H 4.592626 3.410324 2.178771 2.799796 4.210430 17 C 4.239192 3.751147 2.449344 1.440418 2.504428 18 H 4.922896 4.210091 2.797976 2.198009 3.429363 19 H 4.856753 4.606783 3.423409 2.184320 2.724935 6 7 8 9 10 6 C 0.000000 7 H 2.169301 0.000000 8 H 3.424807 2.488570 0.000000 9 H 2.145910 4.304727 4.989242 0.000000 10 H 1.087686 2.472344 4.306613 2.492875 0.000000 11 S 4.863620 5.521616 4.048794 4.849100 5.837350 12 O 4.563696 5.801120 4.774680 3.893786 5.470425 13 O 4.841782 5.100357 3.811586 5.271924 5.713158 14 C 4.247931 4.626201 2.705480 4.630860 5.333340 15 H 4.855879 4.757111 2.446022 5.561917 5.919263 16 H 4.922401 5.533790 3.670665 4.927512 6.002247 17 C 3.749914 5.327383 4.614428 2.728518 4.643501 18 H 4.611019 6.004167 4.923472 3.693089 5.553884 19 H 4.079323 5.922584 5.546182 2.503662 4.794244 11 12 13 14 15 11 S 0.000000 12 O 1.543399 0.000000 13 O 1.439077 2.689398 0.000000 14 C 2.137596 2.726266 2.898932 0.000000 15 H 2.678999 3.644933 3.089497 1.086159 0.000000 16 H 2.547371 2.782383 3.654363 1.087416 1.784874 17 C 2.919638 1.755942 3.982089 2.803425 3.888962 18 H 3.105659 2.127796 4.384339 2.695008 3.731575 19 H 3.652508 2.221755 4.644164 3.875609 4.958247 16 17 18 19 16 H 0.000000 17 C 2.672205 0.000000 18 H 2.145632 1.091517 0.000000 19 H 3.720991 1.089023 1.825120 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146896 0.8330409 0.7014873 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3891947606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000019 -0.000039 -0.000043 Rot= 1.000000 0.000007 -0.000020 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.273576818938E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.05D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.04D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.21D-09 Max=7.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002505368 0.002906839 -0.000940463 2 6 -0.001743555 0.002394599 0.002890238 3 6 0.003327252 -0.001350546 -0.006774574 4 6 0.000636750 -0.007012803 -0.005791134 5 6 -0.003934687 0.000882329 0.004110586 6 6 0.000649606 -0.002852417 0.002017051 7 1 -0.000119103 -0.000039230 -0.000012141 8 1 -0.000001674 0.000094158 0.000013927 9 1 -0.000240993 -0.000045121 0.000157640 10 1 -0.000115346 0.000203852 0.000018232 11 16 0.013801372 -0.007064271 0.028874718 12 8 0.038569825 0.027652013 0.019361994 13 8 0.004528033 0.002055455 0.001142123 14 6 -0.020367494 0.001083090 -0.021498706 15 1 -0.000601297 -0.000011543 -0.001153744 16 1 0.000948627 -0.000602512 0.000742543 17 6 -0.037778028 -0.018075765 -0.022275747 18 1 0.001822316 0.000990460 0.000726553 19 1 -0.001886973 -0.001208587 -0.001609097 ------------------------------------------------------------------- Cartesian Forces: Max 0.038569825 RMS 0.011154565 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 = 0.000006627 at pt 28 Maximum DWI gradient std dev = 0.003236302 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26586 NET REACTION COORDINATE UP TO THIS POINT = 2.12662 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.566394 -1.147585 -0.214354 2 6 0 1.461596 -1.380535 0.573113 3 6 0 0.545851 -0.324443 0.867642 4 6 0 0.804536 0.968201 0.350195 5 6 0 1.955741 1.184451 -0.462547 6 6 0 2.821345 0.148352 -0.738012 7 1 0 3.257442 -1.956001 -0.453871 8 1 0 1.255457 -2.376402 0.962094 9 1 0 2.133733 2.178617 -0.871010 10 1 0 3.698699 0.302124 -1.362369 11 16 0 -1.993592 -0.276442 -0.215959 12 8 0 -1.586918 1.221184 -0.358973 13 8 0 -1.759723 -1.361379 -1.134379 14 6 0 -0.739650 -0.608153 1.455652 15 1 0 -0.909445 -1.619890 1.815015 16 1 0 -1.156330 0.111772 2.157614 17 6 0 -0.260372 1.948756 0.439796 18 1 0 -0.770843 2.091069 1.395861 19 1 0 -0.162989 2.868491 -0.137923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376570 0.000000 3 C 2.435338 1.428519 0.000000 4 C 2.810588 2.449077 1.416191 0.000000 5 C 2.423405 2.809969 2.456411 1.425688 0.000000 6 C 1.420800 2.430115 2.824806 2.433898 1.377916 7 H 1.090161 2.147305 3.429446 3.900541 3.399550 8 H 2.147690 1.088830 2.173245 3.429886 3.898676 9 H 3.417896 3.899336 3.436508 2.173295 1.089444 10 H 2.168343 3.403242 3.912286 3.428222 2.150833 11 S 4.642452 3.712139 2.761388 3.114352 4.218085 12 O 4.783511 4.114750 2.905555 2.507184 3.544363 13 O 4.428029 3.645928 3.224747 3.769128 4.553821 14 C 3.742971 2.494180 1.441790 2.468084 3.762718 15 H 4.052513 2.687275 2.166468 3.432439 4.610955 16 H 4.590303 3.404580 2.179847 2.800934 4.207240 17 C 4.243329 3.750616 2.449588 1.450361 2.511880 18 H 4.921262 4.208650 2.801321 2.199107 3.421973 19 H 4.856361 4.604245 3.421761 2.187572 2.725874 6 7 8 9 10 6 C 0.000000 7 H 2.167768 0.000000 8 H 3.422973 2.487898 0.000000 9 H 2.147667 4.304856 4.987969 0.000000 10 H 1.087758 2.473702 4.306629 2.492344 0.000000 11 S 4.861749 5.518231 4.044003 4.846774 5.835338 12 O 4.552738 5.794077 4.771471 3.875835 5.457950 13 O 4.839688 5.097902 3.810089 5.268770 5.710831 14 C 4.250311 4.630304 2.711228 4.629878 5.335615 15 H 4.854216 4.756443 2.446750 5.559164 5.918183 16 H 4.920151 5.529640 3.665651 4.926350 5.999818 17 C 3.758412 5.331114 4.612756 2.739122 4.651176 18 H 4.607752 6.002280 4.924667 3.685503 5.548420 19 H 4.082342 5.922406 5.543549 2.507643 4.795638 11 12 13 14 15 11 S 0.000000 12 O 1.558436 0.000000 13 O 1.440582 2.701990 0.000000 14 C 2.115818 2.712416 2.883775 0.000000 15 H 2.665536 3.641002 3.080377 1.087007 0.000000 16 H 2.546677 2.783776 3.656702 1.088423 1.782408 17 C 2.895785 1.710881 3.960186 2.792750 3.879143 18 H 3.114191 2.121820 4.393108 2.700064 3.737127 19 H 3.639753 2.188620 4.629718 3.867696 4.951437 16 17 18 19 16 H 0.000000 17 C 2.669859 0.000000 18 H 2.155571 1.093112 0.000000 19 H 3.722327 1.090485 1.823833 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206323 0.8354890 0.7026497 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6495582193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 -0.000017 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.334333935410E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=4.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=8.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.58D-07 Max=6.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.70D-08 Max=4.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.49D-09 Max=6.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002686328 0.002922175 -0.000796873 2 6 -0.001648264 0.002282106 0.003049832 3 6 0.002692318 -0.002140983 -0.007045328 4 6 -0.000124790 -0.006639340 -0.006626599 5 6 -0.003950401 0.001044637 0.004319739 6 6 0.000685531 -0.002771544 0.002242825 7 1 -0.000118413 -0.000043863 -0.000009731 8 1 0.000029280 0.000078393 0.000023210 9 1 -0.000243527 -0.000033818 0.000169438 10 1 -0.000127469 0.000224330 0.000020741 11 16 0.014639370 -0.007624282 0.031297103 12 8 0.040240311 0.029466225 0.020046297 13 8 0.005039412 0.002541210 0.001370699 14 6 -0.020890805 0.000950061 -0.022767422 15 1 -0.000709089 -0.000039727 -0.001304081 16 1 0.000894725 -0.000653478 0.000602120 17 6 -0.039116727 -0.019364809 -0.023510806 18 1 0.001875455 0.001010967 0.000519574 19 1 -0.001853247 -0.001208260 -0.001600737 ------------------------------------------------------------------- Cartesian Forces: Max 0.040240311 RMS 0.011725296 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 = 0.000007118 at pt 19 Maximum DWI gradient std dev = 0.002855678 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 = 0.26586 NET REACTION COORDINATE UP TO THIS POINT = 2.39248 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.567764 -1.146135 -0.214700 2 6 0 1.460805 -1.379444 0.574658 3 6 0 0.547025 -0.325665 0.864052 4 6 0 0.804280 0.964949 0.346706 5 6 0 1.953775 1.185008 -0.460364 6 6 0 2.821690 0.147014 -0.736837 7 1 0 3.256778 -1.956269 -0.453910 8 1 0 1.255745 -2.376007 0.962279 9 1 0 2.132315 2.178474 -0.869973 10 1 0 3.697928 0.303510 -1.362216 11 16 0 -1.990788 -0.277896 -0.209908 12 8 0 -1.571770 1.232377 -0.351466 13 8 0 -1.757747 -1.360319 -1.133819 14 6 0 -0.750107 -0.607756 1.444063 15 1 0 -0.913967 -1.620248 1.806868 16 1 0 -1.151388 0.107956 2.160901 17 6 0 -0.279905 1.938937 0.427853 18 1 0 -0.760117 2.097163 1.399044 19 1 0 -0.173738 2.861348 -0.147312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379448 0.000000 3 C 2.433159 1.424497 0.000000 4 C 2.807441 2.445233 1.414041 0.000000 5 C 2.423130 2.809039 2.452581 1.421663 0.000000 6 C 1.417511 2.429424 2.821413 2.431672 1.380995 7 H 1.090082 2.148534 3.426171 3.897338 3.400806 8 H 2.149247 1.088779 2.171597 3.427060 3.897690 9 H 3.416434 3.898290 3.433759 2.171780 1.089326 10 H 2.166918 3.404193 3.909005 3.425072 2.152312 11 S 4.640502 3.707080 2.756114 3.109162 4.214545 12 O 4.776166 4.108020 2.897287 2.490898 3.527544 13 O 4.427268 3.643945 3.220865 3.763350 4.550563 14 C 3.748281 2.497899 1.448634 2.468544 3.761891 15 H 4.053884 2.686238 2.167797 3.430407 4.608009 16 H 4.587844 3.398835 2.180471 2.801852 4.203939 17 C 4.247324 3.750103 2.450001 1.459690 2.519258 18 H 4.919140 4.207006 2.804449 2.199241 3.413888 19 H 4.855954 4.601878 3.420440 2.190183 2.726614 6 7 8 9 10 6 C 0.000000 7 H 2.166367 0.000000 8 H 3.421230 2.487148 0.000000 9 H 2.149370 4.305069 4.986865 0.000000 10 H 1.087834 2.475123 4.306663 2.491774 0.000000 11 S 4.859850 5.514836 4.039315 4.844524 5.833295 12 O 4.541917 5.787299 4.768774 3.858004 5.445560 13 O 4.837447 5.095380 3.808724 5.265477 5.708317 14 C 4.252498 4.634211 2.717033 4.628844 5.337660 15 H 4.852709 4.755958 2.447887 5.556582 5.917222 16 H 4.917699 5.525413 3.660746 4.925033 5.997204 17 C 3.766614 5.334628 4.611136 2.749643 4.658554 18 H 4.603739 5.999933 4.925822 3.677120 5.542194 19 H 4.085063 5.922151 5.541164 2.511262 4.796699 11 12 13 14 15 11 S 0.000000 12 O 1.573702 0.000000 13 O 1.442067 2.714541 0.000000 14 C 2.093733 2.699101 2.868304 0.000000 15 H 2.651195 3.637112 3.070369 1.087942 0.000000 16 H 2.544446 2.784427 3.657688 1.089554 1.779999 17 C 2.871969 1.665977 3.938010 2.781981 3.869304 18 H 3.121568 2.114456 4.400551 2.705313 3.742878 19 H 3.627732 2.156320 4.615707 3.859968 4.944842 16 17 18 19 16 H 0.000000 17 C 2.667476 0.000000 18 H 2.165748 1.094921 0.000000 19 H 3.723548 1.092212 1.821822 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266410 0.8379744 0.7037924 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9201065842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000022 -0.000042 -0.000099 Rot= 1.000000 0.000006 -0.000012 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396350893524E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.25D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.84D-04 Max=4.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.16D-07 Max=5.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.43D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.25D-08 Max=3.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.73D-09 Max=6.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002744463 0.002792269 -0.000538660 2 6 -0.001437665 0.002017678 0.003070191 3 6 0.001760342 -0.002842169 -0.007147006 4 6 -0.001087206 -0.006061364 -0.007279326 5 6 -0.003801117 0.001151285 0.004319039 6 6 0.000682101 -0.002473276 0.002424720 7 1 -0.000105926 -0.000042308 -0.000000632 8 1 0.000066756 0.000057846 0.000039926 9 1 -0.000235313 -0.000017421 0.000182288 10 1 -0.000131500 0.000240239 0.000032002 11 16 0.015098598 -0.007759975 0.032894660 12 8 0.039695566 0.029622445 0.019536444 13 8 0.005456277 0.003141362 0.001622473 14 6 -0.020598853 0.000690523 -0.023316382 15 1 -0.000808787 -0.000076471 -0.001430013 16 1 0.000780698 -0.000684920 0.000410254 17 6 -0.038183769 -0.019574335 -0.023553872 18 1 0.001821774 0.000965392 0.000266514 19 1 -0.001716438 -0.001146797 -0.001532621 ------------------------------------------------------------------- Cartesian Forces: Max 0.039695566 RMS 0.011741446 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= -0.0023179479 Current lowest Hessian eigenvalue = 0.0002874693 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007328 at pt 19 Maximum DWI gradient std dev = 0.002620026 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 = 0.26586 NET REACTION COORDINATE UP TO THIS POINT = 2.65834 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.569174 -1.144741 -0.214897 2 6 0 1.460124 -1.378489 0.576225 3 6 0 0.547693 -0.327255 0.860338 4 6 0 0.803491 0.961935 0.342831 5 6 0 1.951866 1.185619 -0.458170 6 6 0 2.822034 0.145839 -0.735546 7 1 0 3.256207 -1.956510 -0.453869 8 1 0 1.256281 -2.375735 0.962597 9 1 0 2.130935 2.178438 -0.868818 10 1 0 3.697140 0.305020 -1.361963 11 16 0 -1.987853 -0.279381 -0.203450 12 8 0 -1.556833 1.243631 -0.344179 13 8 0 -1.755569 -1.358977 -1.133143 14 6 0 -0.760530 -0.607511 1.432031 15 1 0 -0.919181 -1.620865 1.797804 16 1 0 -1.147135 0.103875 2.163001 17 6 0 -0.298940 1.929032 0.415861 18 1 0 -0.749642 2.102989 1.400663 19 1 0 -0.183655 2.854541 -0.156373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382210 0.000000 3 C 2.431213 1.420684 0.000000 4 C 2.804778 2.441971 1.412536 0.000000 5 C 2.422978 2.808279 2.449276 1.417886 0.000000 6 C 1.414429 2.428810 2.818384 2.429696 1.383933 7 H 1.089996 2.149678 3.423106 3.894594 3.402102 8 H 2.150703 1.088730 2.169982 3.424787 3.896877 9 H 3.415140 3.897417 3.431491 2.170271 1.089214 10 H 2.165611 3.405145 3.906073 3.422143 2.153666 11 S 4.638478 3.701956 2.750079 3.103368 4.210997 12 O 4.769168 4.101790 2.889217 2.474361 3.511029 13 O 4.426338 3.641840 3.216121 3.756849 4.547046 14 C 3.753387 2.501623 1.454931 2.468943 3.761019 15 H 4.055402 2.685534 2.168868 3.428615 4.605288 16 H 4.585236 3.393090 2.180653 2.802540 4.200537 17 C 4.251118 3.749628 2.450546 1.468320 2.526404 18 H 4.916536 4.205170 2.807333 2.198462 3.405140 19 H 4.855487 4.599702 3.419415 2.192173 2.727056 6 7 8 9 10 6 C 0.000000 7 H 2.165114 0.000000 8 H 3.419591 2.486328 0.000000 9 H 2.151009 4.305370 4.985938 0.000000 10 H 1.087910 2.476605 4.306717 2.491162 0.000000 11 S 4.857876 5.511410 4.034696 4.842314 5.831194 12 O 4.531312 5.780855 4.766663 3.840408 5.433333 13 O 4.834977 5.092774 3.807514 5.261946 5.705548 14 C 4.254491 4.637951 2.722960 4.627740 5.339470 15 H 4.851370 4.755686 2.449497 5.554167 5.916382 16 H 4.915042 5.521106 3.655932 4.923563 5.994400 17 C 3.774386 5.337877 4.609625 2.759871 4.665482 18 H 4.598989 5.997137 4.926925 3.667964 5.535221 19 H 4.087380 5.921771 5.539070 2.514362 4.797299 11 12 13 14 15 11 S 0.000000 12 O 1.589072 0.000000 13 O 1.443541 2.726816 0.000000 14 C 2.070939 2.686214 2.852178 0.000000 15 H 2.635651 3.633184 3.059179 1.088966 0.000000 16 H 2.540430 2.784393 3.657142 1.090803 1.777655 17 C 2.848344 1.621644 3.915633 2.771230 3.859564 18 H 3.127624 2.105831 4.406502 2.710703 3.748806 19 H 3.616465 2.125069 4.602035 3.852482 4.938529 16 17 18 19 16 H 0.000000 17 C 2.665170 0.000000 18 H 2.176147 1.096918 0.000000 19 H 3.724776 1.094217 1.819213 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7328171 0.8405266 0.7049252 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2037593289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000026 -0.000045 -0.000131 Rot= 1.000000 0.000005 -0.000007 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.456596661465E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.82D-07 Max=5.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.62D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.81D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.91D-09 Max=6.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002692671 0.002555014 -0.000186674 2 6 -0.001147842 0.001637494 0.002964547 3 6 0.000657495 -0.003386763 -0.007153605 4 6 -0.002098539 -0.005432352 -0.007720049 5 6 -0.003524425 0.001191450 0.004128447 6 6 0.000647335 -0.002005000 0.002565957 7 1 -0.000081448 -0.000033353 0.000016126 8 1 0.000107439 0.000035372 0.000064264 9 1 -0.000217370 0.000002494 0.000197789 10 1 -0.000126235 0.000251069 0.000053075 11 16 0.015120150 -0.007538122 0.033660109 12 8 0.036812285 0.028070497 0.017750283 13 8 0.005788129 0.003825734 0.001880354 14 6 -0.019623142 0.000310987 -0.023173348 15 1 -0.000887792 -0.000120995 -0.001520658 16 1 0.000625935 -0.000700091 0.000196954 17 6 -0.034941302 -0.018508273 -0.022324860 18 1 0.001678570 0.000868999 0.000014528 19 1 -0.001481913 -0.001024161 -0.001413236 ------------------------------------------------------------------- Cartesian Forces: Max 0.036812285 RMS 0.011200291 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 = 0.000007450 at pt 29 Maximum DWI gradient std dev = 0.002564962 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 2.92419 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.570648 -1.143385 -0.214890 2 6 0 1.459563 -1.377692 0.577831 3 6 0 0.547770 -0.329241 0.856323 4 6 0 0.802083 0.959020 0.338443 5 6 0 1.949984 1.186281 -0.455948 6 6 0 2.822382 0.144865 -0.734076 7 1 0 3.255791 -1.956683 -0.453682 8 1 0 1.257136 -2.375588 0.963130 9 1 0 2.129585 2.178537 -0.867447 10 1 0 3.696359 0.306712 -1.361512 11 16 0 -1.984718 -0.280915 -0.196371 12 8 0 -1.542327 1.254839 -0.337291 13 8 0 -1.753080 -1.357221 -1.132304 14 6 0 -0.771121 -0.607489 1.419246 15 1 0 -0.925263 -1.621851 1.787501 16 1 0 -1.143632 0.099379 2.163846 17 6 0 -0.317151 1.919258 0.403897 18 1 0 -0.739428 2.108545 1.400777 19 1 0 -0.192553 2.848150 -0.165237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384852 0.000000 3 C 2.429477 1.417099 0.000000 4 C 2.802517 2.439222 1.411556 0.000000 5 C 2.422948 2.807698 2.446440 1.414349 0.000000 6 C 1.411564 2.428282 2.815671 2.427911 1.386716 7 H 1.089907 2.150741 3.420242 3.892231 3.403433 8 H 2.152062 1.088682 2.168442 3.422997 3.896246 9 H 3.414020 3.896732 3.429646 2.168791 1.089110 10 H 2.164428 3.406101 3.903440 3.419384 2.154882 11 S 4.636330 3.696671 2.742991 3.096728 4.207366 12 O 4.762669 4.096218 2.881411 2.457719 3.494999 13 O 4.425155 3.639513 3.210185 3.749256 4.543076 14 C 3.758324 2.505422 1.460745 2.469221 3.760103 15 H 4.057079 2.685202 2.169737 3.427008 4.602794 16 H 4.582436 3.387300 2.180407 2.803013 4.197039 17 C 4.254651 3.749245 2.451230 1.476153 2.533079 18 H 4.913453 4.203171 2.810002 2.196865 3.395723 19 H 4.854904 4.597758 3.418696 2.193584 2.727047 6 7 8 9 10 6 C 0.000000 7 H 2.164017 0.000000 8 H 3.418067 2.485450 0.000000 9 H 2.152575 4.305762 4.985201 0.000000 10 H 1.087983 2.478147 4.306797 2.490505 0.000000 11 S 4.855783 5.507935 4.030101 4.840118 5.829022 12 O 4.521079 5.774889 4.765299 3.823247 5.421421 13 O 4.832152 5.090056 3.806483 5.258025 5.702420 14 C 4.256300 4.641573 2.729110 4.626554 5.341045 15 H 4.850204 4.755652 2.451647 5.551918 5.915660 16 H 4.912157 5.516681 3.651146 4.921949 5.991381 17 C 3.781549 5.340812 4.608342 2.769486 4.671749 18 H 4.593487 5.993902 4.928006 3.658001 5.527482 19 H 4.089151 5.921207 5.537350 2.516705 4.797251 11 12 13 14 15 11 S 0.000000 12 O 1.604403 0.000000 13 O 1.445012 2.738488 0.000000 14 C 2.046873 2.673657 2.834916 0.000000 15 H 2.618454 3.629166 3.046402 1.090093 0.000000 16 H 2.534299 2.783833 3.654820 1.092179 1.775374 17 C 2.825219 1.578565 3.893214 2.760701 3.850145 18 H 3.132275 2.096269 4.410841 2.716281 3.754989 19 H 3.606089 2.095264 4.588639 3.845357 4.932642 16 17 18 19 16 H 0.000000 17 C 2.663165 0.000000 18 H 2.186870 1.099053 0.000000 19 H 3.726247 1.096485 1.816175 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392788 0.8431806 0.7060530 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5028416662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000029 -0.000049 -0.000164 Rot= 1.000000 0.000003 0.000000 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.512103735336E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.72D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=7.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002546796 0.002246837 0.000238886 2 6 -0.000815448 0.001176195 0.002743559 3 6 -0.000505617 -0.003746224 -0.007118125 4 6 -0.003005701 -0.004853125 -0.007921647 5 6 -0.003145121 0.001155583 0.003764416 6 6 0.000593308 -0.001418948 0.002667154 7 1 -0.000044694 -0.000016030 0.000042091 8 1 0.000147936 0.000013464 0.000095881 9 1 -0.000190298 0.000024428 0.000216863 10 1 -0.000110136 0.000255965 0.000084732 11 16 0.014598180 -0.007035197 0.033552333 12 8 0.031571535 0.024848915 0.014668194 13 8 0.006046729 0.004554388 0.002119617 14 6 -0.018052639 -0.000181231 -0.022329875 15 1 -0.000932847 -0.000172972 -0.001565251 16 1 0.000450313 -0.000703647 -0.000010684 17 6 -0.029459651 -0.016044991 -0.019802732 18 1 0.001467987 0.000740393 -0.000195339 19 1 -0.001160632 -0.000843803 -0.001250073 ------------------------------------------------------------------- Cartesian Forces: Max 0.033552333 RMS 0.010129439 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 = 0.000007443 at pt 29 Maximum DWI gradient std dev = 0.002801071 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 3.18998 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.572227 -1.142035 -0.214586 2 6 0 1.459137 -1.377090 0.579504 3 6 0 0.547106 -0.331711 0.851720 4 6 0 0.799936 0.956012 0.333337 5 6 0 1.948093 1.186994 -0.453677 6 6 0 2.822746 0.144147 -0.732328 7 1 0 3.255645 -1.956711 -0.453219 8 1 0 1.258421 -2.375578 0.964016 9 1 0 2.128271 2.178824 -0.865702 10 1 0 3.695635 0.308676 -1.360705 11 16 0 -1.981309 -0.282534 -0.188341 12 8 0 -1.528666 1.265837 -0.331130 13 8 0 -1.750097 -1.354839 -1.131230 14 6 0 -0.782141 -0.607817 1.405279 15 1 0 -0.932451 -1.623408 1.775473 16 1 0 -1.140961 0.094193 2.163323 17 6 0 -0.333970 1.910015 0.392116 18 1 0 -0.729410 2.113899 1.399470 19 1 0 -0.200069 2.842341 -0.174040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387371 0.000000 3 C 2.427911 1.413761 0.000000 4 C 2.800542 2.436905 1.410983 0.000000 5 C 2.423032 2.807323 2.444032 1.411031 0.000000 6 C 1.408929 2.427858 2.813217 2.426217 1.389314 7 H 1.089818 2.151725 3.417554 3.890132 3.404786 8 H 2.153327 1.088630 2.167020 3.421616 3.895821 9 H 3.413086 3.896265 3.428178 2.167357 1.089016 10 H 2.163376 3.407072 3.901046 3.416708 2.155933 11 S 4.634017 3.691111 2.734415 3.088926 4.203583 12 O 4.756969 4.091611 2.874042 2.441289 3.479811 13 O 4.423574 3.636796 3.202503 3.740007 4.538348 14 C 3.763128 2.509384 1.466137 2.469329 3.759154 15 H 4.058918 2.685276 2.170458 3.425541 4.600544 16 H 4.579353 3.381370 2.179739 2.803330 4.193466 17 C 4.257825 3.749053 2.452114 1.483010 2.538885 18 H 4.909897 4.201081 2.812566 2.194594 3.385606 19 H 4.854124 4.596127 3.418342 2.194465 2.726347 6 7 8 9 10 6 C 0.000000 7 H 2.163078 0.000000 8 H 3.416681 2.484534 0.000000 9 H 2.154065 4.306247 4.984685 0.000000 10 H 1.088054 2.479737 4.306920 2.489802 0.000000 11 S 4.853547 5.504426 4.025495 4.837948 5.826805 12 O 4.511533 5.769692 4.764993 3.806902 5.410130 13 O 4.828765 5.087180 3.805673 5.253477 5.698766 14 C 4.257936 4.645131 2.735614 4.625280 5.342387 15 H 4.849208 4.755871 2.454413 5.549846 5.915043 16 H 4.908998 5.512045 3.646250 4.920219 5.988108 17 C 3.787812 5.343359 4.607503 2.777948 4.677006 18 H 4.587189 5.990241 4.929148 3.647130 5.518915 19 H 4.090152 5.920371 5.536158 2.517899 4.796263 11 12 13 14 15 11 S 0.000000 12 O 1.619483 0.000000 13 O 1.446491 2.749024 0.000000 14 C 2.020751 2.661389 2.815823 0.000000 15 H 2.598964 3.625050 3.031435 1.091358 0.000000 16 H 2.525555 2.783048 3.650318 1.093710 1.773149 17 C 2.803199 1.537969 3.871082 2.750787 3.841476 18 H 3.135488 2.086383 4.413433 2.722233 3.761658 19 H 3.596925 2.067659 4.575492 3.838834 4.927464 16 17 18 19 16 H 0.000000 17 C 2.661882 0.000000 18 H 2.198194 1.101228 0.000000 19 H 3.728386 1.098952 1.812944 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7461711 0.8459773 0.7071719 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8184489099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000028 -0.000053 -0.000199 Rot= 1.000000 -0.000002 0.000010 -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) = -0.560207198245E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=9.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.32D-07 Max=4.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.37D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.48D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.59D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002324151 0.001899866 0.000718871 2 6 -0.000477557 0.000664919 0.002409658 3 6 -0.001627054 -0.003916172 -0.007067417 4 6 -0.003662388 -0.004366731 -0.007845466 5 6 -0.002671356 0.001033911 0.003234682 6 6 0.000539153 -0.000772507 0.002722459 7 1 0.000005072 0.000010370 0.000079971 8 1 0.000184486 -0.000005788 0.000133437 9 1 -0.000153918 0.000046750 0.000239144 10 1 -0.000080676 0.000253221 0.000127606 11 16 0.013366657 -0.006310202 0.032455048 12 8 0.024193196 0.020153453 0.010424312 13 8 0.006240266 0.005273742 0.002302795 14 6 -0.015912388 -0.000780570 -0.020708010 15 1 -0.000928161 -0.000232675 -0.001550513 16 1 0.000274750 -0.000700438 -0.000185952 17 6 -0.022052990 -0.012233968 -0.016107130 18 1 0.001212798 0.000599469 -0.000332755 19 1 -0.000774040 -0.000616652 -0.001050741 ------------------------------------------------------------------- Cartesian Forces: Max 0.032455048 RMS 0.008619847 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 = 0.000007027 at pt 29 Maximum DWI gradient std dev = 0.003444910 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 3.45564 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.573981 -1.140649 -0.213808 2 6 0 1.458871 -1.376766 0.581257 3 6 0 0.545431 -0.334836 0.846069 4 6 0 0.796888 0.952654 0.327205 5 6 0 1.946176 1.187740 -0.451360 6 6 0 2.823164 0.143778 -0.730143 7 1 0 3.256009 -1.956446 -0.452205 8 1 0 1.260323 -2.375733 0.965489 9 1 0 2.127039 2.179383 -0.863322 10 1 0 3.695103 0.311034 -1.359237 11 16 0 -1.977591 -0.284290 -0.178897 12 8 0 -1.516664 1.276304 -0.326296 13 8 0 -1.746302 -1.351477 -1.129823 14 6 0 -0.793837 -0.608748 1.389637 15 1 0 -0.940986 -1.625923 1.761055 16 1 0 -1.139231 0.087825 2.161292 17 6 0 -0.348345 1.902044 0.380840 18 1 0 -0.719514 2.119194 1.396829 19 1 0 -0.205521 2.837447 -0.182893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389730 0.000000 3 C 2.426456 1.410714 0.000000 4 C 2.798691 2.434946 1.410702 0.000000 5 C 2.423214 2.807215 2.442057 1.407938 0.000000 6 C 1.406573 2.427575 2.810975 2.424471 1.391649 7 H 1.089733 2.152621 3.415020 3.888138 3.406107 8 H 2.154499 1.088573 2.165778 3.420576 3.895664 9 H 3.412366 3.896081 3.427068 2.165992 1.088935 10 H 2.162478 3.408067 3.898841 3.414003 2.156758 11 S 4.631563 3.685188 2.723739 3.079595 4.199649 12 O 4.752651 4.088549 2.867481 2.425765 3.466229 13 O 4.421355 3.633396 3.192139 3.728239 4.532365 14 C 3.767778 2.513567 1.471099 2.469239 3.758232 15 H 4.060858 2.685761 2.171069 3.424206 4.598606 16 H 4.575827 3.375155 2.178656 2.803634 4.189928 17 C 4.260467 3.749238 2.453346 1.488548 2.543150 18 H 4.905898 4.199078 2.815260 2.191891 3.374805 19 H 4.853023 4.594966 3.418489 2.194873 2.724592 6 7 8 9 10 6 C 0.000000 7 H 2.162300 0.000000 8 H 3.415490 2.483630 0.000000 9 H 2.155462 4.306816 4.984458 0.000000 10 H 1.088123 2.481325 4.307113 2.489073 0.000000 11 S 4.851223 5.501034 4.020926 4.835919 5.824696 12 O 4.503312 5.765841 4.766313 3.792166 5.400114 13 O 4.824475 5.084119 3.805158 5.247930 5.694337 14 C 4.259396 4.648647 2.742574 4.623961 5.343491 15 H 4.848374 4.756315 2.457825 5.548016 5.914503 16 H 4.905517 5.507045 3.641006 4.918478 5.984542 17 C 3.792658 5.345397 4.607494 2.784310 4.680669 18 H 4.580049 5.986196 4.930536 3.635213 5.509464 19 H 4.090021 5.919132 5.535768 2.517314 4.793894 11 12 13 14 15 11 S 0.000000 12 O 1.633902 0.000000 13 O 1.447979 2.757467 0.000000 14 C 1.991694 2.649589 2.794014 0.000000 15 H 2.576421 3.620961 3.013475 1.092817 0.000000 16 H 2.513524 2.782631 3.643015 1.095428 1.770994 17 C 2.783488 1.502185 3.849907 2.742299 3.834418 18 H 3.137261 2.077275 4.414048 2.728963 3.769298 19 H 3.589636 2.043728 4.562649 3.833435 4.923567 16 17 18 19 16 H 0.000000 17 C 2.662123 0.000000 18 H 2.210662 1.103247 0.000000 19 H 3.731949 1.101441 1.809862 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7536394 0.8489451 0.7082552 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1472219197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000016 -0.000058 -0.000231 Rot= 1.000000 -0.000010 0.000022 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.599087694779E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=9.79D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.18D-06 Max=8.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.08D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.90D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002051234 0.001545111 0.001226131 2 6 -0.000178535 0.000138465 0.001956941 3 6 -0.002579527 -0.003901140 -0.006993202 4 6 -0.003935587 -0.003954203 -0.007438620 5 6 -0.002103715 0.000820402 0.002547364 6 6 0.000518438 -0.000143613 0.002716455 7 1 0.000068578 0.000045399 0.000133768 8 1 0.000211882 -0.000020604 0.000172596 9 1 -0.000107807 0.000066573 0.000261364 10 1 -0.000034173 0.000239764 0.000181483 11 16 0.011200513 -0.005380394 0.030147025 12 8 0.015498685 0.014547102 0.005534819 13 8 0.006364752 0.005902252 0.002369053 14 6 -0.013174908 -0.001477419 -0.018142159 15 1 -0.000853127 -0.000300184 -0.001457829 16 1 0.000126352 -0.000694855 -0.000297041 17 6 -0.013641502 -0.007529122 -0.011704913 18 1 0.000936061 0.000467156 -0.000384375 19 1 -0.000367616 -0.000370689 -0.000828860 ------------------------------------------------------------------- Cartesian Forces: Max 0.030147025 RMS 0.006889891 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 = 0.000005822 at pt 33 Maximum DWI gradient std dev = 0.004463542 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 3.72093 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.576002 -1.139189 -0.212254 2 6 0 1.458795 -1.376885 0.583019 3 6 0 0.542387 -0.338842 0.838748 4 6 0 0.792818 0.948675 0.319753 5 6 0 1.944297 1.188453 -0.449106 6 6 0 2.823738 0.143895 -0.727312 7 1 0 3.257368 -1.955616 -0.450066 8 1 0 1.263075 -2.376097 0.967876 9 1 0 2.126055 2.180325 -0.859959 10 1 0 3.695116 0.313884 -1.356569 11 16 0 -1.973772 -0.286187 -0.167647 12 8 0 -1.507717 1.285635 -0.323714 13 8 0 -1.741237 -1.346627 -1.127994 14 6 0 -0.806049 -0.610748 1.372304 15 1 0 -0.950712 -1.630061 1.743806 16 1 0 -1.138445 0.079535 2.157870 17 6 0 -0.358638 1.896531 0.370618 18 1 0 -0.709856 2.124626 1.392956 19 1 0 -0.207872 2.834006 -0.191793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391800 0.000000 3 C 2.425026 1.408096 0.000000 4 C 2.796775 2.433323 1.410593 0.000000 5 C 2.423441 2.807481 2.440604 1.405184 0.000000 6 C 1.404622 2.427510 2.808940 2.422529 1.393526 7 H 1.089664 2.153383 3.412642 3.886069 3.407246 8 H 2.155557 1.088507 2.164827 3.419842 3.895885 9 H 3.411913 3.896301 3.426341 2.164763 1.088874 10 H 2.161780 3.409080 3.896816 3.411209 2.157250 11 S 4.629259 3.679081 2.710472 3.068626 4.195837 12 O 4.750679 4.087954 2.862371 2.412479 3.455658 13 O 4.418162 3.628868 3.177836 3.712926 4.524454 14 C 3.772048 2.517828 1.475430 2.469016 3.757534 15 H 4.062614 2.686494 2.171571 3.423113 4.597168 16 H 4.571640 3.368526 2.177226 2.804257 4.186803 17 C 4.262328 3.750123 2.455174 1.492270 2.544962 18 H 4.901637 4.197573 2.818498 2.189214 3.363650 19 H 4.851458 4.594531 3.419337 2.194888 2.721376 6 7 8 9 10 6 C 0.000000 7 H 2.161677 0.000000 8 H 3.414630 2.482855 0.000000 9 H 2.156711 4.307423 4.984647 0.000000 10 H 1.088192 2.482740 4.307420 2.488409 0.000000 11 S 4.849154 5.498325 4.016754 4.834414 5.823222 12 O 4.497551 5.764348 4.770092 3.780519 5.392640 13 O 4.818838 5.080995 3.805045 5.240914 5.688891 14 C 4.260661 4.651996 2.749781 4.622804 5.344360 15 H 4.847661 4.756785 2.461603 5.546632 5.913963 16 H 4.901766 5.501485 3.635040 4.917068 5.980762 17 C 3.795352 5.346780 4.608906 2.787213 4.681973 18 H 4.572211 5.981971 4.932510 3.622308 5.499314 19 H 4.088292 5.917354 5.536578 2.514152 4.789680 11 12 13 14 15 11 S 0.000000 12 O 1.646873 0.000000 13 O 1.449438 2.762282 0.000000 14 C 1.959685 2.639145 2.769041 0.000000 15 H 2.550745 3.617482 2.992072 1.094504 0.000000 16 H 2.497910 2.783756 3.632382 1.097311 1.769014 17 C 2.768149 1.475017 3.830860 2.736786 3.830540 18 H 3.137672 2.070615 4.412316 2.737142 3.778727 19 H 3.585330 2.025945 4.550315 3.830214 4.922016 16 17 18 19 16 H 0.000000 17 C 2.665303 0.000000 18 H 2.225124 1.104788 0.000000 19 H 3.738179 1.103583 1.807384 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7616592 0.8520148 0.7092192 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4725304375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000021 -0.000065 -0.000247 Rot= 1.000000 -0.000023 0.000040 -0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.628656548967E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.17D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.14D-08 Max=3.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001786282 0.001217518 0.001700941 2 6 0.000025341 -0.000344611 0.001387171 3 6 -0.003160876 -0.003704260 -0.006825629 4 6 -0.003754260 -0.003535151 -0.006681444 5 6 -0.001474967 0.000530849 0.001754696 6 6 0.000583900 0.000345968 0.002629872 7 1 0.000143136 0.000084297 0.000205701 8 1 0.000222062 -0.000029749 0.000201222 9 1 -0.000054346 0.000077930 0.000273406 10 1 0.000031292 0.000212326 0.000242185 11 16 0.007948094 -0.004212090 0.026406178 12 8 0.007398697 0.009233600 0.001188224 13 8 0.006388133 0.006318264 0.002230521 14 6 -0.009878090 -0.002224519 -0.014491819 15 1 -0.000688713 -0.000370789 -0.001269272 16 1 0.000044068 -0.000688162 -0.000304506 17 6 -0.006198364 -0.003112872 -0.007663447 18 1 0.000667694 0.000363777 -0.000365937 19 1 -0.000029081 -0.000162326 -0.000618062 ------------------------------------------------------------------- Cartesian Forces: Max 0.026406178 RMS 0.005286547 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 = 0.000003842 at pt 33 Maximum DWI gradient std dev = 0.004965228 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26465 NET REACTION COORDINATE UP TO THIS POINT = 3.98558 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578403 -1.137663 -0.209591 2 6 0 1.458901 -1.377654 0.584508 3 6 0 0.537877 -0.343799 0.829355 4 6 0 0.787886 0.944011 0.311030 5 6 0 1.942655 1.188979 -0.447206 6 6 0 2.824692 0.144563 -0.723702 7 1 0 3.260457 -1.953902 -0.445890 8 1 0 1.266722 -2.376721 0.971313 9 1 0 2.125629 2.181652 -0.855474 10 1 0 3.696342 0.317130 -1.351993 11 16 0 -1.970615 -0.288039 -0.154914 12 8 0 -1.503029 1.293248 -0.323972 13 8 0 -1.734514 -1.339861 -1.125839 14 6 0 -0.817551 -0.614433 1.354875 15 1 0 -0.960239 -1.636612 1.724631 16 1 0 -1.137934 0.068613 2.154223 17 6 0 -0.363871 1.894305 0.361734 18 1 0 -0.700913 2.130360 1.387925 19 1 0 -0.206584 2.832315 -0.200736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393368 0.000000 3 C 2.423505 1.406090 0.000000 4 C 2.794703 2.432114 1.410539 0.000000 5 C 2.423613 2.808212 2.439758 1.403005 0.000000 6 C 1.403236 2.427744 2.807134 2.420406 1.394720 7 H 1.089624 2.153923 3.410443 3.883868 3.407976 8 H 2.156457 1.088433 2.164287 3.419433 3.896575 9 H 3.411747 3.897016 3.426005 2.163803 1.088835 10 H 2.161317 3.410054 3.894997 3.408480 2.157354 11 S 4.628003 3.673633 2.695260 3.056858 4.192934 12 O 4.751894 4.090487 2.859263 2.402809 3.449464 13 O 4.413802 3.622791 3.158905 3.693666 4.514106 14 C 3.775424 2.521547 1.478715 2.468965 3.757463 15 H 4.063515 2.686853 2.171920 3.422547 4.596481 16 H 4.566605 3.361435 2.175707 2.805792 4.184816 17 C 4.263358 3.752045 2.457830 1.494047 2.544000 18 H 4.897545 4.197194 2.822776 2.187155 3.352962 19 H 4.849428 4.595028 3.420966 2.194668 2.716713 6 7 8 9 10 6 C 0.000000 7 H 2.161162 0.000000 8 H 3.414267 2.482382 0.000000 9 H 2.157727 4.307946 4.985342 0.000000 10 H 1.088257 2.483668 4.307857 2.487993 0.000000 11 S 4.848260 5.497624 4.013891 4.834188 5.823540 12 O 4.495379 5.766250 4.776814 3.773449 5.389164 13 O 4.811609 5.078298 3.805330 5.232099 5.682513 14 C 4.261747 4.654790 2.756260 4.622341 5.345107 15 H 4.846919 4.756691 2.464672 5.546049 5.913245 16 H 4.898022 5.495179 3.627851 4.916712 5.977084 17 C 3.795617 5.347589 4.612167 2.785997 4.680777 18 H 4.564236 5.978003 4.935477 3.608990 5.489153 19 H 4.084867 5.915095 5.538807 2.508239 4.783762 11 12 13 14 15 11 S 0.000000 12 O 1.657614 0.000000 13 O 1.450782 2.762216 0.000000 14 C 1.927577 2.632044 2.742446 0.000000 15 H 2.524321 3.616002 2.968626 1.096326 0.000000 16 H 2.480458 2.788275 3.619187 1.099161 1.767461 17 C 2.758836 1.459159 3.814625 2.736041 3.831516 18 H 3.137060 2.067545 4.407922 2.747469 3.790870 19 H 3.584761 2.016107 4.538440 3.830571 4.924058 16 17 18 19 16 H 0.000000 17 C 2.673077 0.000000 18 H 2.242543 1.105616 0.000000 19 H 3.748506 1.104978 1.805809 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7697925 0.8548984 0.7099168 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7608362686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000099 -0.000081 -0.000221 Rot= 1.000000 -0.000036 0.000059 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650724209244E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001629113 0.000942608 0.002040316 2 6 0.000105639 -0.000698029 0.000748265 3 6 -0.003160092 -0.003337856 -0.006415797 4 6 -0.003227892 -0.003031245 -0.005711568 5 6 -0.000900259 0.000222993 0.001002136 6 6 0.000773248 0.000575212 0.002473443 7 1 0.000216368 0.000115227 0.000286047 8 1 0.000206965 -0.000033988 0.000197855 9 1 -0.000004895 0.000072236 0.000258776 10 1 0.000106645 0.000174046 0.000298242 11 16 0.003958790 -0.002801860 0.021479838 12 8 0.002078796 0.005530719 -0.001286664 13 8 0.006239339 0.006428311 0.001834983 14 6 -0.006397714 -0.002871902 -0.010073912 15 1 -0.000450434 -0.000424840 -0.001000289 16 1 0.000059724 -0.000674823 -0.000194329 17 6 -0.001829675 -0.000432502 -0.005138334 18 1 0.000448750 0.000295601 -0.000326203 19 1 0.000147583 -0.000049909 -0.000472803 ------------------------------------------------------------------- Cartesian Forces: Max 0.021479838 RMS 0.004019332 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 = 0.000002004 at pt 33 Maximum DWI gradient std dev = 0.004001028 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26446 NET REACTION COORDINATE UP TO THIS POINT = 4.25004 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.581444 -1.136122 -0.205651 2 6 0 1.459130 -1.379170 0.585288 3 6 0 0.532456 -0.349514 0.818113 4 6 0 0.782477 0.938871 0.301341 5 6 0 1.941412 1.189137 -0.445946 6 6 0 2.826401 0.145622 -0.719258 7 1 0 3.265980 -1.951189 -0.438763 8 1 0 1.270912 -2.377672 0.975258 9 1 0 2.125967 2.183085 -0.850316 10 1 0 3.699551 0.320559 -1.344905 11 16 0 -1.969224 -0.289449 -0.141729 12 8 0 -1.502181 1.299319 -0.326378 13 8 0 -1.726039 -1.330996 -1.123707 14 6 0 -0.826561 -0.620206 1.340131 15 1 0 -0.967287 -1.646004 1.705697 16 1 0 -1.135973 0.054710 2.152672 17 6 0 -0.365562 1.894482 0.353329 18 1 0 -0.692989 2.136504 1.381563 19 1 0 -0.202854 2.831630 -0.210410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394362 0.000000 3 C 2.421817 1.404679 0.000000 4 C 2.792654 2.431419 1.410497 0.000000 5 C 2.423678 2.809314 2.439355 1.401500 0.000000 6 C 1.402378 2.428222 2.805504 2.418366 1.395288 7 H 1.089617 2.154204 3.408409 3.881751 3.408252 8 H 2.157194 1.088352 2.164125 3.419385 3.897631 9 H 3.411772 3.898114 3.425929 2.163180 1.088810 10 H 2.161014 3.410896 3.893345 3.406135 2.157222 11 S 4.629203 3.670103 2.680169 3.045807 4.191878 12 O 4.756253 4.095705 2.858016 2.396584 3.447429 13 O 4.408538 3.615008 3.136044 3.670927 4.501180 14 C 3.777579 2.523924 1.480778 2.469576 3.758386 15 H 4.062846 2.685892 2.172077 3.422787 4.596534 16 H 4.560587 3.353693 2.174419 2.808846 4.184499 17 C 4.264020 3.755010 2.461297 1.494620 2.541354 18 H 4.894001 4.198289 2.828335 2.185911 3.343256 19 H 4.847205 4.596321 3.423189 2.194380 2.711298 6 7 8 9 10 6 C 0.000000 7 H 2.160676 0.000000 8 H 3.414373 2.482266 0.000000 9 H 2.158481 4.308274 4.986416 0.000000 10 H 1.088314 2.483931 4.308352 2.487928 0.000000 11 S 4.849829 5.500634 4.013330 4.835919 5.827071 12 O 4.496887 5.771810 4.785871 3.770811 5.390119 13 O 4.802987 5.076814 3.805640 5.221250 5.675701 14 C 4.262828 4.656702 2.760654 4.623193 5.346039 15 H 4.845864 4.755250 2.465444 5.546471 5.912099 16 H 4.894553 5.487837 3.618823 4.918146 5.973776 17 C 3.794415 5.348335 4.616941 2.782044 4.678288 18 H 4.556662 5.974635 4.939614 3.595827 5.479570 19 H 4.080435 5.912725 5.542078 2.500700 4.777167 11 12 13 14 15 11 S 0.000000 12 O 1.666256 0.000000 13 O 1.451978 2.757608 0.000000 14 C 1.900260 2.630264 2.717495 0.000000 15 H 2.501420 3.618061 2.946263 1.098046 0.000000 16 H 2.465163 2.798007 3.605970 1.100668 1.766542 17 C 2.754337 1.451938 3.799506 2.740429 3.837449 18 H 3.135992 2.067059 4.400810 2.760255 3.806267 19 H 3.586909 2.012381 4.525667 3.835148 4.930014 16 17 18 19 16 H 0.000000 17 C 2.686247 0.000000 18 H 2.263782 1.105915 0.000000 19 H 3.763795 1.105678 1.804941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7775699 0.8572022 0.7102323 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9870954582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000218 -0.000119 -0.000149 Rot= 1.000000 -0.000039 0.000073 -0.000016 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.667458351354E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=6.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.84D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001641072 0.000707465 0.002173805 2 6 0.000129142 -0.000873432 0.000132863 3 6 -0.002623732 -0.002849364 -0.005637185 4 6 -0.002603049 -0.002487616 -0.004778741 5 6 -0.000492779 -0.000049492 0.000422127 6 6 0.001049378 0.000567563 0.002306861 7 1 0.000270249 0.000128246 0.000349697 8 1 0.000168135 -0.000037584 0.000149087 9 1 0.000024461 0.000047560 0.000208814 10 1 0.000171692 0.000138064 0.000338147 11 16 0.000218948 -0.001335259 0.016347050 12 8 -0.000436405 0.003432609 -0.001910556 13 8 0.005839344 0.006291946 0.001266972 14 6 -0.003404974 -0.003192699 -0.005858571 15 1 -0.000209376 -0.000432918 -0.000717769 16 1 0.000146922 -0.000644187 -0.000031315 17 6 -0.000359164 0.000374680 -0.004047155 18 1 0.000302678 0.000244938 -0.000301995 19 1 0.000167458 -0.000030517 -0.000412139 ------------------------------------------------------------------- Cartesian Forces: Max 0.016347050 RMS 0.003058768 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 = 0.000001025 at pt 33 Maximum DWI gradient std dev = 0.003716946 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26463 NET REACTION COORDINATE UP TO THIS POINT = 4.51467 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.585534 -1.134671 -0.200526 2 6 0 1.459510 -1.381343 0.584969 3 6 0 0.527094 -0.355616 0.805969 4 6 0 0.776955 0.933498 0.290950 5 6 0 1.940573 1.188754 -0.445486 6 6 0 2.829271 0.146814 -0.713918 7 1 0 3.274250 -1.947708 -0.428418 8 1 0 1.275005 -2.379085 0.978421 9 1 0 2.126857 2.184096 -0.845552 10 1 0 3.705237 0.324112 -1.335029 11 16 0 -1.970300 -0.290047 -0.129092 12 8 0 -1.504126 1.304201 -0.329599 13 8 0 -1.716148 -1.320021 -1.122040 14 6 0 -0.832058 -0.627796 1.329994 15 1 0 -0.970449 -1.657741 1.688885 16 1 0 -1.130944 0.038263 2.154954 17 6 0 -0.366090 1.895280 0.344287 18 1 0 -0.685944 2.142913 1.373663 19 1 0 -0.198778 2.830568 -0.221923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394913 0.000000 3 C 2.420152 1.403694 0.000000 4 C 2.791027 2.431217 1.410492 0.000000 5 C 2.423693 2.810456 2.439086 1.400536 0.000000 6 C 1.401850 2.428707 2.804017 2.416740 1.395521 7 H 1.089629 2.154299 3.406660 3.880118 3.408281 8 H 2.157770 1.088272 2.164148 3.419631 3.898714 9 H 3.411841 3.899243 3.425916 2.162838 1.088788 10 H 2.160759 3.411490 3.891850 3.404408 2.157066 11 S 4.634017 3.669387 2.667511 3.036594 4.193075 12 O 4.763410 4.102647 2.858384 2.392871 3.448580 13 O 4.403183 3.605890 3.111178 3.645607 4.485899 14 C 3.778803 2.524714 1.481884 2.471067 3.760275 15 H 4.060602 2.683230 2.172028 3.423764 4.596969 16 H 4.553710 3.345233 2.173475 2.813544 4.185706 17 C 4.264916 3.758590 2.465250 1.494798 2.538427 18 H 4.891135 4.200642 2.834852 2.185183 3.334414 19 H 4.845201 4.597955 3.425671 2.194076 2.705985 6 7 8 9 10 6 C 0.000000 7 H 2.160217 0.000000 8 H 3.414663 2.482391 0.000000 9 H 2.158988 4.308400 4.987499 0.000000 10 H 1.088361 2.483719 4.308753 2.488053 0.000000 11 S 4.854765 5.508424 4.015304 4.839565 5.834654 12 O 4.501729 5.780791 4.795944 3.771532 5.395268 13 O 4.793642 5.077320 3.805332 5.208068 5.669211 14 C 4.264144 4.657891 2.762306 4.625464 5.347478 15 H 4.844353 4.752317 2.463160 5.547647 5.910485 16 H 4.891371 5.479382 3.607824 4.921473 5.970790 17 C 3.793054 5.349551 4.622284 2.777394 4.675935 18 H 4.549631 5.971919 4.944695 3.583080 5.470605 19 H 4.075987 5.910709 5.545570 2.493074 4.771023 11 12 13 14 15 11 S 0.000000 12 O 1.673065 0.000000 13 O 1.453060 2.749447 0.000000 14 C 1.881117 2.634110 2.696899 0.000000 15 H 2.485021 3.623836 2.927699 1.099428 0.000000 16 H 2.455438 2.813337 3.595287 1.101602 1.766185 17 C 2.751951 1.448663 3.782979 2.748573 3.846706 18 H 3.134827 2.067356 4.391101 2.774902 3.824301 19 H 3.589589 2.011299 4.509991 3.843146 4.938784 16 17 18 19 16 H 0.000000 17 C 2.704076 0.000000 18 H 2.288665 1.106004 0.000000 19 H 3.783575 1.106052 1.804466 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7849757 0.8586037 0.7101232 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1466795342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000347 -0.000174 -0.000071 Rot= 1.000000 -0.000029 0.000079 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680525850629E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001765109 0.000500283 0.002125630 2 6 0.000188433 -0.000896916 -0.000355126 3 6 -0.001874488 -0.002333250 -0.004578240 4 6 -0.002037762 -0.002032841 -0.004011338 5 6 -0.000252957 -0.000278559 0.000018207 6 6 0.001329675 0.000465178 0.002178443 7 1 0.000293859 0.000125146 0.000374869 8 1 0.000120185 -0.000045361 0.000069819 9 1 0.000027971 0.000013711 0.000133981 10 1 0.000212968 0.000115137 0.000358989 11 16 -0.002312229 -0.000178779 0.012107708 12 8 -0.001566636 0.002152316 -0.001614809 13 8 0.005170574 0.006040293 0.000696533 14 6 -0.001400831 -0.003058020 -0.002839722 15 1 -0.000042484 -0.000385207 -0.000491005 16 1 0.000228859 -0.000582824 0.000087125 17 6 -0.000181720 0.000241002 -0.003577297 18 1 0.000217382 0.000197346 -0.000287363 19 1 0.000114092 -0.000058656 -0.000396404 ------------------------------------------------------------------- Cartesian Forces: Max 0.012107708 RMS 0.002403434 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 = 0.000000381 at pt 33 Maximum DWI gradient std dev = 0.003717622 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26467 NET REACTION COORDINATE UP TO THIS POINT = 4.77934 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.590889 -1.133428 -0.194585 2 6 0 1.460194 -1.383918 0.583480 3 6 0 0.522639 -0.361654 0.794279 4 6 0 0.771690 0.928062 0.280261 5 6 0 1.940065 1.187707 -0.445892 6 6 0 2.833498 0.147974 -0.707729 7 1 0 3.284807 -1.943919 -0.415707 8 1 0 1.278450 -2.381079 0.979508 9 1 0 2.127718 2.184184 -0.842427 10 1 0 3.713319 0.327876 -1.322676 11 16 0 -1.973575 -0.289808 -0.117572 12 8 0 -1.508290 1.307873 -0.332512 13 8 0 -1.705770 -1.307288 -1.121170 14 6 0 -0.834389 -0.636084 1.324252 15 1 0 -0.970289 -1.670187 1.674992 16 1 0 -1.122974 0.021001 2.160502 17 6 0 -0.366750 1.895456 0.334361 18 1 0 -0.679516 2.149143 1.364499 19 1 0 -0.195828 2.828147 -0.235595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395207 0.000000 3 C 2.418915 1.403022 0.000000 4 C 2.790109 2.431303 1.410535 0.000000 5 C 2.423715 2.811252 2.438778 1.399934 0.000000 6 C 1.401487 2.428966 2.802823 2.415723 1.395646 7 H 1.089638 2.154341 3.405466 3.879228 3.408273 8 H 2.158153 1.088209 2.164172 3.419967 3.899453 9 H 3.411858 3.900020 3.425840 2.162657 1.088770 10 H 2.160520 3.411779 3.890680 3.403353 2.156963 11 S 4.642409 3.671420 2.658518 3.029514 4.196120 12 O 4.773075 4.110557 2.860359 2.391246 3.452310 13 O 4.398872 3.596531 3.086904 3.619200 4.469129 14 C 3.779782 2.524502 1.482467 2.473047 3.762608 15 H 4.057761 2.679664 2.171807 3.425006 4.597376 16 H 4.546638 3.336698 2.172793 2.819187 4.187684 17 C 4.266328 3.762191 2.469228 1.494932 2.535961 18 H 4.888923 4.203673 2.841554 2.184629 3.326270 19 H 4.843713 4.599434 3.428071 2.193746 2.701353 6 7 8 9 10 6 C 0.000000 7 H 2.159854 0.000000 8 H 3.414828 2.482579 0.000000 9 H 2.159264 4.308385 4.988219 0.000000 10 H 1.088397 2.483399 4.308953 2.488101 0.000000 11 S 4.862910 5.520466 4.019039 4.844240 5.845902 12 O 4.509687 5.792655 4.805797 3.774718 5.404259 13 O 4.784734 5.080240 3.804136 5.192659 5.664000 14 C 4.265805 4.658933 2.761874 4.628444 5.349495 15 H 4.842712 4.748872 2.458840 5.548984 5.908845 16 H 4.888409 5.470492 3.596049 4.925844 5.967950 17 C 3.792260 5.351380 4.627273 2.773187 4.674402 18 H 4.543135 5.969769 4.950228 3.571038 5.462134 19 H 4.072230 5.909304 5.548515 2.486323 4.765976 11 12 13 14 15 11 S 0.000000 12 O 1.677877 0.000000 13 O 1.454027 2.738621 0.000000 14 C 1.869896 2.641586 2.681401 0.000000 15 H 2.474938 3.631578 2.913958 1.100389 0.000000 16 H 2.451478 2.831894 3.587948 1.101978 1.766111 17 C 2.749820 1.446751 3.764189 2.758128 3.856859 18 H 3.133625 2.067474 4.379345 2.789820 3.842946 19 H 3.591094 2.010767 4.490656 3.852504 4.948247 16 17 18 19 16 H 0.000000 17 C 2.724014 0.000000 18 H 2.315009 1.106058 0.000000 19 H 3.805385 1.106335 1.804245 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7923361 0.8589827 0.7096179 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2495226779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000437 -0.000220 -0.000029 Rot= 1.000000 -0.000009 0.000078 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.691237070390E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001878571 0.000343765 0.001984107 2 6 0.000291011 -0.000836625 -0.000641580 3 6 -0.001217673 -0.001889456 -0.003535724 4 6 -0.001579685 -0.001717473 -0.003408837 5 6 -0.000120566 -0.000458899 -0.000258414 6 6 0.001547041 0.000373738 0.002083004 7 1 0.000290376 0.000113495 0.000363961 8 1 0.000081200 -0.000055841 -0.000005201 9 1 0.000015135 -0.000016585 0.000056511 10 1 0.000231405 0.000103902 0.000364385 11 16 -0.003435378 0.000422047 0.009193742 12 8 -0.002176776 0.001301018 -0.001051008 13 8 0.004325776 0.005730114 0.000228965 14 6 -0.000369986 -0.002590211 -0.001246308 15 1 0.000032072 -0.000307045 -0.000338712 16 1 0.000257692 -0.000488556 0.000126459 17 6 -0.000277866 -0.000089570 -0.003257445 18 1 0.000171880 0.000155703 -0.000271821 19 1 0.000055771 -0.000093520 -0.000386083 ------------------------------------------------------------------- Cartesian Forces: Max 0.009193742 RMS 0.001993667 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 32 Maximum DWI gradient std dev = 0.003868757 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26506 NET REACTION COORDINATE UP TO THIS POINT = 5.04440 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597395 -1.132398 -0.188157 2 6 0 1.461318 -1.386658 0.581135 3 6 0 0.519348 -0.367403 0.783763 4 6 0 0.766894 0.922603 0.269568 5 6 0 1.939803 1.185997 -0.447129 6 6 0 2.839014 0.149077 -0.700806 7 1 0 3.296815 -1.940160 -0.401771 8 1 0 1.281207 -2.383644 0.978252 9 1 0 2.128077 2.183177 -0.841588 10 1 0 3.723358 0.331936 -1.308393 11 16 0 -1.978182 -0.289082 -0.107110 12 8 0 -1.514326 1.310439 -0.334430 13 8 0 -1.695871 -1.293302 -1.121229 14 6 0 -0.834729 -0.643950 1.321199 15 1 0 -0.968442 -1.681741 1.663786 16 1 0 -1.113411 0.004852 2.167286 17 6 0 -0.367808 1.894662 0.323790 18 1 0 -0.673283 2.155002 1.354540 19 1 0 -0.194317 2.824170 -0.251062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395396 0.000000 3 C 2.418290 1.402586 0.000000 4 C 2.789852 2.431458 1.410600 0.000000 5 C 2.423726 2.811553 2.438410 1.399553 0.000000 6 C 1.401201 2.428971 2.802061 2.415295 1.395756 7 H 1.089632 2.154417 3.404905 3.878995 3.408283 8 H 2.158352 1.088174 2.164135 3.420237 3.899718 9 H 3.411783 3.900311 3.425673 2.162529 1.088766 10 H 2.160322 3.411848 3.889971 3.402871 2.156911 11 S 4.653349 3.675393 2.652818 3.024154 4.200247 12 O 4.784882 4.119108 2.863798 2.391484 3.458207 13 O 4.396436 3.588120 3.064879 3.593016 4.451905 14 C 3.781033 2.524112 1.482848 2.474917 3.764800 15 H 4.055450 2.676368 2.171507 3.426054 4.597584 16 H 4.539993 3.328875 2.172237 2.824739 4.189558 17 C 4.268209 3.765500 2.472966 1.495121 2.534086 18 H 4.887152 4.206904 2.847926 2.184052 3.318615 19 H 4.842731 4.600516 3.430207 2.193385 2.697503 6 7 8 9 10 6 C 0.000000 7 H 2.159609 0.000000 8 H 3.414773 2.482704 0.000000 9 H 2.159355 4.308282 4.988473 0.000000 10 H 1.088423 2.483208 4.308970 2.487956 0.000000 11 S 4.873380 5.535203 4.023532 4.849009 5.859719 12 O 4.520460 5.806720 4.815017 3.779680 5.416587 13 O 4.777279 5.085564 3.802586 5.175585 5.660784 14 C 4.267760 4.660304 2.760676 4.631254 5.351940 15 H 4.841478 4.746127 2.454291 5.550038 5.907769 16 H 4.885531 5.461979 3.585096 4.930078 5.965037 17 C 3.792172 5.353667 4.631573 2.769619 4.673733 18 H 4.537005 5.967969 4.955899 3.559690 5.453920 19 H 4.069335 5.908430 5.550649 2.480546 4.762075 11 12 13 14 15 11 S 0.000000 12 O 1.680864 0.000000 13 O 1.454852 2.726074 0.000000 14 C 1.863728 2.650018 2.669958 0.000000 15 H 2.468835 3.639230 2.904539 1.101025 0.000000 16 H 2.450940 2.850241 3.583127 1.102031 1.766104 17 C 2.747311 1.445362 3.743654 2.767199 3.866136 18 H 3.132528 2.067186 4.366454 2.803803 3.860486 19 H 3.590993 2.010163 4.468269 3.861345 4.956727 16 17 18 19 16 H 0.000000 17 C 2.743316 0.000000 18 H 2.340388 1.106137 0.000000 19 H 3.826447 1.106589 1.804203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8000062 0.8584711 0.7087901 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3134740960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000478 -0.000236 -0.000030 Rot= 1.000000 0.000016 0.000076 -0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700405105492E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.52D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001910262 0.000248092 0.001830246 2 6 0.000391975 -0.000747529 -0.000736912 3 6 -0.000749111 -0.001550771 -0.002725006 4 6 -0.001226209 -0.001497083 -0.002943195 5 6 -0.000040258 -0.000576821 -0.000442769 6 6 0.001667366 0.000316315 0.001992298 7 1 0.000272116 0.000099515 0.000336438 8 1 0.000058043 -0.000061941 -0.000053060 9 1 0.000000047 -0.000038219 -0.000006191 10 1 0.000233531 0.000097256 0.000359066 11 16 -0.003638465 0.000548449 0.007282282 12 8 -0.002504532 0.000780554 -0.000462994 13 8 0.003435672 0.005353970 -0.000137221 14 6 0.000069914 -0.002033028 -0.000581518 15 1 0.000050739 -0.000230519 -0.000237351 16 1 0.000245360 -0.000380997 0.000115676 17 6 -0.000343474 -0.000335227 -0.002965221 18 1 0.000151318 0.000126288 -0.000254754 19 1 0.000015706 -0.000118304 -0.000369815 ------------------------------------------------------------------- Cartesian Forces: Max 0.007282282 RMS 0.001712369 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004237529 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26543 NET REACTION COORDINATE UP TO THIS POINT = 5.30983 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.604796 -1.131500 -0.181358 2 6 0 1.462923 -1.389426 0.578374 3 6 0 0.517075 -0.372849 0.774356 4 6 0 0.762603 0.917116 0.258911 5 6 0 1.939748 1.183735 -0.449107 6 6 0 2.845599 0.150154 -0.693266 7 1 0 3.309654 -1.936524 -0.387203 8 1 0 1.283576 -2.386611 0.975301 9 1 0 2.127855 2.181185 -0.842998 10 1 0 3.734881 0.336276 -1.292628 11 16 0 -1.983391 -0.288278 -0.097461 12 8 0 -1.521874 1.312227 -0.334979 13 8 0 -1.687084 -1.278511 -1.122259 14 6 0 -0.834015 -0.650878 1.319361 15 1 0 -0.966047 -1.691658 1.654854 16 1 0 -1.103341 -0.009092 2.173718 17 6 0 -0.369119 1.893057 0.312807 18 1 0 -0.666725 2.160693 1.344117 19 1 0 -0.193945 2.818864 -0.267933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395562 0.000000 3 C 2.418165 1.402307 0.000000 4 C 2.790043 2.431592 1.410665 0.000000 5 C 2.423694 2.811447 2.437994 1.399301 0.000000 6 C 1.400954 2.428819 2.801690 2.415314 1.395876 7 H 1.089614 2.154546 3.404819 3.879200 3.408298 8 H 2.158422 1.088161 2.164056 3.420415 3.899598 9 H 3.411616 3.900217 3.425425 2.162403 1.088779 10 H 2.160181 3.411816 3.889673 3.402806 2.156901 11 S 4.665782 3.680537 2.649442 3.020010 4.204937 12 O 4.798417 4.128214 2.868347 2.393252 3.465885 13 O 4.396265 3.581480 3.045601 3.567825 4.435053 14 C 3.782668 2.523973 1.483163 2.476357 3.766569 15 H 4.054180 2.673958 2.171217 3.426746 4.597627 16 H 4.533924 3.322071 2.171701 2.829505 4.190756 17 C 4.270400 3.768500 2.476428 1.495380 2.532690 18 H 4.885536 4.210120 2.853918 2.183377 3.311163 19 H 4.842088 4.601211 3.432047 2.192987 2.694274 6 7 8 9 10 6 C 0.000000 7 H 2.159455 0.000000 8 H 3.414557 2.482737 0.000000 9 H 2.159320 4.308123 4.988364 0.000000 10 H 1.088440 2.483190 4.308887 2.487648 0.000000 11 S 4.885319 5.551305 4.028262 4.853495 5.875128 12 O 4.533608 5.822437 4.823773 3.785986 5.431671 13 O 4.771827 5.093199 3.801640 5.157639 5.659883 14 C 4.269879 4.662106 2.759590 4.633470 5.354603 15 H 4.840927 4.744636 2.450624 5.550712 5.907529 16 H 4.882528 5.454158 3.575776 4.933408 5.961815 17 C 3.792665 5.356218 4.635284 2.766547 4.673736 18 H 4.530962 5.966259 4.961620 3.548742 5.445646 19 H 4.067154 5.907888 5.552086 2.475497 4.759088 11 12 13 14 15 11 S 0.000000 12 O 1.682566 0.000000 13 O 1.455531 2.712753 0.000000 14 C 1.860088 2.657775 2.661420 0.000000 15 H 2.464766 3.645779 2.898782 1.101459 0.000000 16 H 2.451670 2.866115 3.579895 1.101977 1.766097 17 C 2.744524 1.444241 3.722269 2.775046 3.873963 18 H 3.131966 2.066528 4.353420 2.816652 3.876437 19 H 3.589639 2.009439 4.443852 3.868888 4.963674 16 17 18 19 16 H 0.000000 17 C 2.760478 0.000000 18 H 2.363650 1.106254 0.000000 19 H 3.845256 1.106826 1.804277 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8080754 0.8572721 0.7077011 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3512577763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000494 -0.000226 -0.000048 Rot= 1.000000 0.000043 0.000074 -0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708427700720E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001862744 0.000197545 0.001700257 2 6 0.000466297 -0.000651316 -0.000702780 3 6 -0.000442212 -0.001295121 -0.002167456 4 6 -0.000958006 -0.001322247 -0.002589433 5 6 0.000020325 -0.000631471 -0.000557207 6 6 0.001688869 0.000279942 0.001887476 7 1 0.000248802 0.000087193 0.000307829 8 1 0.000047476 -0.000060662 -0.000072030 9 1 -0.000009327 -0.000051617 -0.000048398 10 1 0.000224246 0.000090513 0.000345900 11 16 -0.003420496 0.000417637 0.005933218 12 8 -0.002624765 0.000498951 0.000080464 13 8 0.002589842 0.004913640 -0.000424164 14 6 0.000242920 -0.001543480 -0.000343060 15 1 0.000049665 -0.000169174 -0.000165334 16 1 0.000217903 -0.000282235 0.000087815 17 6 -0.000342381 -0.000455236 -0.002685677 18 1 0.000145790 0.000109053 -0.000238273 19 1 -0.000007694 -0.000131916 -0.000349147 ------------------------------------------------------------------- Cartesian Forces: Max 0.005933218 RMS 0.001491560 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004568240 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 5.57543 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.612845 -1.130651 -0.174166 2 6 0 1.464990 -1.392130 0.575578 3 6 0 0.515579 -0.378022 0.765710 4 6 0 0.758776 0.911623 0.248202 5 6 0 1.939905 1.181073 -0.451718 6 6 0 2.852978 0.151218 -0.685238 7 1 0 3.322992 -1.932976 -0.372103 8 1 0 1.285892 -2.389727 0.971570 9 1 0 2.127251 2.178429 -0.846279 10 1 0 3.747441 0.340793 -1.275762 11 16 0 -1.988782 -0.287668 -0.088481 12 8 0 -1.530579 1.313568 -0.333929 13 8 0 -1.679779 -1.263300 -1.124257 14 6 0 -0.832728 -0.656822 1.317936 15 1 0 -0.963517 -1.699865 1.647857 16 1 0 -1.093277 -0.020571 2.179064 17 6 0 -0.370464 1.890939 0.301567 18 1 0 -0.659375 2.166554 1.333411 19 1 0 -0.194351 2.812536 -0.285975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395728 0.000000 3 C 2.418335 1.402122 0.000000 4 C 2.790492 2.431705 1.410724 0.000000 5 C 2.423623 2.811094 2.437542 1.399127 0.000000 6 C 1.400731 2.428598 2.801567 2.415617 1.396006 7 H 1.089593 2.154712 3.405006 3.879654 3.408308 8 H 2.158423 1.088158 2.163960 3.420530 3.899243 9 H 3.411385 3.899892 3.425118 2.162269 1.088805 10 H 2.160085 3.411753 3.889631 3.403003 2.156920 11 S 4.678989 3.686374 2.647571 3.016742 4.209956 12 O 4.813284 4.137806 2.873577 2.396161 3.475010 13 O 4.398510 3.577095 3.029074 3.544077 4.419206 14 C 3.784555 2.524140 1.483448 2.477345 3.767894 15 H 4.053904 2.672477 2.170986 3.427127 4.597595 16 H 4.528279 3.316184 2.171120 2.833252 4.191081 17 C 4.272759 3.771275 2.479654 1.495692 2.531631 18 H 4.883828 4.213249 2.859662 2.182587 3.303652 19 H 4.841650 4.601619 3.433613 2.192548 2.691504 6 7 8 9 10 6 C 0.000000 7 H 2.159359 0.000000 8 H 3.414261 2.482711 0.000000 9 H 2.159213 4.307933 4.988037 0.000000 10 H 1.088449 2.483300 4.308766 2.487243 0.000000 11 S 4.898100 5.567982 4.033095 4.857738 5.891422 12 O 4.548631 5.839406 4.832312 3.793443 5.448930 13 O 4.768593 5.103128 3.802175 5.139674 5.661340 14 C 4.272009 4.664205 2.758892 4.635078 5.357280 15 H 4.841020 4.744338 2.448084 5.551102 5.908042 16 H 4.879208 5.446942 3.568108 4.935595 5.958100 17 C 3.793546 5.358897 4.638591 2.763835 4.674191 18 H 4.524726 5.964408 4.967363 3.537862 5.437022 19 H 4.065493 5.907537 5.553025 2.471005 4.756776 11 12 13 14 15 11 S 0.000000 12 O 1.683493 0.000000 13 O 1.456082 2.699468 0.000000 14 C 1.857618 2.664224 2.655112 0.000000 15 H 2.461776 3.651002 2.896246 1.101768 0.000000 16 H 2.452556 2.878592 3.577750 1.101927 1.766083 17 C 2.741791 1.443288 3.700879 2.781687 3.880475 18 H 3.132460 2.065577 4.341113 2.828736 3.891090 19 H 3.587513 2.008659 4.418331 3.875113 4.969214 16 17 18 19 16 H 0.000000 17 C 2.775126 0.000000 18 H 2.384726 1.106406 0.000000 19 H 3.861473 1.107051 1.804425 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8164214 0.8555525 0.7063893 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3684979009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000507 -0.000201 -0.000065 Rot= 1.000000 0.000073 0.000074 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715517292671E-01 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.50D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.09D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001765294 0.000173300 0.001598630 2 6 0.000512907 -0.000552732 -0.000598741 3 6 -0.000248190 -0.001092447 -0.001795244 4 6 -0.000753366 -0.001168569 -0.002317541 5 6 0.000073761 -0.000637671 -0.000620039 6 6 0.001633235 0.000251175 0.001762330 7 1 0.000224976 0.000077971 0.000284038 8 1 0.000044136 -0.000053849 -0.000070361 9 1 -0.000011821 -0.000058558 -0.000072677 10 1 0.000207442 0.000082308 0.000326316 11 16 -0.003056386 0.000204501 0.004883974 12 8 -0.002600330 0.000359590 0.000558289 13 8 0.001833921 0.004432396 -0.000638000 14 6 0.000309419 -0.001170572 -0.000273234 15 1 0.000045287 -0.000124268 -0.000113867 16 1 0.000188845 -0.000203451 0.000059128 17 6 -0.000296070 -0.000481342 -0.002422290 18 1 0.000147946 0.000100022 -0.000224057 19 1 -0.000021005 -0.000137803 -0.000326656 ------------------------------------------------------------------- Cartesian Forces: Max 0.004883974 RMS 0.001306251 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005042778 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 5.84108 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.621357 -1.129784 -0.166515 2 6 0 1.467489 -1.394686 0.573036 3 6 0 0.514653 -0.382929 0.757510 4 6 0 0.755366 0.906167 0.237348 5 6 0 1.940305 1.178148 -0.454862 6 6 0 2.860890 0.152261 -0.676872 7 1 0 3.336670 -1.929439 -0.356361 8 1 0 1.288401 -2.392746 0.967867 9 1 0 2.126536 2.175125 -0.850995 10 1 0 3.760630 0.345348 -1.258177 11 16 0 -1.994141 -0.287373 -0.080137 12 8 0 -1.540133 1.314696 -0.331131 13 8 0 -1.674157 -1.247996 -1.127168 14 6 0 -0.831088 -0.661954 1.316523 15 1 0 -0.960903 -1.706623 1.642408 16 1 0 -1.083438 -0.029835 2.183114 17 6 0 -0.371660 1.888577 0.290169 18 1 0 -0.650903 2.172882 1.322511 19 1 0 -0.195286 2.805438 -0.305058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395894 0.000000 3 C 2.418639 1.401992 0.000000 4 C 2.791079 2.431817 1.410772 0.000000 5 C 2.423535 2.810624 2.437065 1.399003 0.000000 6 C 1.400528 2.428350 2.801554 2.416072 1.396141 7 H 1.089570 2.154896 3.405317 3.880243 3.408318 8 H 2.158394 1.088157 2.163862 3.420615 3.898771 9 H 3.411126 3.899456 3.424776 2.162141 1.088837 10 H 2.160019 3.411679 3.889698 3.403341 2.156955 11 S 4.692540 3.692650 2.646664 3.014154 4.215214 12 O 4.829138 4.147778 2.879100 2.399871 3.485312 13 O 4.403210 3.575214 3.015169 3.522060 4.404827 14 C 3.786508 2.524506 1.483702 2.477995 3.768872 15 H 4.054322 2.671694 2.170824 3.427308 4.597548 16 H 4.522847 3.310951 2.170465 2.836072 4.190603 17 C 4.275185 3.773898 2.482680 1.496031 2.530803 18 H 4.881852 4.216259 2.865295 2.181682 3.295893 19 H 4.841347 4.601838 3.434930 2.192071 2.689101 6 7 8 9 10 6 C 0.000000 7 H 2.159298 0.000000 8 H 3.413934 2.482668 0.000000 9 H 2.159068 4.307729 4.987601 0.000000 10 H 1.088453 2.483479 4.308636 2.486794 0.000000 11 S 4.911283 5.584821 4.038067 4.861902 5.908088 12 O 4.565062 5.857325 4.840777 3.801981 5.467827 13 O 4.767613 5.115359 3.804782 5.122431 5.665052 14 C 4.274023 4.666398 2.758521 4.636237 5.359815 15 H 4.841550 4.744877 2.446454 5.551333 5.909048 16 H 4.875490 5.440109 3.561712 4.936759 5.953842 17 C 3.794646 5.361619 4.641638 2.761403 4.674907 18 H 4.518089 5.962247 4.973091 3.526797 5.427841 19 H 4.064210 5.907318 5.553627 2.467023 4.754972 11 12 13 14 15 11 S 0.000000 12 O 1.683968 0.000000 13 O 1.456524 2.686825 0.000000 14 C 1.855710 2.669204 2.650629 0.000000 15 H 2.459474 3.654960 2.896485 1.101992 0.000000 16 H 2.453164 2.887519 3.576428 1.101923 1.766068 17 C 2.739403 1.442457 3.680140 2.787415 3.886029 18 H 3.134416 2.064399 4.330171 2.840563 3.904996 19 H 3.584960 2.007884 4.392408 3.880279 4.973678 16 17 18 19 16 H 0.000000 17 C 2.787503 0.000000 18 H 2.404098 1.106587 0.000000 19 H 3.875381 1.107265 1.804630 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8248680 0.8534333 0.7048804 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3673462580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000523 -0.000172 -0.000075 Rot= 1.000000 0.000101 0.000075 -0.000036 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) = -0.721817409666E-01 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.83D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001644263 0.000163270 0.001517276 2 6 0.000539263 -0.000453951 -0.000464968 3 6 -0.000125811 -0.000923841 -0.001536784 4 6 -0.000594275 -0.001028305 -0.002096768 5 6 0.000121172 -0.000614597 -0.000646988 6 6 0.001529108 0.000224065 0.001619248 7 1 0.000202220 0.000071626 0.000265182 8 1 0.000044164 -0.000044288 -0.000057160 9 1 -0.000009652 -0.000060987 -0.000084478 10 1 0.000186628 0.000073023 0.000301620 11 16 -0.002668976 0.000006669 0.004016246 12 8 -0.002484353 0.000295103 0.000960361 13 8 0.001187348 0.003938320 -0.000780795 14 6 0.000331649 -0.000908511 -0.000271056 15 1 0.000041956 -0.000093151 -0.000079590 16 1 0.000162123 -0.000146556 0.000034841 17 6 -0.000230236 -0.000453557 -0.002179513 18 1 0.000152544 0.000095162 -0.000212988 19 1 -0.000029134 -0.000139494 -0.000303683 ------------------------------------------------------------------- Cartesian Forces: Max 0.004016246 RMS 0.001147913 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005806280 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 6.10677 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.630197 -1.128850 -0.158360 2 6 0 1.470398 -1.397018 0.570955 3 6 0 0.514152 -0.387560 0.749561 4 6 0 0.752338 0.900798 0.226319 5 6 0 1.940966 1.175062 -0.458455 6 6 0 2.869116 0.153265 -0.668330 7 1 0 3.350596 -1.925844 -0.339856 8 1 0 1.291266 -2.395465 0.964779 9 1 0 2.125923 2.171438 -0.856785 10 1 0 3.774095 0.349810 -1.240268 11 16 0 -1.999361 -0.287403 -0.072450 12 8 0 -1.550272 1.315757 -0.326521 13 8 0 -1.670306 -1.232879 -1.130880 14 6 0 -0.829207 -0.666509 1.314890 15 1 0 -0.958155 -1.712312 1.638017 16 1 0 -1.073946 -0.037383 2.185894 17 6 0 -0.372584 1.886162 0.278681 18 1 0 -0.641146 2.179874 1.311440 19 1 0 -0.196607 2.797741 -0.325092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396047 0.000000 3 C 2.418983 1.401896 0.000000 4 C 2.791739 2.431942 1.410809 0.000000 5 C 2.423450 2.810110 2.436573 1.398919 0.000000 6 C 1.400346 2.428089 2.801564 2.416599 1.396273 7 H 1.089548 2.155082 3.405666 3.880903 3.408335 8 H 2.158354 1.088156 2.163771 3.420690 3.898252 9 H 3.410863 3.898978 3.424416 2.162031 1.088871 10 H 2.159968 3.411591 3.889777 3.403746 2.156997 11 S 4.706190 3.699249 2.646409 3.012130 4.220661 12 O 4.845689 4.158011 2.884629 2.404128 3.496561 13 O 4.410322 3.575920 3.003744 3.501966 4.392222 14 C 3.788364 2.524929 1.483921 2.478451 3.769615 15 H 4.055080 2.671311 2.170717 3.427393 4.597503 16 H 4.517466 3.306103 2.169730 2.838208 4.189546 17 C 4.277616 3.776411 2.485526 1.496373 2.530127 18 H 4.879514 4.219134 2.870913 2.180670 3.287777 19 H 4.841150 4.601935 3.436015 2.191561 2.687022 6 7 8 9 10 6 C 0.000000 7 H 2.159262 0.000000 8 H 3.413602 2.482631 0.000000 9 H 2.158906 4.307524 4.987118 0.000000 10 H 1.088453 2.483685 4.308504 2.486335 0.000000 11 S 4.924564 5.601610 4.043265 4.866112 5.924748 12 O 4.582489 5.875939 4.849222 3.811532 5.487884 13 O 4.768825 5.129851 3.809764 5.106452 5.670835 14 C 4.275837 4.668497 2.758309 4.637123 5.362101 15 H 4.842274 4.745832 2.445372 5.551494 5.910251 16 H 4.871414 5.433440 3.556107 4.937200 5.949118 17 C 3.795837 5.364331 4.644508 2.759203 4.675739 18 H 4.510939 5.959674 4.978767 3.515386 5.417998 19 H 4.063215 5.907209 5.554000 2.463554 4.753566 11 12 13 14 15 11 S 0.000000 12 O 1.684148 0.000000 13 O 1.456873 2.675247 0.000000 14 C 1.854102 2.672740 2.647644 0.000000 15 H 2.457676 3.657760 2.898932 1.102154 0.000000 16 H 2.453369 2.893112 3.575730 1.101972 1.766059 17 C 2.737532 1.441728 3.660514 2.792555 3.890977 18 H 3.138050 2.063038 4.320994 2.852591 3.918707 19 H 3.582159 2.007159 4.366575 3.884681 4.977382 16 17 18 19 16 H 0.000000 17 C 2.798106 0.000000 18 H 2.422440 1.106790 0.000000 19 H 3.887505 1.107468 1.804885 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8332621 0.8510030 0.7031956 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3489366958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000541 -0.000145 -0.000082 Rot= 1.000000 0.000128 0.000075 -0.000034 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.727441209219E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.91D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001516751 0.000161072 0.001446322 2 6 0.000552913 -0.000358558 -0.000325179 3 6 -0.000046500 -0.000781091 -0.001342641 4 6 -0.000468554 -0.000900980 -0.001904097 5 6 0.000159494 -0.000577407 -0.000650392 6 6 0.001400424 0.000197915 0.001465092 7 1 0.000181030 0.000067446 0.000249501 8 1 0.000045512 -0.000033987 -0.000039154 9 1 -0.000005558 -0.000060630 -0.000088752 10 1 0.000164615 0.000063583 0.000273472 11 16 -0.002309897 -0.000136117 0.003282404 12 8 -0.002313994 0.000268042 0.001279915 13 8 0.000654831 0.003455917 -0.000859679 14 6 0.000332065 -0.000734485 -0.000297985 15 1 0.000039773 -0.000072645 -0.000059511 16 1 0.000138295 -0.000108740 0.000015932 17 6 -0.000162841 -0.000401661 -0.001959412 18 1 0.000156315 0.000091716 -0.000205170 19 1 -0.000034675 -0.000139390 -0.000280665 ------------------------------------------------------------------- Cartesian Forces: Max 0.003455917 RMS 0.001012782 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006878404 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 6.37247 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.639274 -1.127809 -0.149687 2 6 0 1.473709 -1.399059 0.569477 3 6 0 0.513981 -0.391908 0.741775 4 6 0 0.749665 0.895554 0.215148 5 6 0 1.941881 1.171883 -0.462429 6 6 0 2.877478 0.154218 -0.659772 7 1 0 3.364698 -1.922134 -0.322536 8 1 0 1.294596 -2.397746 0.962695 9 1 0 2.125517 2.167482 -0.863394 10 1 0 3.787539 0.354088 -1.222413 11 16 0 -2.004401 -0.287703 -0.065446 12 8 0 -1.560766 1.316833 -0.320125 13 8 0 -1.668222 -1.218173 -1.135248 14 6 0 -0.827158 -0.670725 1.312887 15 1 0 -0.955236 -1.717333 1.634150 16 1 0 -1.064899 -0.043796 2.187527 17 6 0 -0.373172 1.883810 0.267159 18 1 0 -0.630089 2.187627 1.300192 19 1 0 -0.198229 2.789553 -0.345977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396179 0.000000 3 C 2.419323 1.401826 0.000000 4 C 2.792440 2.432084 1.410830 0.000000 5 C 2.423375 2.809583 2.436073 1.398874 0.000000 6 C 1.400186 2.427816 2.801554 2.417157 1.396398 7 H 1.089527 2.155258 3.406015 3.881606 3.408360 8 H 2.158308 1.088154 2.163689 3.420760 3.897719 9 H 3.410611 3.898485 3.424046 2.161948 1.088904 10 H 2.159925 3.411482 3.889824 3.404181 2.157039 11 S 4.719808 3.706141 2.646641 3.010599 4.226243 12 O 4.862680 4.168392 2.889983 2.408752 3.508532 13 O 4.419730 3.579181 2.994652 3.483904 4.381541 14 C 3.790013 2.525296 1.484103 2.478837 3.770216 15 H 4.055874 2.671067 2.170641 3.427453 4.597445 16 H 4.512045 3.301417 2.168926 2.839947 4.188182 17 C 4.280005 3.778835 2.488211 1.496703 2.529548 18 H 4.876781 4.221874 2.876582 2.179563 3.279268 19 H 4.841041 4.601945 3.436880 2.191027 2.685235 6 7 8 9 10 6 C 0.000000 7 H 2.159247 0.000000 8 H 3.413273 2.482610 0.000000 9 H 2.158735 4.307325 4.986616 0.000000 10 H 1.088451 2.483900 4.308371 2.485882 0.000000 11 S 4.937738 5.618245 4.048794 4.870407 5.941131 12 O 4.600548 5.895007 4.857655 3.821966 5.508663 13 O 4.772098 5.146489 3.817204 5.092054 5.678463 14 C 4.277411 4.670364 2.758094 4.637877 5.364086 15 H 4.842982 4.746830 2.444495 5.551626 5.911400 16 H 4.867099 5.426776 3.550847 4.937268 5.944086 17 C 3.797027 5.366994 4.647251 2.757185 4.676579 18 H 4.503247 5.956652 4.984372 3.503551 5.407480 19 H 4.062441 5.907198 5.554207 2.460586 4.752470 11 12 13 14 15 11 S 0.000000 12 O 1.684104 0.000000 13 O 1.457144 2.665000 0.000000 14 C 1.852675 2.674938 2.645837 0.000000 15 H 2.456260 3.659511 2.902942 1.102272 0.000000 16 H 2.453169 2.895775 3.575471 1.102069 1.766063 17 C 2.736238 1.441091 3.642279 2.797373 3.895599 18 H 3.143398 2.061521 4.313764 2.865165 3.932679 19 H 3.579170 2.006509 4.341163 3.888560 4.980561 16 17 18 19 16 H 0.000000 17 C 2.807483 0.000000 18 H 2.440424 1.107008 0.000000 19 H 3.898413 1.107660 1.805184 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8414905 0.8483298 0.7013561 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3143427991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000557 -0.000123 -0.000089 Rot= 1.000000 0.000152 0.000076 -0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.732483495268E-01 A.U. after 14 cycles NFock= 13 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=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001392127 0.000163423 0.001378355 2 6 0.000558858 -0.000270625 -0.000192818 3 6 0.000007109 -0.000661352 -0.001184510 4 6 -0.000368867 -0.000788307 -0.001726552 5 6 0.000185853 -0.000535432 -0.000638907 6 6 0.001263211 0.000174121 0.001307777 7 1 0.000161595 0.000064809 0.000235329 8 1 0.000047237 -0.000024122 -0.000020467 9 1 -0.000001531 -0.000058773 -0.000088863 10 1 0.000143288 0.000054820 0.000243682 11 16 -0.001997972 -0.000217314 0.002663083 12 8 -0.002112830 0.000258688 0.001513952 13 8 0.000231823 0.003004385 -0.000886917 14 6 0.000319859 -0.000624358 -0.000335639 15 1 0.000037989 -0.000059923 -0.000050070 16 1 0.000117256 -0.000085546 0.000002096 17 6 -0.000103797 -0.000343878 -0.001761799 18 1 0.000157550 0.000088106 -0.000200068 19 1 -0.000038758 -0.000138724 -0.000257663 ------------------------------------------------------------------- Cartesian Forces: Max 0.003004385 RMS 0.000897972 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008239927 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 6.63818 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.648517 -1.126629 -0.140521 2 6 0 1.477420 -1.400768 0.568691 3 6 0 0.514081 -0.395982 0.734138 4 6 0 0.747323 0.890451 0.203914 5 6 0 1.943016 1.168649 -0.466726 6 6 0 2.885837 0.155119 -0.651342 7 1 0 3.378917 -1.918256 -0.304427 8 1 0 1.298467 -2.399511 0.961836 9 1 0 2.125327 2.163329 -0.870650 10 1 0 3.800726 0.358136 -1.204947 11 16 0 -2.009254 -0.288185 -0.059133 12 8 0 -1.571403 1.317972 -0.312066 13 8 0 -1.667829 -1.204033 -1.140115 14 6 0 -0.825005 -0.674809 1.310419 15 1 0 -0.952145 -1.722046 1.630307 16 1 0 -1.056371 -0.049628 2.188181 17 6 0 -0.373406 1.881577 0.255649 18 1 0 -0.617834 2.196147 1.288738 19 1 0 -0.200095 2.780940 -0.367588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396282 0.000000 3 C 2.419647 1.401781 0.000000 4 C 2.793167 2.432239 1.410832 0.000000 5 C 2.423312 2.809051 2.435570 1.398869 0.000000 6 C 1.400049 2.427530 2.801517 2.417730 1.396509 7 H 1.089506 2.155417 3.406351 3.882336 3.408392 8 H 2.158253 1.088152 2.163616 3.420826 3.897178 9 H 3.410372 3.897983 3.423672 2.161898 1.088936 10 H 2.159888 3.411347 3.889830 3.404631 2.157078 11 S 4.733334 3.713341 2.647285 3.009501 4.231896 12 O 4.879880 4.178828 2.895069 2.413608 3.520989 13 O 4.431255 3.584873 2.987725 3.467886 4.372788 14 C 3.791402 2.525537 1.484249 2.479235 3.770746 15 H 4.056491 2.670774 2.170572 3.427524 4.597349 16 H 4.506549 3.296729 2.168069 2.841545 4.186771 17 C 4.282321 3.781182 2.490755 1.497011 2.529013 18 H 4.873672 4.224495 2.882351 2.178381 3.270377 19 H 4.840996 4.601886 3.437540 2.190471 2.683698 6 7 8 9 10 6 C 0.000000 7 H 2.159251 0.000000 8 H 3.412950 2.482600 0.000000 9 H 2.158560 4.307138 4.986102 0.000000 10 H 1.088446 2.484114 4.308233 2.485445 0.000000 11 S 4.950672 5.634687 4.054761 4.874756 5.957054 12 O 4.618910 5.914297 4.866072 3.833075 5.529764 13 O 4.777245 5.165088 3.827045 5.079347 5.687676 14 C 4.278743 4.671922 2.757760 4.638594 5.365765 15 H 4.843529 4.747609 2.443576 5.551735 5.912326 16 H 4.862697 5.420023 3.545579 4.937290 5.938938 17 C 3.798152 5.369576 4.649900 2.755286 4.677348 18 H 4.495044 5.953194 4.989905 3.491271 5.396334 19 H 4.061826 5.907263 5.554289 2.458069 4.751601 11 12 13 14 15 11 S 0.000000 12 O 1.683873 0.000000 13 O 1.457351 2.656213 0.000000 14 C 1.851376 2.675957 2.644909 0.000000 15 H 2.455126 3.660328 2.907883 1.102360 0.000000 16 H 2.452614 2.896001 3.575484 1.102202 1.766088 17 C 2.735499 1.440539 3.625559 2.802070 3.900092 18 H 3.150351 2.059870 4.308485 2.878503 3.947236 19 H 3.575993 2.005953 4.316369 3.892097 4.983376 16 17 18 19 16 H 0.000000 17 C 2.816145 0.000000 18 H 2.458621 1.107236 0.000000 19 H 3.908616 1.107842 1.805521 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8494790 0.8454689 0.6993857 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2649138022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000570 -0.000108 -0.000099 Rot= 1.000000 0.000171 0.000076 -0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737023835395E-01 A.U. after 14 cycles NFock= 13 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=1.29D-02 Max=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.88D-09 Max=6.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001274647 0.000168660 0.001309129 2 6 0.000559216 -0.000193236 -0.000075160 3 6 0.000044771 -0.000563323 -0.001047959 4 6 -0.000290567 -0.000691299 -0.001558821 5 6 0.000199172 -0.000493520 -0.000618055 6 6 0.001127051 0.000153958 0.001154194 7 1 0.000143975 0.000063241 0.000221621 8 1 0.000048888 -0.000015272 -0.000003367 9 1 0.000001399 -0.000056208 -0.000086756 10 1 0.000123655 0.000047235 0.000213919 11 16 -0.001735517 -0.000246275 0.002147901 12 8 -0.001896007 0.000255956 0.001664456 13 8 -0.000092230 0.002597200 -0.000876527 14 6 0.000300046 -0.000557626 -0.000373011 15 1 0.000036027 -0.000052595 -0.000047563 16 1 0.000098896 -0.000072555 -0.000007392 17 6 -0.000057217 -0.000289996 -0.001585128 18 1 0.000155615 0.000083552 -0.000196764 19 1 -0.000041821 -0.000137896 -0.000234716 ------------------------------------------------------------------- Cartesian Forces: Max 0.002597200 RMS 0.000800447 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009861680 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 6.90392 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.657878 -1.125278 -0.130909 2 6 0 1.481530 -1.402128 0.568638 3 6 0 0.514411 -0.399811 0.726670 4 6 0 0.745278 0.885484 0.192711 5 6 0 1.944313 1.165383 -0.471295 6 6 0 2.894088 0.155981 -0.643153 7 1 0 3.393206 -1.914163 -0.285608 8 1 0 1.302927 -2.400730 0.962299 9 1 0 2.125297 2.159027 -0.878436 10 1 0 3.813480 0.361953 -1.188128 11 16 0 -2.013936 -0.288759 -0.053487 12 8 0 -1.581991 1.319190 -0.302547 13 8 0 -1.668995 -1.190534 -1.145341 14 6 0 -0.822800 -0.678933 1.307443 15 1 0 -0.948914 -1.726744 1.626089 16 1 0 -1.048402 -0.055350 2.188039 17 6 0 -0.373300 1.879477 0.244188 18 1 0 -0.604563 2.205376 1.277045 19 1 0 -0.202164 2.771940 -0.389780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396355 0.000000 3 C 2.419958 1.401760 0.000000 4 C 2.793910 2.432397 1.410814 0.000000 5 C 2.423255 2.808512 2.435072 1.398904 0.000000 6 C 1.399933 2.427233 2.801461 2.418311 1.396603 7 H 1.089486 2.155556 3.406674 3.883083 3.408427 8 H 2.158188 1.088152 2.163552 3.420883 3.896631 9 H 3.410147 3.897471 3.423299 2.161879 1.088966 10 H 2.159858 3.411187 3.889806 3.405094 2.157112 11 S 4.746747 3.720875 2.648304 3.008774 4.237550 12 O 4.897078 4.189235 2.899854 2.418587 3.533689 13 O 4.444678 3.592812 2.982772 3.453831 4.365853 14 C 3.792519 2.525624 1.484365 2.479697 3.771250 15 H 4.056815 2.670325 2.170489 3.427622 4.597193 16 H 4.500975 3.291934 2.167173 2.843200 4.185521 17 C 4.284541 3.783463 2.493186 1.497294 2.528473 18 H 4.870227 4.227021 2.888255 2.177146 3.261142 19 H 4.840988 4.601764 3.438015 2.189899 2.682356 6 7 8 9 10 6 C 0.000000 7 H 2.159271 0.000000 8 H 3.412630 2.482597 0.000000 9 H 2.158378 4.306962 4.985578 0.000000 10 H 1.088441 2.484326 4.308089 2.485025 0.000000 11 S 4.963285 5.650929 4.061259 4.879082 5.972404 12 O 4.637279 5.933586 4.874464 3.844601 5.550826 13 O 4.784038 5.185428 3.839147 5.068278 5.698208 14 C 4.279855 4.673148 2.757250 4.639327 5.367160 15 H 4.843839 4.748022 2.442470 5.551814 5.912941 16 H 4.858347 5.413132 3.540056 4.937519 5.933847 17 C 3.799163 5.372053 4.652483 2.753437 4.677984 18 H 4.486395 5.949340 4.995378 3.478560 5.384644 19 H 4.061307 5.907377 5.554272 2.455915 4.750873 11 12 13 14 15 11 S 0.000000 12 O 1.683480 0.000000 13 O 1.457508 2.648883 0.000000 14 C 1.850181 2.675992 2.644604 0.000000 15 H 2.454190 3.660347 2.913222 1.102429 0.000000 16 H 2.451769 2.894321 3.575639 1.102362 1.766139 17 C 2.735241 1.440061 3.610344 2.806782 3.904589 18 H 3.158694 2.058107 4.305017 2.892713 3.962572 19 H 3.572602 2.005497 4.292280 3.895418 4.985933 16 17 18 19 16 H 0.000000 17 C 2.824513 0.000000 18 H 2.477455 1.107469 0.000000 19 H 3.918525 1.108013 1.805887 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8571880 0.8424671 0.6973108 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2023618669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000578 -0.000101 -0.000111 Rot= 1.000000 0.000187 0.000076 -0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741127336348E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.62D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001165386 0.000175458 0.001237005 2 6 0.000554551 -0.000127926 0.000024158 3 6 0.000071642 -0.000484870 -0.000926180 4 6 -0.000230031 -0.000609667 -0.001399692 5 6 0.000200635 -0.000453761 -0.000591199 6 6 0.000997124 0.000138043 0.001009374 7 1 0.000128076 0.000062393 0.000207891 8 1 0.000050179 -0.000007674 0.000011072 9 1 0.000002940 -0.000053385 -0.000083443 10 1 0.000106102 0.000040985 0.000185474 11 16 -0.001516917 -0.000238129 0.001727643 12 8 -0.001674151 0.000253409 0.001738435 13 8 -0.000331126 0.002241606 -0.000841460 14 6 0.000276037 -0.000518304 -0.000403315 15 1 0.000033669 -0.000048700 -0.000048893 16 1 0.000083121 -0.000066111 -0.000013406 17 6 -0.000023761 -0.000244344 -0.001427219 18 1 0.000150562 0.000077825 -0.000194265 19 1 -0.000044037 -0.000136846 -0.000211983 ------------------------------------------------------------------- Cartesian Forces: Max 0.002241606 RMS 0.000717022 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011704694 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 7.16968 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.667318 -1.123731 -0.120912 2 6 0 1.486030 -1.403143 0.569319 3 6 0 0.514941 -0.403442 0.719404 4 6 0 0.743491 0.880632 0.181628 5 6 0 1.945705 1.162097 -0.476093 6 6 0 2.902154 0.156823 -0.635285 7 1 0 3.407531 -1.909808 -0.266185 8 1 0 1.308004 -2.401414 0.964087 9 1 0 2.125334 2.154606 -0.886669 10 1 0 3.825686 0.365566 -1.172133 11 16 0 -2.018467 -0.289343 -0.048453 12 8 0 -1.592361 1.320482 -0.291818 13 8 0 -1.671561 -1.177675 -1.150811 14 6 0 -0.820582 -0.683224 1.303959 15 1 0 -0.945591 -1.731652 1.621215 16 1 0 -1.040998 -0.061325 2.187279 17 6 0 -0.372892 1.877491 0.232796 18 1 0 -0.590495 2.215208 1.265075 19 1 0 -0.204403 2.762577 -0.412405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396400 0.000000 3 C 2.420263 1.401764 0.000000 4 C 2.794658 2.432550 1.410774 0.000000 5 C 2.423198 2.807961 2.434586 1.398977 0.000000 6 C 1.399838 2.426927 2.801404 2.418899 1.396679 7 H 1.089466 2.155677 3.406993 3.883838 3.408459 8 H 2.158108 1.088154 2.163495 3.420927 3.896074 9 H 3.409930 3.896946 3.422929 2.161887 1.088997 10 H 2.159836 3.411009 3.889771 3.405567 2.157142 11 S 4.760046 3.728765 2.649675 3.008353 4.243137 12 O 4.914087 4.199545 2.904342 2.423597 3.546400 13 O 4.459762 3.602786 2.979586 3.441583 4.360549 14 C 3.793383 2.525557 1.484455 2.480242 3.771756 15 H 4.056807 2.669678 2.170382 3.427745 4.596963 16 H 4.495338 3.286965 2.166252 2.845052 4.184579 17 C 4.286645 3.785684 2.495534 1.497550 2.527885 18 H 4.866500 4.229480 2.894317 2.175884 3.251618 19 H 4.840985 4.601583 3.438331 2.189314 2.681148 6 7 8 9 10 6 C 0.000000 7 H 2.159306 0.000000 8 H 3.412314 2.482591 0.000000 9 H 2.158189 4.306795 4.985042 0.000000 10 H 1.088435 2.484537 4.307939 2.484623 0.000000 11 S 4.975535 5.666989 4.068352 4.883296 5.987127 12 O 4.655398 5.952675 4.882819 3.856276 5.571539 13 O 4.792236 5.207279 3.853328 5.058683 5.709796 14 C 4.280784 4.674056 2.756550 4.640103 5.368315 15 H 4.843890 4.748019 2.441124 5.551852 5.913222 16 H 4.854163 5.406087 3.534123 4.938133 5.928954 17 C 3.800025 5.374403 4.655022 2.751568 4.678440 18 H 4.477378 5.945143 5.000809 3.465458 5.372505 19 H 4.060828 5.907506 5.554179 2.454022 4.750206 11 12 13 14 15 11 S 0.000000 12 O 1.682952 0.000000 13 O 1.457625 2.642902 0.000000 14 C 1.849078 2.675254 2.644720 0.000000 15 H 2.453387 3.659717 2.918570 1.102487 0.000000 16 H 2.450701 2.891248 3.575849 1.102541 1.766218 17 C 2.735359 1.439647 3.596519 2.811598 3.909169 18 H 3.168159 2.056255 4.303122 2.907810 3.978773 19 H 3.568964 2.005145 4.268885 3.898606 4.988293 16 17 18 19 16 H 0.000000 17 C 2.832910 0.000000 18 H 2.497201 1.107702 0.000000 19 H 3.928444 1.108174 1.806272 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8646075 0.8393638 0.6951591 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1286716967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000582 -0.000099 -0.000125 Rot= 1.000000 0.000198 0.000075 -0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.744845682219E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.99D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001063897 0.000182701 0.001161735 2 6 0.000544534 -0.000074704 0.000104037 3 6 0.000090659 -0.000423061 -0.000816054 4 6 -0.000183826 -0.000541568 -0.001249667 5 6 0.000192724 -0.000416762 -0.000560245 6 6 0.000876131 0.000125994 0.000876480 7 1 0.000113697 0.000061959 0.000193995 8 1 0.000050899 -0.000001351 0.000022472 9 1 0.000003260 -0.000050519 -0.000079418 10 1 0.000090651 0.000035976 0.000159224 11 16 -0.001333873 -0.000208056 0.001391412 12 8 -0.001455474 0.000247634 0.001746842 13 8 -0.000499576 0.001938927 -0.000791842 14 6 0.000250347 -0.000494691 -0.000423125 15 1 0.000030962 -0.000046697 -0.000051814 16 1 0.000069778 -0.000063508 -0.000016835 17 6 -0.000002128 -0.000207920 -0.001285733 18 1 0.000142843 0.000071018 -0.000191749 19 1 -0.000045502 -0.000135371 -0.000189716 ------------------------------------------------------------------- Cartesian Forces: Max 0.001938927 RMS 0.000644674 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 73 Maximum DWI gradient std dev = 0.013721480 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 7.43546 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.676808 -1.121968 -0.110592 2 6 0 1.490901 -1.403834 0.570706 3 6 0 0.515645 -0.406925 0.712368 4 6 0 0.741920 0.875864 0.170734 5 6 0 1.947126 1.158795 -0.481082 6 6 0 2.909984 0.157671 -0.627783 7 1 0 3.421865 -1.905150 -0.246269 8 1 0 1.313694 -2.401595 0.967137 9 1 0 2.125342 2.150084 -0.895286 10 1 0 3.837279 0.369021 -1.157059 11 16 0 -2.022872 -0.289878 -0.043952 12 8 0 -1.602377 1.321829 -0.280144 13 8 0 -1.675362 -1.165395 -1.156442 14 6 0 -0.818382 -0.687773 1.300000 15 1 0 -0.942225 -1.736921 1.615518 16 1 0 -1.034132 -0.067811 2.186067 17 6 0 -0.372231 1.875587 0.221483 18 1 0 -0.575855 2.225522 1.252792 19 1 0 -0.206788 2.752863 -0.435327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396420 0.000000 3 C 2.420573 1.401792 0.000000 4 C 2.795401 2.432689 1.410715 0.000000 5 C 2.423134 2.807395 2.434120 1.399084 0.000000 6 C 1.399761 2.426617 2.801362 2.419490 1.396734 7 H 1.089446 2.155780 3.407312 3.884589 3.408482 8 H 2.158014 1.088158 2.163446 3.420954 3.895505 9 H 3.409719 3.896406 3.422568 2.161918 1.089027 10 H 2.159823 3.410818 3.889743 3.406049 2.157166 11 S 4.773238 3.737018 2.651375 3.008176 4.248602 12 O 4.930751 4.209697 2.908554 2.428560 3.558922 13 O 4.476278 3.614570 2.977959 3.430946 4.356649 14 C 3.794028 2.525352 1.484526 2.480876 3.772281 15 H 4.056479 2.668835 2.170243 3.427885 4.596657 16 H 4.489651 3.281789 2.165317 2.847183 4.184035 17 C 4.288618 3.787851 2.497829 1.497783 2.527213 18 H 4.862543 4.231896 2.900553 2.174616 3.241860 19 H 4.840960 4.601346 3.438513 2.188717 2.680017 6 7 8 9 10 6 C 0.000000 7 H 2.159352 0.000000 8 H 3.412001 2.482579 0.000000 9 H 2.157992 4.306636 4.984494 0.000000 10 H 1.088429 2.484746 4.307784 2.484237 0.000000 11 S 4.987407 5.682886 4.076067 4.887317 6.001210 12 O 4.673063 5.971394 4.891121 3.867854 5.591661 13 O 4.801602 5.230428 3.869397 5.050342 5.722206 14 C 4.281569 4.674682 2.755673 4.640930 5.369277 15 H 4.843696 4.747613 2.439541 5.551839 5.913191 16 H 4.850221 5.398887 3.527694 4.939238 5.924353 17 C 3.800714 5.376609 4.657535 2.749618 4.678685 18 H 4.468069 5.940656 5.006217 3.452013 5.360012 19 H 4.060336 5.907618 5.554027 2.452293 4.749534 11 12 13 14 15 11 S 0.000000 12 O 1.682320 0.000000 13 O 1.457713 2.638088 0.000000 14 C 1.848059 2.673948 2.645117 0.000000 15 H 2.452667 3.658590 2.923678 1.102543 0.000000 16 H 2.449471 2.887247 3.576064 1.102731 1.766325 17 C 2.735746 1.439283 3.583908 2.816569 3.913877 18 H 3.178465 2.054337 4.302516 2.923754 3.995842 19 H 3.565054 2.004896 4.246112 3.901715 4.990490 16 17 18 19 16 H 0.000000 17 C 2.841566 0.000000 18 H 2.518015 1.107932 0.000000 19 H 3.938579 1.108325 1.806666 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8717488 0.8361918 0.6929568 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0459197964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000581 -0.000102 -0.000140 Rot= 1.000000 0.000207 0.000074 -0.000034 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748219090715E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000969044 0.000189199 0.001083829 2 6 0.000528936 -0.000032599 0.000164936 3 6 0.000103613 -0.000374297 -0.000716131 4 6 -0.000148770 -0.000484469 -0.001109496 5 6 0.000178641 -0.000382467 -0.000526318 6 6 0.000765272 0.000117035 0.000757070 7 1 0.000100580 0.000061667 0.000179944 8 1 0.000050892 0.000003781 0.000030867 9 1 0.000002730 -0.000047703 -0.000074910 10 1 0.000077152 0.000031984 0.000135648 11 16 -0.001178308 -0.000168458 0.001126678 12 8 -0.001246392 0.000237483 0.001702912 13 8 -0.000611435 0.001685632 -0.000734704 14 6 0.000224736 -0.000478659 -0.000431564 15 1 0.000028071 -0.000045465 -0.000054902 16 1 0.000058627 -0.000062885 -0.000018480 17 6 0.000009821 -0.000179877 -0.001158490 18 1 0.000133108 0.000063406 -0.000188698 19 1 -0.000046317 -0.000133310 -0.000168191 ------------------------------------------------------------------- Cartesian Forces: Max 0.001702912 RMS 0.000580841 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015876204 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 7.70127 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.686323 -1.119975 -0.100008 2 6 0 1.496118 -1.404226 0.572751 3 6 0 0.516503 -0.410308 0.705583 4 6 0 0.740527 0.871151 0.160081 5 6 0 1.948525 1.155482 -0.486223 6 6 0 2.917551 0.158545 -0.620662 7 1 0 3.436188 -1.900159 -0.225963 8 1 0 1.319975 -2.401318 0.971351 9 1 0 2.125244 2.145475 -0.904231 10 1 0 3.848238 0.372366 -1.142935 11 16 0 -2.027171 -0.290327 -0.039896 12 8 0 -1.611939 1.323201 -0.267777 13 8 0 -1.680236 -1.153599 -1.162178 14 6 0 -0.816217 -0.692637 1.295612 15 1 0 -0.938854 -1.742647 1.608919 16 1 0 -1.027761 -0.074976 2.184542 17 6 0 -0.371371 1.873724 0.210246 18 1 0 -0.560847 2.236200 1.240161 19 1 0 -0.209307 2.742803 -0.458439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396421 0.000000 3 C 2.420893 1.401843 0.000000 4 C 2.796130 2.432808 1.410636 0.000000 5 C 2.423058 2.806814 2.433678 1.399219 0.000000 6 C 1.399700 2.426306 2.801348 2.420082 1.396770 7 H 1.089427 2.155868 3.407638 3.885328 3.408492 8 H 2.157905 1.088164 2.163406 3.420961 3.894923 9 H 3.409507 3.895851 3.422218 2.161968 1.089057 10 H 2.159820 3.410620 3.889737 3.406538 2.157185 11 S 4.786329 3.745620 2.653377 3.008184 4.253908 12 O 4.946949 4.219640 2.912516 2.433416 3.571101 13 O 4.494015 3.627950 2.977697 3.421707 4.353927 14 C 3.794490 2.525030 1.484582 2.481595 3.772834 15 H 4.055867 2.667820 2.170071 3.428030 4.596274 16 H 4.483928 3.276392 2.164375 2.849639 4.183933 17 C 4.290452 3.789971 2.500096 1.497994 2.526432 18 H 4.858402 4.234294 2.906967 2.173363 3.231920 19 H 4.840887 4.601051 3.438583 2.188112 2.678918 6 7 8 9 10 6 C 0.000000 7 H 2.159406 0.000000 8 H 3.411693 2.482554 0.000000 9 H 2.157788 4.306480 4.983933 0.000000 10 H 1.088424 2.484954 4.307626 2.483868 0.000000 11 S 4.998904 5.698637 4.084396 4.891089 6.014672 12 O 4.690121 5.989607 4.899347 3.879143 5.611018 13 O 4.811924 5.254679 3.887161 5.043026 5.735239 14 C 4.282246 4.675066 2.754642 4.641808 5.370091 15 H 4.843286 4.746851 2.437756 5.551767 5.912887 16 H 4.846565 5.391537 3.520734 4.940887 5.920100 17 C 3.801217 5.378659 4.660034 2.747543 4.678704 18 H 4.458538 5.935931 5.011619 3.438275 5.347247 19 H 4.059796 5.907688 5.553826 2.450645 4.748807 11 12 13 14 15 11 S 0.000000 12 O 1.681612 0.000000 13 O 1.457779 2.634228 0.000000 14 C 1.847118 2.672258 2.645704 0.000000 15 H 2.451991 3.657110 2.928413 1.102598 0.000000 16 H 2.448126 2.882713 3.576268 1.102929 1.766458 17 C 2.736304 1.438955 3.572305 2.821722 3.918732 18 H 3.189355 2.052374 4.302906 2.940471 4.013738 19 H 3.560854 2.004744 4.223841 3.904776 4.992541 16 17 18 19 16 H 0.000000 17 C 2.850636 0.000000 18 H 2.539961 1.108159 0.000000 19 H 3.949063 1.108468 1.807061 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8786366 0.8329774 0.6907270 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9560899072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000576 -0.000108 -0.000155 Rot= 1.000000 0.000213 0.000073 -0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751278856043E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.15D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.35D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000879699 0.000193952 0.001004028 2 6 0.000507722 -0.000000127 0.000208301 3 6 0.000111764 -0.000335119 -0.000625653 4 6 -0.000122024 -0.000435666 -0.000979779 5 6 0.000161413 -0.000350506 -0.000490053 6 6 0.000664930 0.000110145 0.000651517 7 1 0.000088479 0.000061279 0.000165812 8 1 0.000050075 0.000007854 0.000036506 9 1 0.000001759 -0.000044962 -0.000070018 10 1 0.000065406 0.000028755 0.000114917 11 16 -0.001043547 -0.000128020 0.000920258 12 8 -0.001051637 0.000223298 0.001620461 13 8 -0.000678724 0.001475086 -0.000674348 14 6 0.000200280 -0.000464862 -0.000429416 15 1 0.000025176 -0.000044256 -0.000057366 16 1 0.000049376 -0.000063036 -0.000018995 17 6 0.000014402 -0.000158510 -0.001043617 18 1 0.000122051 0.000055321 -0.000184909 19 1 -0.000046599 -0.000130625 -0.000147646 ------------------------------------------------------------------- Cartesian Forces: Max 0.001620461 RMS 0.000523547 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018159607 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 7.96710 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.695840 -1.117747 -0.089214 2 6 0 1.501644 -1.404350 0.575393 3 6 0 0.517495 -0.413630 0.699059 4 6 0 0.739279 0.866465 0.149700 5 6 0 1.949867 1.152158 -0.491483 6 6 0 2.924845 0.159464 -0.613915 7 1 0 3.450474 -1.894821 -0.205368 8 1 0 1.326802 -2.400631 0.976603 9 1 0 2.124987 2.140789 -0.913448 10 1 0 3.858572 0.375645 -1.129740 11 16 0 -2.031380 -0.290671 -0.036195 12 8 0 -1.620985 1.324569 -0.254937 13 8 0 -1.686041 -1.142178 -1.167983 14 6 0 -0.814095 -0.697845 1.290849 15 1 0 -0.935505 -1.748878 1.601402 16 1 0 -1.021834 -0.082917 2.182816 17 6 0 -0.370360 1.871866 0.199067 18 1 0 -0.545644 2.247141 1.227148 19 1 0 -0.211952 2.732395 -0.481669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396405 0.000000 3 C 2.421227 1.401915 0.000000 4 C 2.796838 2.432902 1.410541 0.000000 5 C 2.422966 2.806218 2.433263 1.399378 0.000000 6 C 1.399651 2.425998 2.801370 2.420673 1.396787 7 H 1.089408 2.155943 3.407974 3.886046 3.408485 8 H 2.157782 1.088171 2.163373 3.420946 3.894329 9 H 3.409294 3.895281 3.421881 2.162030 1.089088 10 H 2.159828 3.410420 3.889763 3.407031 2.157198 11 S 4.799320 3.754541 2.655651 3.008334 4.259034 12 O 4.962595 4.229333 2.916255 2.438121 3.582828 13 O 4.512784 3.642722 2.978623 3.413665 4.352178 14 C 3.794803 2.524613 1.484629 2.482389 3.773420 15 H 4.055018 2.666663 2.169866 3.428171 4.595818 16 H 4.478179 3.270770 2.163433 2.852439 4.184291 17 C 4.292140 3.792045 2.502353 1.498188 2.525527 18 H 4.854121 4.236691 2.913562 2.172139 3.221840 19 H 4.840750 4.600700 3.438559 2.187501 2.677817 6 7 8 9 10 6 C 0.000000 7 H 2.159464 0.000000 8 H 3.411389 2.482515 0.000000 9 H 2.157577 4.306326 4.983361 0.000000 10 H 1.088419 2.485161 4.307464 2.483512 0.000000 11 S 5.010045 5.714250 4.093298 4.894585 6.027550 12 O 4.706474 6.007215 4.907470 3.890008 5.629501 13 O 4.823021 5.279857 3.906428 5.036526 5.748737 14 C 4.282846 4.675250 2.753483 4.642733 5.370795 15 H 4.842695 4.745791 2.435814 5.551630 5.912352 16 H 4.843214 5.384047 3.513238 4.943097 5.916221 17 C 3.801530 5.380546 4.662526 2.745317 4.678490 18 H 4.448842 5.931013 5.017032 3.424286 5.334280 19 H 4.059182 5.907693 5.553583 2.449024 4.747993 11 12 13 14 15 11 S 0.000000 12 O 1.680855 0.000000 13 O 1.457830 2.631108 0.000000 14 C 1.846245 2.670335 2.646427 0.000000 15 H 2.451333 3.655401 2.932725 1.102657 0.000000 16 H 2.446704 2.877958 3.576459 1.103131 1.766613 17 C 2.736951 1.438651 3.561503 2.827066 3.923738 18 H 3.200615 2.050383 4.304026 2.957882 4.032396 19 H 3.556359 2.004683 4.201938 3.907805 4.994449 16 17 18 19 16 H 0.000000 17 C 2.860220 0.000000 18 H 2.563050 1.108380 0.000000 19 H 3.959971 1.108605 1.807450 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8853017 0.8297418 0.6884885 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8609504378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000569 -0.000117 -0.000171 Rot= 1.000000 0.000216 0.000072 -0.000038 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.754049865453E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.62D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.88D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.77D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000794860 0.000196092 0.000923207 2 6 0.000481323 0.000024245 0.000236015 3 6 0.000115964 -0.000302446 -0.000544167 4 6 -0.000101369 -0.000392862 -0.000860700 5 6 0.000143637 -0.000320489 -0.000451943 6 6 0.000574940 0.000104550 0.000559376 7 1 0.000077204 0.000060603 0.000151693 8 1 0.000048432 0.000011003 0.000039736 9 1 0.000000697 -0.000042277 -0.000064791 10 1 0.000055217 0.000026057 0.000096990 11 16 -0.000924559 -0.000091926 0.000759539 12 8 -0.000874268 0.000206212 0.001512474 13 8 -0.000711287 0.001299330 -0.000613096 14 6 0.000177529 -0.000450010 -0.000418331 15 1 0.000022407 -0.000042630 -0.000058840 16 1 0.000041717 -0.000063212 -0.000018876 17 6 0.000013727 -0.000141913 -0.000939618 18 1 0.000110309 0.000047080 -0.000180434 19 1 -0.000046479 -0.000127407 -0.000128235 ------------------------------------------------------------------- Cartesian Forces: Max 0.001512474 RMS 0.000471380 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 73 Maximum DWI gradient std dev = 0.020601428 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 8.23294 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.705336 -1.115287 -0.078260 2 6 0 1.507437 -1.404232 0.578562 3 6 0 0.518605 -0.416920 0.692796 4 6 0 0.738149 0.861789 0.139606 5 6 0 1.951131 1.148828 -0.496822 6 6 0 2.931870 0.160442 -0.607519 7 1 0 3.464696 -1.889135 -0.184573 8 1 0 1.334113 -2.399580 0.982762 9 1 0 2.124549 2.136039 -0.922878 10 1 0 3.868315 0.378891 -1.117416 11 16 0 -2.035513 -0.290906 -0.032769 12 8 0 -1.629480 1.325907 -0.241800 13 8 0 -1.692645 -1.131028 -1.173829 14 6 0 -0.812019 -0.703407 1.285763 15 1 0 -0.932191 -1.755625 1.592991 16 1 0 -1.016296 -0.091675 2.180974 17 6 0 -0.369241 1.869983 0.187923 18 1 0 -0.530379 2.258274 1.213715 19 1 0 -0.214725 2.721631 -0.504980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396376 0.000000 3 C 2.421577 1.402008 0.000000 4 C 2.797520 2.432970 1.410432 0.000000 5 C 2.422857 2.805608 2.432877 1.399557 0.000000 6 C 1.399612 2.425696 2.801431 2.421259 1.396785 7 H 1.089390 2.156007 3.408320 3.886738 3.408459 8 H 2.157645 1.088180 2.163348 3.420909 3.893723 9 H 3.409077 3.894697 3.421558 2.162103 1.089120 10 H 2.159846 3.410222 3.889826 3.407527 2.157206 11 S 4.812206 3.763738 2.658165 3.008591 4.263979 12 O 4.977630 4.238739 2.919792 2.442650 3.594047 13 O 4.532411 3.658694 2.980581 3.406639 4.351229 14 C 3.794995 2.524117 1.484669 2.483251 3.774041 15 H 4.053975 2.665395 2.169629 3.428297 4.595293 16 H 4.472412 3.264929 2.162494 2.855583 4.185100 17 C 4.293682 3.794075 2.504614 1.498366 2.524493 18 H 4.849739 4.239112 2.920341 2.170955 3.211651 19 H 4.840536 4.600289 3.438451 2.186887 2.676698 6 7 8 9 10 6 C 0.000000 7 H 2.159525 0.000000 8 H 3.411090 2.482461 0.000000 9 H 2.157360 4.306171 4.982779 0.000000 10 H 1.088415 2.485366 4.307300 2.483170 0.000000 11 S 5.020851 5.729719 4.102705 4.897803 6.039891 12 O 4.722073 6.024151 4.915454 3.900374 5.647061 13 O 4.834743 5.305800 3.927005 5.030673 5.762579 14 C 4.283392 4.675268 2.752216 4.643703 5.371421 15 H 4.841954 4.744489 2.433760 5.551424 5.911627 16 H 4.840172 5.376427 3.505219 4.945858 5.912719 17 C 3.801656 5.382266 4.665013 2.742928 4.678050 18 H 4.439027 5.925946 5.022477 3.410076 5.321162 19 H 4.058481 5.907619 5.553295 2.447399 4.747076 11 12 13 14 15 11 S 0.000000 12 O 1.680072 0.000000 13 O 1.457869 2.628536 0.000000 14 C 1.845433 2.668296 2.647255 0.000000 15 H 2.450677 3.653561 2.936614 1.102721 0.000000 16 H 2.445231 2.873215 3.576647 1.103335 1.766785 17 C 2.737629 1.438361 3.551315 2.832603 3.928888 18 H 3.212083 2.048379 4.305648 2.975914 4.051752 19 H 3.551568 2.004705 4.180262 3.910807 4.996205 16 17 18 19 16 H 0.000000 17 C 2.870371 0.000000 18 H 2.587270 1.108596 0.000000 19 H 3.971342 1.108736 1.807831 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8917755 0.8265019 0.6862554 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7620063649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000560 -0.000127 -0.000187 Rot= 1.000000 0.000219 0.000070 -0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756552655004E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.04D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000714050 0.000195289 0.000842072 2 6 0.000450106 0.000042016 0.000250231 3 6 0.000116961 -0.000274218 -0.000471237 4 6 -0.000084933 -0.000354070 -0.000752298 5 6 0.000126830 -0.000291960 -0.000412323 6 6 0.000494925 0.000099355 0.000479796 7 1 0.000066632 0.000059500 0.000137694 8 1 0.000046008 0.000013351 0.000040932 9 1 -0.000000208 -0.000039614 -0.000059276 10 1 0.000046402 0.000023715 0.000081699 11 16 -0.000817775 -0.000062590 0.000633443 12 8 -0.000715745 0.000187651 0.001390152 13 8 -0.000716896 0.001150474 -0.000552109 14 6 0.000156645 -0.000432294 -0.000400219 15 1 0.000019839 -0.000040372 -0.000059217 16 1 0.000035364 -0.000062976 -0.000018470 17 6 0.000009482 -0.000128341 -0.000845335 18 1 0.000098408 0.000038933 -0.000175506 19 1 -0.000046096 -0.000123849 -0.000110026 ------------------------------------------------------------------- Cartesian Forces: Max 0.001390152 RMS 0.000423374 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023270487 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 8.49879 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.714786 -1.112605 -0.067196 2 6 0 1.513451 -1.403902 0.582186 3 6 0 0.519815 -0.420194 0.686786 4 6 0 0.737118 0.857115 0.129802 5 6 0 1.952318 1.145499 -0.502201 6 6 0 2.938639 0.161486 -0.601437 7 1 0 3.478817 -1.883112 -0.163669 8 1 0 1.341830 -2.398208 0.989688 9 1 0 2.123935 2.131238 -0.932452 10 1 0 3.877515 0.382132 -1.105882 11 16 0 -2.039577 -0.291041 -0.029550 12 8 0 -1.637417 1.327192 -0.228493 13 8 0 -1.699932 -1.120065 -1.179695 14 6 0 -0.809989 -0.709313 1.280403 15 1 0 -0.928918 -1.762876 1.583733 16 1 0 -1.011100 -0.101250 2.179074 17 6 0 -0.368049 1.868054 0.176779 18 1 0 -0.515146 2.269565 1.199816 19 1 0 -0.217635 2.710495 -0.528378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396336 0.000000 3 C 2.421945 1.402117 0.000000 4 C 2.798174 2.433010 1.410309 0.000000 5 C 2.422730 2.804985 2.432519 1.399751 0.000000 6 C 1.399583 2.425399 2.801532 2.421839 1.396767 7 H 1.089372 2.156063 3.408679 3.887401 3.408414 8 H 2.157496 1.088190 2.163330 3.420849 3.893108 9 H 3.408855 3.894103 3.421249 2.162184 1.089152 10 H 2.159872 3.410028 3.889928 3.408023 2.157208 11 S 4.824972 3.773154 2.660885 3.008935 4.268755 12 O 4.992024 4.247828 2.923140 2.446991 3.604737 13 O 4.552741 3.675679 2.983429 3.400475 4.350943 14 C 3.795089 2.523555 1.484705 2.484173 3.774697 15 H 4.052776 2.664043 2.169363 3.428403 4.594702 16 H 4.466631 3.258882 2.161562 2.859064 4.186342 17 C 4.295081 3.796062 2.506888 1.498532 2.523332 18 H 4.845292 4.241584 2.927311 2.169818 3.201369 19 H 4.840235 4.599812 3.438266 2.186269 2.675555 6 7 8 9 10 6 C 0.000000 7 H 2.159587 0.000000 8 H 3.410794 2.482392 0.000000 9 H 2.157136 4.306013 4.982188 0.000000 10 H 1.088411 2.485570 4.307135 2.482840 0.000000 11 S 5.031349 5.745029 4.112532 4.900766 6.051747 12 O 4.736903 6.040373 4.923259 3.910220 5.663694 13 O 4.846968 5.332354 3.948694 5.025342 5.776674 14 C 4.283903 4.675147 2.750855 4.644714 5.371992 15 H 4.841088 4.742995 2.431631 5.551147 5.910744 16 H 4.837428 5.368690 3.496704 4.949146 5.909582 17 C 3.801602 5.383821 4.667494 2.740374 4.677393 18 H 4.429124 5.920774 5.027984 3.395652 5.307930 19 H 4.057690 5.907453 5.552954 2.445765 4.746055 11 12 13 14 15 11 S 0.000000 12 O 1.679282 0.000000 13 O 1.457901 2.626358 0.000000 14 C 1.844672 2.666225 2.648168 0.000000 15 H 2.450010 3.651665 2.940103 1.102791 0.000000 16 H 2.443728 2.868640 3.576842 1.103538 1.766971 17 C 2.738296 1.438079 3.541579 2.838330 3.934177 18 H 3.223652 2.046369 4.307596 2.994519 4.071754 19 H 3.546480 2.004804 4.158678 3.913778 4.997798 16 17 18 19 16 H 0.000000 17 C 2.881121 0.000000 18 H 2.612600 1.108807 0.000000 19 H 3.983189 1.108863 1.808200 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8980876 0.8232720 0.6840380 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6605080032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000550 -0.000137 -0.000203 Rot= 1.000000 0.000220 0.000069 -0.000043 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758804882294E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.17D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.79D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.99D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000636817 0.000191217 0.000761526 2 6 0.000415028 0.000054336 0.000252967 3 6 0.000115199 -0.000248689 -0.000406446 4 6 -0.000071612 -0.000318092 -0.000654167 5 6 0.000112159 -0.000264667 -0.000371700 6 6 0.000424156 0.000094310 0.000411585 7 1 0.000056695 0.000057889 0.000123921 8 1 0.000042895 0.000014993 0.000040455 9 1 -0.000000808 -0.000036936 -0.000053529 10 1 0.000038797 0.000021609 0.000068802 11 16 -0.000720759 -0.000040557 0.000532909 12 8 -0.000576188 0.000168931 0.001262413 13 8 -0.000701593 0.001021696 -0.000491968 14 6 0.000137583 -0.000410950 -0.000376905 15 1 0.000017500 -0.000037428 -0.000058528 16 1 0.000030070 -0.000062103 -0.000018002 17 6 0.000002909 -0.000116396 -0.000759877 18 1 0.000086738 0.000031043 -0.000170467 19 1 -0.000045588 -0.000120207 -0.000092990 ------------------------------------------------------------------- Cartesian Forces: Max 0.001262413 RMS 0.000378885 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026290232 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26586 NET REACTION COORDINATE UP TO THIS POINT = 8.76465 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.724163 -1.109719 -0.056067 2 6 0 1.519632 -1.403382 0.586186 3 6 0 0.521110 -0.423461 0.681013 4 6 0 0.736172 0.852439 0.120282 5 6 0 1.953436 1.142178 -0.507576 6 6 0 2.945173 0.162603 -0.595626 7 1 0 3.492795 -1.876782 -0.142741 8 1 0 1.349865 -2.396559 0.997236 9 1 0 2.123175 2.126407 -0.942093 10 1 0 3.886229 0.385387 -1.095036 11 16 0 -2.043578 -0.291086 -0.026483 12 8 0 -1.644810 1.328406 -0.215097 13 8 0 -1.707795 -1.109223 -1.185557 14 6 0 -0.808003 -0.715545 1.274808 15 1 0 -0.925684 -1.770597 1.573693 16 1 0 -1.006202 -0.111615 2.177156 17 6 0 -0.366815 1.866065 0.165589 18 1 0 -0.500005 2.281014 1.185388 19 1 0 -0.220698 2.698954 -0.551907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396288 0.000000 3 C 2.422329 1.402243 0.000000 4 C 2.798798 2.433025 1.410174 0.000000 5 C 2.422586 2.804350 2.432186 1.399960 0.000000 6 C 1.399561 2.425109 2.801671 2.422413 1.396733 7 H 1.089355 2.156110 3.409051 3.888033 3.408350 8 H 2.157335 1.088201 2.163319 3.420768 3.892482 9 H 3.408627 3.893496 3.420952 2.162270 1.089184 10 H 2.159907 3.409836 3.890066 3.408519 2.157205 11 S 4.837601 3.782729 2.663775 3.009352 4.273385 12 O 5.005763 4.256574 2.926305 2.451142 3.614913 13 O 4.573620 3.693493 2.987034 3.395042 4.351216 14 C 3.795102 2.522937 1.484738 2.485152 3.775391 15 H 4.051451 2.662628 2.169071 3.428482 4.594048 16 H 4.460842 3.252642 2.160641 2.862865 4.187987 17 C 4.296342 3.798008 2.509182 1.498689 2.522048 18 H 4.840820 4.244144 2.934494 2.168735 3.190995 19 H 4.839840 4.599257 3.438000 2.185647 2.674392 6 7 8 9 10 6 C 0.000000 7 H 2.159649 0.000000 8 H 3.410502 2.482310 0.000000 9 H 2.156907 4.305850 4.981589 0.000000 10 H 1.088407 2.485772 4.306967 2.482520 0.000000 11 S 5.041567 5.760154 4.122678 4.903514 6.063171 12 O 4.750983 6.055861 4.930841 3.919571 5.679434 13 O 4.859596 5.359361 3.971285 5.020449 5.790955 14 C 4.284390 4.674910 2.749409 4.645767 5.372526 15 H 4.840118 4.741348 2.429456 5.550799 5.909729 16 H 4.834963 5.360849 3.487725 4.952924 5.906787 17 C 3.801380 5.385216 4.669966 2.737661 4.676534 18 H 4.419155 5.915543 5.033598 3.380999 5.294600 19 H 4.056812 5.907182 5.552545 2.444135 4.744938 11 12 13 14 15 11 S 0.000000 12 O 1.678496 0.000000 13 O 1.457927 2.624461 0.000000 14 C 1.843955 2.664170 2.649152 0.000000 15 H 2.449327 3.649758 2.943225 1.102868 0.000000 16 H 2.442209 2.864325 3.577051 1.103741 1.767165 17 C 2.738928 1.437800 3.532161 2.844243 3.939594 18 H 3.235267 2.044358 4.309739 3.013673 4.092376 19 H 3.541087 2.004977 4.137049 3.916710 4.999207 16 17 18 19 16 H 0.000000 17 C 2.892478 0.000000 18 H 2.639036 1.109015 0.000000 19 H 3.995510 1.108989 1.808558 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9042638 0.8200648 0.6818430 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5574961023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000538 -0.000148 -0.000220 Rot= 1.000000 0.000222 0.000068 -0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760822317141E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000563086 0.000183963 0.000682327 2 6 0.000376958 0.000062186 0.000246258 3 6 0.000111127 -0.000224915 -0.000349255 4 6 -0.000060578 -0.000284040 -0.000565808 5 6 0.000099949 -0.000238407 -0.000330572 6 6 0.000361856 0.000089156 0.000353483 7 1 0.000047376 0.000055731 0.000110488 8 1 0.000039218 0.000016005 0.000038645 9 1 -0.000001051 -0.000034208 -0.000047634 10 1 0.000032246 0.000019667 0.000058033 11 16 -0.000631892 -0.000025293 0.000450999 12 8 -0.000454664 0.000151133 0.001135788 13 8 -0.000670126 0.000907695 -0.000433088 14 6 0.000120194 -0.000385924 -0.000349946 15 1 0.000015388 -0.000033845 -0.000056879 16 1 0.000025631 -0.000060512 -0.000017596 17 6 -0.000005179 -0.000105078 -0.000682529 18 1 0.000075552 0.000023465 -0.000165710 19 1 -0.000045091 -0.000116778 -0.000077003 ------------------------------------------------------------------- Cartesian Forces: Max 0.001135788 RMS 0.000337490 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029842283 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 9.03051 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.733436 -1.106651 -0.044919 2 6 0 1.525924 -1.402699 0.590481 3 6 0 0.522469 -0.426719 0.675454 4 6 0 0.735301 0.847767 0.111035 5 6 0 1.954507 1.138880 -0.512901 6 6 0 2.951495 0.163794 -0.590034 7 1 0 3.506580 -1.870182 -0.121875 8 1 0 1.358122 -2.394672 1.005259 9 1 0 2.122315 2.121569 -0.951712 10 1 0 3.894521 0.388670 -1.084763 11 16 0 -2.047517 -0.291059 -0.023527 12 8 0 -1.651683 1.329540 -0.201652 13 8 0 -1.716129 -1.098458 -1.191393 14 6 0 -0.806062 -0.722072 1.269016 15 1 0 -0.922487 -1.778743 1.562939 16 1 0 -1.001562 -0.122720 2.175242 17 6 0 -0.365560 1.864010 0.154297 18 1 0 -0.484985 2.292662 1.170349 19 1 0 -0.223939 2.686961 -0.575653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396232 0.000000 3 C 2.422729 1.402384 0.000000 4 C 2.799395 2.433014 1.410029 0.000000 5 C 2.422425 2.803704 2.431875 1.400181 0.000000 6 C 1.399546 2.424824 2.801844 2.422981 1.396684 7 H 1.089337 2.156151 3.409434 3.888636 3.408267 8 H 2.157165 1.088213 2.163314 3.420666 3.891847 9 H 3.408393 3.892880 3.420665 2.162362 1.089217 10 H 2.159949 3.409648 3.890239 3.409014 2.157196 11 S 4.850067 3.792391 2.666797 3.009835 4.277898 12 O 5.018850 4.264949 2.929283 2.455111 3.624615 13 O 4.594899 3.711947 2.991267 3.390224 4.351965 14 C 3.795045 2.522265 1.484771 2.486185 3.776124 15 H 4.050023 2.661166 2.168755 3.428534 4.593335 16 H 4.455047 3.246229 2.159734 2.866965 4.189999 17 C 4.297475 3.799916 2.511502 1.498838 2.520650 18 H 4.836366 4.246845 2.941924 2.167709 3.180513 19 H 4.839342 4.598610 3.437644 2.185020 2.673222 6 7 8 9 10 6 C 0.000000 7 H 2.159711 0.000000 8 H 3.410212 2.482215 0.000000 9 H 2.156672 4.305682 4.980980 0.000000 10 H 1.088404 2.485974 4.306797 2.482208 0.000000 11 S 5.051529 5.775058 4.133034 4.906099 6.074214 12 O 4.764352 6.070606 4.938149 3.928481 5.694339 13 O 4.872538 5.386661 3.994555 5.015942 5.805370 14 C 4.284864 4.674571 2.747881 4.646862 5.373035 15 H 4.839058 4.739578 2.427253 5.550381 5.908602 16 H 4.832753 5.352917 3.478324 4.957145 5.904302 17 C 3.801003 5.386459 4.672429 2.734797 4.675488 18 H 4.409129 5.910305 5.039385 3.366070 5.281173 19 H 4.055855 5.906796 5.552044 2.442539 4.743738 11 12 13 14 15 11 S 0.000000 12 O 1.677723 0.000000 13 O 1.457951 2.622769 0.000000 14 C 1.843272 2.662152 2.650189 0.000000 15 H 2.448626 3.647866 2.946014 1.102950 0.000000 16 H 2.440685 2.860304 3.577275 1.103942 1.767364 17 C 2.739512 1.437522 3.522944 2.850345 3.945135 18 H 3.246915 2.042345 4.311987 3.033389 4.113620 19 H 3.535376 2.005223 4.115235 3.919589 5.000405 16 17 18 19 16 H 0.000000 17 C 2.904448 0.000000 18 H 2.666596 1.109219 0.000000 19 H 4.008295 1.109113 1.808906 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9103266 0.8168921 0.6796753 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4538631716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000527 -0.000158 -0.000237 Rot= 1.000000 0.000223 0.000067 -0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762619529174E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000492917 0.000173762 0.000605248 2 6 0.000336935 0.000066347 0.000232054 3 6 0.000105128 -0.000202339 -0.000299040 4 6 -0.000051343 -0.000251440 -0.000486570 5 6 0.000090136 -0.000213103 -0.000289527 6 6 0.000307162 0.000083855 0.000304175 7 1 0.000038691 0.000053033 0.000097506 8 1 0.000035125 0.000016449 0.000035818 9 1 -0.000000949 -0.000031410 -0.000041690 10 1 0.000026599 0.000017852 0.000049108 11 16 -0.000550147 -0.000015749 0.000382718 12 8 -0.000349528 0.000135038 0.001014607 13 8 -0.000626336 0.000804784 -0.000375947 14 6 0.000104321 -0.000357643 -0.000320601 15 1 0.000013484 -0.000029740 -0.000054405 16 1 0.000021887 -0.000058215 -0.000017305 17 6 -0.000014331 -0.000093766 -0.000612650 18 1 0.000064982 0.000016154 -0.000161644 19 1 -0.000044734 -0.000113870 -0.000061854 ------------------------------------------------------------------- Cartesian Forces: Max 0.001014607 RMS 0.000298927 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034202838 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 9.29638 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.742571 -1.103429 -0.033801 2 6 0 1.532267 -1.401877 0.594988 3 6 0 0.523874 -0.429963 0.670085 4 6 0 0.734497 0.843108 0.102046 5 6 0 1.955556 1.135618 -0.518123 6 6 0 2.957631 0.165060 -0.584607 7 1 0 3.520118 -1.863363 -0.101158 8 1 0 1.366497 -2.392591 1.013608 9 1 0 2.121414 2.116753 -0.961215 10 1 0 3.902455 0.391992 -1.074941 11 16 0 -2.051394 -0.290977 -0.020648 12 8 0 -1.658071 1.330585 -0.188159 13 8 0 -1.724832 -1.087742 -1.197175 14 6 0 -0.804164 -0.728861 1.263059 15 1 0 -0.919322 -1.787257 1.551551 16 1 0 -0.997150 -0.134501 2.173345 17 6 0 -0.364306 1.861891 0.142832 18 1 0 -0.470091 2.304581 1.154586 19 1 0 -0.227392 2.674447 -0.599742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396167 0.000000 3 C 2.423145 1.402538 0.000000 4 C 2.799968 2.432979 1.409873 0.000000 5 C 2.422249 2.803047 2.431583 1.400413 0.000000 6 C 1.399537 2.424541 2.802049 2.423543 1.396623 7 H 1.089319 2.156186 3.409828 3.889211 3.408167 8 H 2.156985 1.088226 2.163315 3.420544 3.891202 9 H 3.408153 3.892251 3.420385 2.162460 1.089250 10 H 2.159997 3.409460 3.890442 3.409510 2.157183 11 S 4.862340 3.802069 2.669912 3.010381 4.282324 12 O 5.031293 4.272930 2.932064 2.458910 3.633895 13 O 4.616425 3.730848 2.995999 3.385920 4.353125 14 C 3.794928 2.521543 1.484804 2.487271 3.776897 15 H 4.048509 2.659665 2.168419 3.428557 4.592567 16 H 4.449250 3.239661 2.158843 2.871342 4.192336 17 C 4.298489 3.801792 2.513853 1.498983 2.519146 18 H 4.831977 4.249756 2.949651 2.166744 3.169889 19 H 4.838731 4.597847 3.437183 2.184385 2.672063 6 7 8 9 10 6 C 0.000000 7 H 2.159772 0.000000 8 H 3.409924 2.482110 0.000000 9 H 2.156431 4.305507 4.980362 0.000000 10 H 1.088402 2.486174 4.306625 2.481903 0.000000 11 S 5.061259 5.789700 4.143482 4.908579 6.084924 12 O 4.777062 6.084613 4.945129 3.937027 5.708484 13 O 4.885715 5.414088 4.018272 5.011793 5.819873 14 C 4.285332 4.674142 2.746269 4.648002 5.373530 15 H 4.837921 4.737707 2.425032 5.549897 5.907378 16 H 4.830769 5.344907 3.468543 4.961759 5.902091 17 C 3.800482 5.387560 4.674885 2.731790 4.674272 18 H 4.399048 5.905118 5.045430 3.350790 5.267632 19 H 4.054827 5.906279 5.551419 2.441019 4.742473 11 12 13 14 15 11 S 0.000000 12 O 1.676969 0.000000 13 O 1.457975 2.621235 0.000000 14 C 1.842614 2.660171 2.651260 0.000000 15 H 2.447907 3.645995 2.948501 1.103037 0.000000 16 H 2.439164 2.856571 3.577512 1.104141 1.767565 17 C 2.740042 1.437244 3.513828 2.856638 3.950800 18 H 3.258622 2.040326 4.314280 3.053710 4.135521 19 H 3.529316 2.005544 4.093082 3.922397 5.001363 16 17 18 19 16 H 0.000000 17 C 2.917029 0.000000 18 H 2.695326 1.109420 0.000000 19 H 4.021533 1.109237 1.809246 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9162944 0.8137660 0.6775384 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3504185840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000515 -0.000167 -0.000257 Rot= 1.000000 0.000224 0.000067 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764210429523E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000426532 0.000161013 0.000531053 2 6 0.000296057 0.000067472 0.000212250 3 6 0.000097593 -0.000180720 -0.000255100 4 6 -0.000043628 -0.000220068 -0.000415757 5 6 0.000082351 -0.000188780 -0.000249217 6 6 0.000259214 0.000078450 0.000262361 7 1 0.000030679 0.000049830 0.000085088 8 1 0.000030779 0.000016380 0.000032271 9 1 -0.000000564 -0.000028536 -0.000035816 10 1 0.000021721 0.000016147 0.000041750 11 16 -0.000474916 -0.000010728 0.000324670 12 8 -0.000258742 0.000121181 0.000901381 13 8 -0.000573489 0.000710700 -0.000321164 14 6 0.000089834 -0.000326828 -0.000289872 15 1 0.000011760 -0.000025265 -0.000051254 16 1 0.000018717 -0.000055285 -0.000017132 17 6 -0.000024330 -0.000082145 -0.000549610 18 1 0.000055062 0.000008969 -0.000158657 19 1 -0.000044632 -0.000111786 -0.000047246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000901381 RMS 0.000263063 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039706433 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26588 NET REACTION COORDINATE UP TO THIS POINT = 9.56226 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.751534 -1.100085 -0.022759 2 6 0 1.538598 -1.400942 0.599620 3 6 0 0.525302 -0.433186 0.664878 4 6 0 0.733754 0.838474 0.093297 5 6 0 1.956613 1.132412 -0.523189 6 6 0 2.963603 0.166404 -0.579289 7 1 0 3.533348 -1.856383 -0.080683 8 1 0 1.374883 -2.390361 1.022131 9 1 0 2.120536 2.111995 -0.970495 10 1 0 3.910093 0.395364 -1.065443 11 16 0 -2.055205 -0.290858 -0.017822 12 8 0 -1.664013 1.331536 -0.174596 13 8 0 -1.733797 -1.077056 -1.202877 14 6 0 -0.802311 -0.735873 1.256968 15 1 0 -0.916184 -1.796081 1.539609 16 1 0 -0.992936 -0.146883 2.171471 17 6 0 -0.363071 1.859710 0.131110 18 1 0 -0.455316 2.316878 1.137959 19 1 0 -0.231103 2.661320 -0.624332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396096 0.000000 3 C 2.423574 1.402705 0.000000 4 C 2.800520 2.432924 1.409707 0.000000 5 C 2.422060 2.802378 2.431307 1.400657 0.000000 6 C 1.399533 2.424260 2.802279 2.424102 1.396548 7 H 1.089300 2.156216 3.410234 3.889762 3.408049 8 H 2.156797 1.088240 2.163320 3.420402 3.890546 9 H 3.407905 3.891611 3.420111 2.162562 1.089282 10 H 2.160050 3.409272 3.890671 3.410008 2.157165 11 S 4.874383 3.811685 2.673079 3.010985 4.286698 12 O 5.043103 4.280487 2.934631 2.462553 3.642815 13 O 4.638039 3.749996 3.001101 3.382031 4.354636 14 C 3.794755 2.520770 1.484839 2.488412 3.777713 15 H 4.046920 2.658133 2.168068 3.428556 4.591751 16 H 4.443455 3.232962 2.157970 2.875968 4.194952 17 C 4.299399 3.803643 2.516244 1.499126 2.517540 18 H 4.827711 4.252963 2.957747 2.165846 3.159078 19 H 4.837994 4.596942 3.436593 2.183738 2.670935 6 7 8 9 10 6 C 0.000000 7 H 2.159834 0.000000 8 H 3.409636 2.481996 0.000000 9 H 2.156184 4.305325 4.979735 0.000000 10 H 1.088399 2.486373 4.306450 2.481602 0.000000 11 S 5.070776 5.804029 4.153904 4.911019 6.095342 12 O 4.789169 6.097886 4.951723 3.945299 5.721948 13 O 4.899043 5.441461 4.042193 5.007987 5.834416 14 C 4.285796 4.673628 2.744568 4.649191 5.374016 15 H 4.836716 4.735749 2.422796 5.549356 5.906071 16 H 4.828977 5.336837 3.458431 4.966707 5.900113 17 C 3.799831 5.388533 4.677339 2.728642 4.672899 18 H 4.388905 5.900054 5.051846 3.335052 5.253951 19 H 4.053737 5.905615 5.550631 2.439630 4.741165 11 12 13 14 15 11 S 0.000000 12 O 1.676238 0.000000 13 O 1.458001 2.619838 0.000000 14 C 1.841975 2.658211 2.652341 0.000000 15 H 2.447174 3.644138 2.950716 1.103129 0.000000 16 H 2.437652 2.853085 3.577754 1.104337 1.767766 17 C 2.740518 1.436966 3.504712 2.863134 3.956591 18 H 3.270437 2.038295 4.316575 3.074713 4.158144 19 H 3.522862 2.005946 4.070413 3.925110 5.002040 16 17 18 19 16 H 0.000000 17 C 2.930224 0.000000 18 H 2.725307 1.109620 0.000000 19 H 4.035207 1.109363 1.809580 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9221825 0.8106992 0.6754361 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2479500949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000502 -0.000175 -0.000279 Rot= 1.000000 0.000226 0.000066 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765608752395E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.61D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000364295 0.000146265 0.000460488 2 6 0.000255426 0.000066155 0.000188710 3 6 0.000088932 -0.000160062 -0.000216713 4 6 -0.000037250 -0.000189859 -0.000352712 5 6 0.000076019 -0.000165535 -0.000210332 6 6 0.000217228 0.000072979 0.000226802 7 1 0.000023405 0.000046183 0.000073349 8 1 0.000026352 0.000015855 0.000028290 9 1 0.000000014 -0.000025600 -0.000030138 10 1 0.000017490 0.000014547 0.000035695 11 16 -0.000405882 -0.000009070 0.000274606 12 8 -0.000180128 0.000109899 0.000797286 13 8 -0.000514524 0.000624312 -0.000269457 14 6 0.000076647 -0.000294381 -0.000258586 15 1 0.000010192 -0.000020593 -0.000047582 16 1 0.000016021 -0.000051836 -0.000017050 17 6 -0.000035115 -0.000070136 -0.000492743 18 1 0.000045758 0.000001688 -0.000157105 19 1 -0.000044880 -0.000110812 -0.000032809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000797286 RMS 0.000229886 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000061 at pt 48 Maximum DWI gradient std dev = 0.046941259 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26588 NET REACTION COORDINATE UP TO THIS POINT = 9.82814 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.760282 -1.096657 -0.011846 2 6 0 1.544855 -1.399920 0.604294 3 6 0 0.526730 -0.436374 0.659809 4 6 0 0.733065 0.833880 0.084776 5 6 0 1.957707 1.129284 -0.528039 6 6 0 2.969431 0.167823 -0.574022 7 1 0 3.546205 -1.849310 -0.060548 8 1 0 1.383173 -2.388027 1.030678 9 1 0 2.119748 2.107334 -0.979443 10 1 0 3.917490 0.398794 -1.056147 11 16 0 -2.058947 -0.290720 -0.015027 12 8 0 -1.669546 1.332390 -0.160918 13 8 0 -1.742912 -1.066390 -1.208475 14 6 0 -0.800506 -0.743067 1.250777 15 1 0 -0.913068 -1.805151 1.527207 16 1 0 -0.988895 -0.159780 2.169622 17 6 0 -0.361878 1.857469 0.119038 18 1 0 -0.440647 2.329679 1.120293 19 1 0 -0.235130 2.647461 -0.649610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396016 0.000000 3 C 2.424015 1.402883 0.000000 4 C 2.801056 2.432851 1.409532 0.000000 5 C 2.421858 2.801695 2.431041 1.400911 0.000000 6 C 1.399534 2.423978 2.802531 2.424660 1.396462 7 H 1.089281 2.156240 3.410650 3.890293 3.407916 8 H 2.156600 1.088255 2.163329 3.420242 3.889880 9 H 3.407651 3.890958 3.419840 2.162669 1.089314 10 H 2.160109 3.409082 3.890921 3.410508 2.157143 11 S 4.886155 3.821160 2.676255 3.011647 4.291049 12 O 5.054292 4.287592 2.936962 2.466054 3.651437 13 O 4.659570 3.769188 3.006439 3.378459 4.356438 14 C 3.794529 2.519943 1.484877 2.489610 3.778574 15 H 4.045263 2.656570 2.167706 3.428534 4.590892 16 H 4.437665 3.226156 2.157118 2.880814 4.197800 17 C 4.300218 3.805481 2.518684 1.499270 2.515837 18 H 4.823636 4.256569 2.966296 2.165020 3.148023 19 H 4.837112 4.595858 3.435847 2.183072 2.669864 6 7 8 9 10 6 C 0.000000 7 H 2.159896 0.000000 8 H 3.409347 2.481874 0.000000 9 H 2.155929 4.305134 4.979097 0.000000 10 H 1.088397 2.486572 4.306272 2.481304 0.000000 11 S 5.080091 5.817989 4.164179 4.913477 6.105502 12 O 4.800727 6.110429 4.957873 3.953387 5.734807 13 O 4.912432 5.468588 4.066071 5.004510 5.848941 14 C 4.286261 4.673033 2.742770 4.650436 5.374498 15 H 4.835452 4.733713 2.420539 5.548766 5.904692 16 H 4.827344 5.328724 3.448041 4.971930 5.898323 17 C 3.799060 5.389394 4.679800 2.725356 4.671380 18 H 4.378693 5.895195 5.058765 3.318727 5.240092 19 H 4.052595 5.904781 5.549632 2.438438 4.739834 11 12 13 14 15 11 S 0.000000 12 O 1.675531 0.000000 13 O 1.458032 2.618569 0.000000 14 C 1.841345 2.656245 2.653410 0.000000 15 H 2.446430 3.642278 2.952687 1.103225 0.000000 16 H 2.436155 2.849786 3.577991 1.104532 1.767963 17 C 2.740936 1.436690 3.495496 2.869846 3.962516 18 H 3.282429 2.036242 4.318835 3.096497 4.181577 19 H 3.515951 2.006435 4.047027 3.927697 5.002388 16 17 18 19 16 H 0.000000 17 C 2.944035 0.000000 18 H 2.756643 1.109819 0.000000 19 H 4.049301 1.109492 1.809911 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9280025 0.8077057 0.6733729 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1472791260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000489 -0.000182 -0.000304 Rot= 1.000000 0.000230 0.000066 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766828501327E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000306618 0.000130099 0.000394385 2 6 0.000216255 0.000062928 0.000163203 3 6 0.000079509 -0.000140384 -0.000183203 4 6 -0.000032162 -0.000160938 -0.000296797 5 6 0.000070623 -0.000143572 -0.000173642 6 6 0.000180480 0.000067592 0.000196325 7 1 0.000016945 0.000042177 0.000062405 8 1 0.000022016 0.000014943 0.000024139 9 1 0.000000684 -0.000022637 -0.000024786 10 1 0.000013800 0.000013048 0.000030695 11 16 -0.000342969 -0.000009728 0.000231113 12 8 -0.000111574 0.000101448 0.000702615 13 8 -0.000452201 0.000545230 -0.000221638 14 6 0.000064714 -0.000261308 -0.000227487 15 1 0.000008761 -0.000015904 -0.000043548 16 1 0.000013725 -0.000048004 -0.000017015 17 6 -0.000046658 -0.000057810 -0.000441353 18 1 0.000036989 -0.000005977 -0.000157298 19 1 -0.000045555 -0.000111204 -0.000018113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702615 RMS 0.000199493 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056599404 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26588 NET REACTION COORDINATE UP TO THIS POINT = 10.09401 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.768773 -1.093185 -0.001116 2 6 0 1.550972 -1.398840 0.608928 3 6 0 0.528135 -0.439513 0.654859 4 6 0 0.732423 0.829343 0.076474 5 6 0 1.958863 1.126256 -0.532613 6 6 0 2.975129 0.169318 -0.568757 7 1 0 3.558618 -1.842220 -0.040860 8 1 0 1.391261 -2.385640 1.039106 9 1 0 2.119113 2.102815 -0.987945 10 1 0 3.924692 0.402288 -1.046941 11 16 0 -2.062610 -0.290583 -0.012248 12 8 0 -1.674703 1.333145 -0.147073 13 8 0 -1.752054 -1.055730 -1.213945 14 6 0 -0.798752 -0.750400 1.244522 15 1 0 -0.909975 -1.814399 1.514440 16 1 0 -0.985009 -0.173102 2.167804 17 6 0 -0.360750 1.855170 0.106515 18 1 0 -0.426071 2.343123 1.101389 19 1 0 -0.239540 2.632729 -0.675775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395928 0.000000 3 C 2.424468 1.403073 0.000000 4 C 2.801581 2.432762 1.409347 0.000000 5 C 2.421644 2.801000 2.430783 1.401178 0.000000 6 C 1.399541 2.423692 2.802800 2.425219 1.396364 7 H 1.089260 2.156258 3.411075 3.890809 3.407769 8 H 2.156395 1.088272 2.163340 3.420065 3.889201 9 H 3.407390 3.890292 3.419569 2.162783 1.089346 10 H 2.160171 3.408886 3.891188 3.411014 2.157115 11 S 4.897606 3.830414 2.679397 3.012360 4.295399 12 O 5.064865 4.294213 2.939032 2.469422 3.659816 13 O 4.680836 3.788215 3.011879 3.375101 4.358461 14 C 3.794252 2.519059 1.484918 2.490867 3.779482 15 H 4.043544 2.654977 2.167338 3.428497 4.590001 16 H 4.431889 3.219274 2.156289 2.885850 4.200829 17 C 4.300965 3.807320 2.521184 1.499417 2.514042 18 H 4.819830 4.260693 2.975393 2.164276 3.136661 19 H 4.836067 4.594555 3.434906 2.182382 2.668882 6 7 8 9 10 6 C 0.000000 7 H 2.159959 0.000000 8 H 3.409058 2.481747 0.000000 9 H 2.155665 4.304933 4.978447 0.000000 10 H 1.088395 2.486770 4.306090 2.481005 0.000000 11 S 5.089206 5.831517 4.174186 4.916009 6.115426 12 O 4.811783 6.122244 4.963519 3.961376 5.747128 13 O 4.925776 5.495265 4.089661 5.001342 5.863373 14 C 4.286728 4.672360 2.740868 4.651739 5.374979 15 H 4.834137 4.731602 2.418252 5.548142 5.903252 16 H 4.825838 5.320591 3.437432 4.977361 5.896678 17 C 3.798181 5.390163 4.682279 2.721928 4.669726 18 H 4.368407 5.890635 5.066337 3.301670 5.226021 19 H 4.051412 5.903752 5.548365 2.437520 4.738507 11 12 13 14 15 11 S 0.000000 12 O 1.674855 0.000000 13 O 1.458070 2.617427 0.000000 14 C 1.840717 2.654239 2.654443 0.000000 15 H 2.445682 3.640394 2.954448 1.103323 0.000000 16 H 2.434678 2.846597 3.578214 1.104724 1.768154 17 C 2.741292 1.436415 3.486069 2.876786 3.968582 18 H 3.294670 2.034157 4.321019 3.119176 4.205920 19 H 3.508504 2.007022 4.022692 3.930116 5.002347 16 17 18 19 16 H 0.000000 17 C 2.958463 0.000000 18 H 2.789452 1.110018 0.000000 19 H 4.063786 1.109625 1.810242 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9337617 0.8048007 0.6713552 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0492976200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000475 -0.000188 -0.000332 Rot= 1.000000 0.000234 0.000066 -0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767884344555E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.52D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.16D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000254088 0.000113300 0.000333525 2 6 0.000179554 0.000058349 0.000137447 3 6 0.000069765 -0.000121935 -0.000153967 4 6 -0.000028265 -0.000133395 -0.000247585 5 6 0.000065509 -0.000123105 -0.000139884 6 6 0.000148451 0.000062253 0.000169935 7 1 0.000011381 0.000037920 0.000052383 8 1 0.000017934 0.000013730 0.000020065 9 1 0.000001343 -0.000019697 -0.000019889 10 1 0.000010568 0.000011646 0.000026530 11 16 -0.000286217 -0.000011796 0.000193187 12 8 -0.000051170 0.000095955 0.000617197 13 8 -0.000389226 0.000473586 -0.000178389 14 6 0.000054018 -0.000228645 -0.000197316 15 1 0.000007449 -0.000011380 -0.000039322 16 1 0.000011767 -0.000043945 -0.000016980 17 6 -0.000058908 -0.000045315 -0.000394757 18 1 0.000028654 -0.000014358 -0.000159476 19 1 -0.000046694 -0.000113166 -0.000002705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617197 RMS 0.000172089 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 63 Maximum DWI gradient std dev = 0.069697442 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 10.35989 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.776959 -1.089712 0.009372 2 6 0 1.556891 -1.397729 0.613448 3 6 0 0.529494 -0.442590 0.650015 4 6 0 0.731818 0.824883 0.068388 5 6 0 1.960100 1.123354 -0.536855 6 6 0 2.980699 0.170885 -0.563454 7 1 0 3.570515 -1.835194 -0.021730 8 1 0 1.399049 -2.383248 1.047283 9 1 0 2.118682 2.098484 -0.995892 10 1 0 3.931726 0.405850 -1.037731 11 16 0 -2.066183 -0.290463 -0.009472 12 8 0 -1.679512 1.333800 -0.133005 13 8 0 -1.761096 -1.045062 -1.219270 14 6 0 -0.797055 -0.757826 1.238243 15 1 0 -0.906905 -1.823758 1.501419 16 1 0 -0.981263 -0.186751 2.166022 17 6 0 -0.359718 1.852810 0.093442 18 1 0 -0.411591 2.357341 1.081034 19 1 0 -0.244410 2.616965 -0.703015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395832 0.000000 3 C 2.424931 1.403272 0.000000 4 C 2.802099 2.432661 1.409153 0.000000 5 C 2.421422 2.800291 2.430529 1.401456 0.000000 6 C 1.399552 2.423402 2.803082 2.425779 1.396255 7 H 1.089239 2.156271 3.411509 3.891315 3.407608 8 H 2.156183 1.088289 2.163354 3.419873 3.888512 9 H 3.407122 3.889613 3.419296 2.162902 1.089377 10 H 2.160237 3.408685 3.891468 3.411525 2.157081 11 S 4.908684 3.839367 2.682462 3.013116 4.299763 12 O 5.074821 4.300319 2.940814 2.472664 3.667990 13 O 4.701648 3.806871 3.017283 3.371850 4.360621 14 C 3.793922 2.518116 1.484964 2.492184 3.780438 15 H 4.041767 2.653354 2.166969 3.428453 4.589090 16 H 4.426139 3.212349 2.155486 2.891041 4.203990 17 C 4.301656 3.809173 2.523754 1.499571 2.512157 18 H 4.816377 4.265456 2.985136 2.163623 3.124933 19 H 4.834834 4.592987 3.433729 2.181660 2.668023 6 7 8 9 10 6 C 0.000000 7 H 2.160023 0.000000 8 H 3.408765 2.481615 0.000000 9 H 2.155392 4.304722 4.977786 0.000000 10 H 1.088393 2.486968 4.305903 2.480703 0.000000 11 S 5.098114 5.844545 4.183816 4.918657 6.125119 12 O 4.822367 6.133325 4.968607 3.969332 5.758959 13 O 4.938952 5.521276 4.112727 4.998446 5.877613 14 C 4.287195 4.671608 2.738856 4.653105 5.375460 15 H 4.832781 4.729419 2.415925 5.547497 5.901762 16 H 4.824426 5.312467 3.426669 4.982937 5.895140 17 C 3.797206 5.390859 4.684790 2.718358 4.667948 18 H 4.358046 5.886477 5.074716 3.283734 5.211707 19 H 4.050200 5.902501 5.546767 2.436966 4.737212 11 12 13 14 15 11 S 0.000000 12 O 1.674217 0.000000 13 O 1.458118 2.616411 0.000000 14 C 1.840084 2.652159 2.655419 0.000000 15 H 2.444936 3.638466 2.956037 1.103422 0.000000 16 H 2.433225 2.843440 3.578413 1.104914 1.768338 17 C 2.741575 1.436143 3.476311 2.883965 3.974791 18 H 3.307226 2.032031 4.323067 3.142859 4.231271 19 H 3.500427 2.007720 3.997161 3.932316 5.001845 16 17 18 19 16 H 0.000000 17 C 2.973502 0.000000 18 H 2.823850 1.110216 0.000000 19 H 4.078621 1.109763 1.810576 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9394629 0.8020011 0.6693921 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9549891226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000459 -0.000194 -0.000364 Rot= 1.000000 0.000240 0.000065 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768791904808E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=6.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207239 0.000096634 0.000278729 2 6 0.000146350 0.000052946 0.000112974 3 6 0.000060095 -0.000104902 -0.000128558 4 6 -0.000025555 -0.000107434 -0.000204723 5 6 0.000060277 -0.000104435 -0.000109810 6 6 0.000120730 0.000057063 0.000146831 7 1 0.000006787 0.000033540 0.000043405 8 1 0.000014249 0.000012320 0.000016276 9 1 0.000001897 -0.000016851 -0.000015563 10 1 0.000007736 0.000010333 0.000023018 11 16 -0.000235828 -0.000014433 0.000160171 12 8 0.000002654 0.000093447 0.000540647 13 8 -0.000328215 0.000409694 -0.000140334 14 6 0.000044571 -0.000197451 -0.000168812 15 1 0.000006256 -0.000007192 -0.000035075 16 1 0.000010097 -0.000039824 -0.000016904 17 6 -0.000071698 -0.000032872 -0.000352314 18 1 0.000020649 -0.000023767 -0.000163779 19 1 -0.000048291 -0.000116816 0.000013821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540647 RMS 0.000147968 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.087485967 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 10.62576 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.784795 -1.086281 0.019564 2 6 0 1.562557 -1.396613 0.617795 3 6 0 0.530784 -0.445590 0.645275 4 6 0 0.731240 0.820517 0.060523 5 6 0 1.961425 1.120599 -0.540714 6 6 0 2.986136 0.172517 -0.558085 7 1 0 3.581828 -1.828311 -0.003270 8 1 0 1.406457 -2.380895 1.055103 9 1 0 2.118489 2.094384 -1.003190 10 1 0 3.938605 0.409476 -1.028458 11 16 0 -2.069654 -0.290376 -0.006689 12 8 0 -1.683987 1.334354 -0.118667 13 8 0 -1.769907 -1.034368 -1.224438 14 6 0 -0.795422 -0.765301 1.231987 15 1 0 -0.903866 -1.833161 1.488253 16 1 0 -0.977651 -0.200624 2.164286 17 6 0 -0.358814 1.850378 0.079738 18 1 0 -0.397226 2.372436 1.059022 19 1 0 -0.249824 2.600006 -0.731477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395726 0.000000 3 C 2.425400 1.403480 0.000000 4 C 2.802614 2.432551 1.408951 0.000000 5 C 2.421192 2.799571 2.430278 1.401746 0.000000 6 C 1.399568 2.423106 2.803370 2.426343 1.396136 7 H 1.089216 2.156279 3.411949 3.891814 3.407437 8 H 2.155964 1.088309 2.163369 3.419670 3.887812 9 H 3.406849 3.888922 3.419022 2.163026 1.089408 10 H 2.160305 3.408476 3.891755 3.412041 2.157042 11 S 4.919332 3.847948 2.685411 3.013902 4.304141 12 O 5.084151 4.305881 2.942282 2.475774 3.675982 13 O 4.721815 3.824965 3.022527 3.368598 4.362820 14 C 3.793541 2.517113 1.485015 2.493560 3.781440 15 H 4.039938 2.651700 2.166607 3.428409 4.588169 16 H 4.420432 3.205415 2.154711 2.896352 4.207234 17 C 4.302310 3.811054 2.526398 1.499734 2.510189 18 H 4.813362 4.270968 2.995606 2.163074 3.112794 19 H 4.833393 4.591104 3.432267 2.180902 2.667332 6 7 8 9 10 6 C 0.000000 7 H 2.160089 0.000000 8 H 3.408471 2.481480 0.000000 9 H 2.155111 4.304502 4.977115 0.000000 10 H 1.088392 2.487166 4.305714 2.480398 0.000000 11 S 5.106792 5.857005 4.192973 4.921447 6.134573 12 O 4.832495 6.143661 4.973093 3.977292 5.770326 13 O 4.951822 5.546410 4.135061 4.995764 5.891536 14 C 4.287662 4.670778 2.736732 4.654534 5.375939 15 H 4.831393 4.727168 2.413550 5.546848 5.900235 16 H 4.823085 5.304387 3.415822 4.988592 5.893675 17 C 3.796147 5.391503 4.687343 2.714646 4.666059 18 H 4.347623 5.882824 5.084037 3.264791 5.197135 19 H 4.048977 5.901004 5.544773 2.436881 4.735986 11 12 13 14 15 11 S 0.000000 12 O 1.673627 0.000000 13 O 1.458179 2.615522 0.000000 14 C 1.839440 2.649974 2.656320 0.000000 15 H 2.444197 3.636473 2.957497 1.103521 0.000000 16 H 2.431801 2.840236 3.578582 1.105101 1.768514 17 C 2.741765 1.435872 3.466096 2.891380 3.981138 18 H 3.320139 2.029857 4.324899 3.167628 4.257695 19 H 3.491620 2.008541 3.970181 3.934229 5.000795 16 17 18 19 16 H 0.000000 17 C 2.989132 0.000000 18 H 2.859919 1.110413 0.000000 19 H 4.093740 1.109906 1.810913 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9451038 0.7993241 0.6674947 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8654071948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000441 -0.000199 -0.000399 Rot= 1.000000 0.000248 0.000065 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769567883839E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166622 0.000080908 0.000230731 2 6 0.000117427 0.000047239 0.000091028 3 6 0.000050864 -0.000089511 -0.000106660 4 6 -0.000023958 -0.000083323 -0.000168017 5 6 0.000054652 -0.000087810 -0.000084001 6 6 0.000097053 0.000052040 0.000126457 7 1 0.000003200 0.000029208 0.000035580 8 1 0.000011075 0.000010824 0.000012945 9 1 0.000002280 -0.000014190 -0.000011886 10 1 0.000005289 0.000009110 0.000020019 11 16 -0.000192134 -0.000017002 0.000131736 12 8 0.000051118 0.000093876 0.000472560 13 8 -0.000271616 0.000353878 -0.000107966 14 6 0.000036414 -0.000168725 -0.000142717 15 1 0.000005180 -0.000003496 -0.000030994 16 1 0.000008682 -0.000035804 -0.000016750 17 6 -0.000084764 -0.000020686 -0.000313652 18 1 0.000012891 -0.000034449 -0.000170140 19 1 -0.000050272 -0.000122090 0.000031727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472560 RMS 0.000127481 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.111295176 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26586 NET REACTION COORDINATE UP TO THIS POINT = 10.89162 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.792243 -1.082929 0.029408 2 6 0 1.567930 -1.395515 0.621929 3 6 0 0.531990 -0.448499 0.640649 4 6 0 0.730677 0.816261 0.052891 5 6 0 1.962833 1.118010 -0.544159 6 6 0 2.991423 0.174206 -0.552646 7 1 0 3.592505 -1.821642 0.014425 8 1 0 1.413426 -2.378616 1.062496 9 1 0 2.118544 2.090547 -1.009777 10 1 0 3.945318 0.413155 -1.019100 11 16 0 -2.073009 -0.290335 -0.003896 12 8 0 -1.688132 1.334811 -0.104032 13 8 0 -1.778363 -1.023627 -1.229446 14 6 0 -0.793863 -0.772781 1.225797 15 1 0 -0.900866 -1.842545 1.475053 16 1 0 -0.974172 -0.214624 2.162605 17 6 0 -0.358077 1.847856 0.065349 18 1 0 -0.383021 2.388452 1.035186 19 1 0 -0.255860 2.581706 -0.761232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395612 0.000000 3 C 2.425873 1.403695 0.000000 4 C 2.803127 2.432436 1.408742 0.000000 5 C 2.420957 2.798842 2.430027 1.402044 0.000000 6 C 1.399588 2.422804 2.803663 2.426908 1.396007 7 H 1.089193 2.156281 3.412393 3.892308 3.407257 8 H 2.155739 1.088329 2.163386 3.419457 3.887105 9 H 3.406571 3.888222 3.418745 2.163156 1.089438 10 H 2.160375 3.408260 3.892047 3.412561 2.156998 11 S 4.929502 3.856101 2.688210 3.014704 4.308520 12 O 5.092841 4.310875 2.943414 2.478742 3.683783 13 O 4.741167 3.842338 3.027500 3.365243 4.364948 14 C 3.793111 2.516052 1.485073 2.494992 3.782487 15 H 4.038064 2.650021 2.166257 3.428370 4.587251 16 H 4.414789 3.198510 2.153967 2.901746 4.210521 17 C 4.302941 3.812969 2.529117 1.499910 2.508146 18 H 4.810860 4.277312 3.006858 2.162641 3.100223 19 H 4.831727 4.588859 3.430469 2.180103 2.666856 6 7 8 9 10 6 C 0.000000 7 H 2.160156 0.000000 8 H 3.408175 2.481342 0.000000 9 H 2.154821 4.304274 4.976438 0.000000 10 H 1.088390 2.487362 4.305520 2.480088 0.000000 11 S 5.115212 5.868840 4.201588 4.924380 6.143761 12 O 4.842158 6.153239 4.976947 3.985260 5.781225 13 O 4.964244 5.570481 4.156502 4.993217 5.905008 14 C 4.288127 4.669877 2.734501 4.656024 5.376416 15 H 4.829985 4.724855 2.411125 5.546208 5.898685 16 H 4.821796 5.296387 3.404956 4.994269 5.892261 17 C 3.795019 5.392115 4.689946 2.710802 4.664076 18 H 4.337162 5.879766 5.094400 3.244757 5.182317 19 H 4.047766 5.899239 5.542318 2.437376 4.734871 11 12 13 14 15 11 S 0.000000 12 O 1.673099 0.000000 13 O 1.458254 2.614753 0.000000 14 C 1.838781 2.647661 2.657138 0.000000 15 H 2.443474 3.634403 2.958875 1.103617 0.000000 16 H 2.430412 2.836923 3.578717 1.105287 1.768679 17 C 2.741833 1.435601 3.455303 2.899015 3.987598 18 H 3.333415 2.027632 4.326410 3.193512 4.285205 19 H 3.481983 2.009493 3.941531 3.935774 4.999099 16 17 18 19 16 H 0.000000 17 C 3.005309 0.000000 18 H 2.897678 1.110608 0.000000 19 H 4.109046 1.110054 1.811253 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9506786 0.7967855 0.6656758 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7815879220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000420 -0.000205 -0.000436 Rot= 1.000000 0.000256 0.000065 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770229961302E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132627 0.000066867 0.000190042 2 6 0.000093262 0.000041704 0.000072485 3 6 0.000042409 -0.000076001 -0.000088086 4 6 -0.000023353 -0.000061346 -0.000137349 5 6 0.000048602 -0.000073423 -0.000062779 6 6 0.000077273 0.000047235 0.000108572 7 1 0.000000598 0.000025109 0.000028987 8 1 0.000008476 0.000009360 0.000010178 9 1 0.000002463 -0.000011802 -0.000008895 10 1 0.000003234 0.000007987 0.000017439 11 16 -0.000155257 -0.000019119 0.000107478 12 8 0.000094829 0.000096837 0.000412586 13 8 -0.000221655 0.000306532 -0.000081191 14 6 0.000029553 -0.000143318 -0.000119759 15 1 0.000004237 -0.000000396 -0.000027280 16 1 0.000007484 -0.000032048 -0.000016507 17 6 -0.000097639 -0.000009026 -0.000278691 18 1 0.000005341 -0.000046468 -0.000178220 19 1 -0.000052485 -0.000128684 0.000050989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412586 RMS 0.000110955 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000091 at pt 114 Maximum DWI gradient std dev = 0.142038836 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26586 NET REACTION COORDINATE UP TO THIS POINT = 11.15748 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.799278 -1.079681 0.038871 2 6 0 1.572988 -1.394446 0.625837 3 6 0 0.533099 -0.451311 0.636151 4 6 0 0.730120 0.812126 0.045506 5 6 0 1.964306 1.115598 -0.547177 6 6 0 2.996537 0.175940 -0.547148 7 1 0 3.602518 -1.815232 0.031295 8 1 0 1.419935 -2.376433 1.069439 9 1 0 2.118829 2.086995 -1.015631 10 1 0 3.951843 0.416872 -1.009674 11 16 0 -2.076237 -0.290346 -0.001094 12 8 0 -1.691936 1.335178 -0.089098 13 8 0 -1.786371 -1.012817 -1.234297 14 6 0 -0.792383 -0.780234 1.219712 15 1 0 -0.897919 -1.851861 1.461904 16 1 0 -0.970830 -0.228675 2.160991 17 6 0 -0.357543 1.845214 0.050267 18 1 0 -0.369045 2.405354 1.009425 19 1 0 -0.262580 2.561952 -0.792245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395490 0.000000 3 C 2.426347 1.403916 0.000000 4 C 2.803639 2.432318 1.408528 0.000000 5 C 2.420719 2.798109 2.429778 1.402350 0.000000 6 C 1.399612 2.422498 2.803955 2.427471 1.395871 7 H 1.089168 2.156278 3.412838 3.892799 3.407071 8 H 2.155510 1.088351 2.163403 3.419239 3.886395 9 H 3.406291 3.887517 3.418467 2.163289 1.089467 10 H 2.160445 3.408038 3.892338 3.413083 2.156948 11 S 4.939160 3.863797 2.690841 3.015503 4.312873 12 O 5.100875 4.315288 2.944200 2.481543 3.691363 13 O 4.759581 3.858891 3.032129 3.361702 4.366905 14 C 3.792636 2.514941 1.485139 2.496474 3.783571 15 H 4.036155 2.648323 2.165922 3.428340 4.586343 16 H 4.409232 3.191666 2.153255 2.907193 4.213819 17 C 4.303563 3.814921 2.531902 1.500101 2.506045 18 H 4.808920 4.284520 3.018896 2.162331 3.087233 19 H 4.829826 4.586213 3.428290 2.179260 2.666650 6 7 8 9 10 6 C 0.000000 7 H 2.160226 0.000000 8 H 3.407878 2.481201 0.000000 9 H 2.154525 4.304040 4.975757 0.000000 10 H 1.088388 2.487555 4.305325 2.479775 0.000000 11 S 5.123342 5.880016 4.209635 4.927435 6.152653 12 O 4.851332 6.162047 4.980162 3.993197 5.791631 13 O 4.976096 5.593364 4.176967 4.990715 5.917903 14 C 4.288587 4.668909 2.732177 4.657566 5.376887 15 H 4.828566 4.722490 2.408662 5.545587 5.897121 16 H 4.820553 5.288505 3.394130 4.999925 5.890888 17 C 3.793841 5.392708 4.692594 2.706846 4.662021 18 H 4.326701 5.877363 5.105834 3.223620 5.167291 19 H 4.046600 5.897198 5.539348 2.438565 4.733921 11 12 13 14 15 11 S 0.000000 12 O 1.672651 0.000000 13 O 1.458346 2.614092 0.000000 14 C 1.838108 2.645212 2.657869 0.000000 15 H 2.442770 3.632257 2.960209 1.103712 0.000000 16 H 2.429061 2.833466 3.578822 1.105471 1.768834 17 C 2.741745 1.435327 3.443834 2.906830 3.994131 18 H 3.347006 2.025356 4.327469 3.220466 4.313736 19 H 3.471437 2.010584 3.911051 3.936860 4.996657 16 17 18 19 16 H 0.000000 17 C 3.021968 0.000000 18 H 2.937066 1.110798 0.000000 19 H 4.124417 1.110207 1.811594 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9561804 0.7943963 0.6639470 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7044060052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000397 -0.000211 -0.000474 Rot= 1.000000 0.000266 0.000064 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770796439481E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.30D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105269 0.000055007 0.000156928 2 6 0.000074113 0.000036667 0.000057719 3 6 0.000034997 -0.000064481 -0.000072812 4 6 -0.000023671 -0.000041853 -0.000112515 5 6 0.000042528 -0.000061412 -0.000046159 6 6 0.000061264 0.000042931 0.000093177 7 1 -0.000001107 0.000021416 0.000023643 8 1 0.000006461 0.000008036 0.000007999 9 1 0.000002455 -0.000009753 -0.000006576 10 1 0.000001582 0.000006981 0.000015241 11 16 -0.000125372 -0.000020384 0.000087420 12 8 0.000133763 0.000101693 0.000360412 13 8 -0.000179940 0.000267609 -0.000059947 14 6 0.000024002 -0.000121931 -0.000100441 15 1 0.000003438 0.000002076 -0.000024026 16 1 0.000006513 -0.000028714 -0.000016225 17 6 -0.000109649 0.000001717 -0.000247655 18 1 -0.000001965 -0.000059595 -0.000187364 19 1 -0.000054682 -0.000136011 0.000071181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360412 RMS 0.000098541 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 19 Maximum DWI gradient std dev = 0.179440256 at pt 186 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26586 NET REACTION COORDINATE UP TO THIS POINT = 11.42334 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.805904 -1.076546 0.047946 2 6 0 1.577737 -1.393412 0.629531 3 6 0 0.534112 -0.454025 0.631795 4 6 0 0.729561 0.808116 0.038381 5 6 0 1.965820 1.113364 -0.549784 6 6 0 3.001460 0.177712 -0.541614 7 1 0 3.611882 -1.809097 0.047328 8 1 0 1.426001 -2.374352 1.075950 9 1 0 2.119307 2.083730 -1.020775 10 1 0 3.958154 0.420614 -1.000222 11 16 0 -2.079335 -0.290406 0.001716 12 8 0 -1.695374 1.335463 -0.073903 13 8 0 -1.793894 -1.001917 -1.238998 14 6 0 -0.790987 -0.787636 1.213754 15 1 0 -0.895035 -1.861080 1.448856 16 1 0 -0.967627 -0.242724 2.159449 17 6 0 -0.357241 1.842413 0.034532 18 1 0 -0.355384 2.423011 0.981728 19 1 0 -0.270023 2.540693 -0.824362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395363 0.000000 3 C 2.426819 1.404139 0.000000 4 C 2.804147 2.432198 1.408311 0.000000 5 C 2.420481 2.797377 2.429532 1.402658 0.000000 6 C 1.399639 2.422190 2.804245 2.428030 1.395730 7 H 1.089143 2.156270 3.413282 3.893284 3.406882 8 H 2.155278 1.088373 2.163422 3.419017 3.885689 9 H 3.406013 3.886814 3.418191 2.163422 1.089496 10 H 2.160516 3.407811 3.892626 3.413600 2.156894 11 S 4.948304 3.871040 2.693302 3.016288 4.317175 12 O 5.108242 4.319125 2.944637 2.484152 3.698666 13 O 4.777021 3.874605 3.036390 3.357937 4.368624 14 C 3.792123 2.513788 1.485213 2.497997 3.784686 15 H 4.034227 2.646622 2.165606 3.428317 4.585452 16 H 4.403775 3.184903 2.152578 2.912669 4.217111 17 C 4.304182 3.816900 2.534731 1.500308 2.503907 18 H 4.807556 4.292562 3.031666 2.162152 3.073873 19 H 4.827698 4.583143 3.425691 2.178375 2.666769 6 7 8 9 10 6 C 0.000000 7 H 2.160296 0.000000 8 H 3.407582 2.481058 0.000000 9 H 2.154227 4.303804 4.975080 0.000000 10 H 1.088386 2.487746 4.305128 2.479463 0.000000 11 S 5.131162 5.890539 4.217131 4.930578 6.161226 12 O 4.859979 6.170083 4.982758 4.001032 5.801499 13 O 4.987313 5.615032 4.196461 4.988184 5.930149 14 C 4.289041 4.667889 2.729779 4.659149 5.377350 15 H 4.827144 4.720094 2.406183 5.544985 5.895554 16 H 4.819353 5.280765 3.383380 5.005534 5.889555 17 C 3.792631 5.393295 4.695275 2.702812 4.659920 18 H 4.316289 5.875632 5.118292 3.201441 5.152119 19 H 4.045520 5.894888 5.535824 2.440552 4.733196 11 12 13 14 15 11 S 0.000000 12 O 1.672303 0.000000 13 O 1.458456 2.613523 0.000000 14 C 1.837421 2.642637 2.658520 0.000000 15 H 2.442089 3.630045 2.961531 1.103802 0.000000 16 H 2.427752 2.829868 3.578901 1.105654 1.768979 17 C 2.741460 1.435046 3.431628 2.914766 4.000674 18 H 3.360813 2.023040 4.327941 3.248360 4.343140 19 H 3.459932 2.011813 3.878684 3.937396 4.993371 16 17 18 19 16 H 0.000000 17 C 3.039020 0.000000 18 H 2.977921 1.110981 0.000000 19 H 4.139708 1.110360 1.811931 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9616064 0.7921593 0.6623156 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6343626386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000371 -0.000219 -0.000510 Rot= 1.000000 0.000275 0.000064 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771285667478E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.05D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084360 0.000045695 0.000131108 2 6 0.000059596 0.000032406 0.000046628 3 6 0.000028843 -0.000055181 -0.000060716 4 6 -0.000024549 -0.000025070 -0.000093363 5 6 0.000036728 -0.000051666 -0.000033648 6 6 0.000048931 0.000039180 0.000080507 7 1 -0.000002081 0.000018278 0.000019498 8 1 0.000004985 0.000006919 0.000006375 9 1 0.000002310 -0.000008078 -0.000004848 10 1 0.000000347 0.000006126 0.000013422 11 16 -0.000102238 -0.000020848 0.000071517 12 8 0.000167529 0.000107517 0.000315817 13 8 -0.000147356 0.000236935 -0.000043579 14 6 0.000019692 -0.000104876 -0.000085067 15 1 0.000002797 0.000003956 -0.000021370 16 1 0.000005756 -0.000025925 -0.000015960 17 6 -0.000120138 0.000011177 -0.000221166 18 1 -0.000008933 -0.000073315 -0.000196605 19 1 -0.000056578 -0.000143230 0.000091450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315817 RMS 0.000090051 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000133 at pt 23 Maximum DWI gradient std dev = 0.221370558 at pt 276 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26586 NET REACTION COORDINATE UP TO THIS POINT = 11.68919 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.812147 -1.073514 0.056652 2 6 0 1.582204 -1.392412 0.633035 3 6 0 0.535038 -0.456651 0.627586 4 6 0 0.729001 0.804225 0.031516 5 6 0 1.967352 1.111307 -0.552008 6 6 0 3.006189 0.179523 -0.536068 7 1 0 3.620650 -1.803218 0.062569 8 1 0 1.431675 -2.372367 1.082075 9 1 0 2.119930 2.080746 -1.025260 10 1 0 3.964237 0.424381 -0.990787 11 16 0 -2.082312 -0.290505 0.004534 12 8 0 -1.698411 1.335677 -0.058519 13 8 0 -1.800964 -0.990920 -1.243556 14 6 0 -0.789671 -0.794984 1.207919 15 1 0 -0.892222 -1.870194 1.435911 16 1 0 -0.964552 -0.256763 2.157974 17 6 0 -0.357189 1.839411 0.018223 18 1 0 -0.342133 2.441216 0.952173 19 1 0 -0.278193 2.517936 -0.857333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395232 0.000000 3 C 2.427284 1.404363 0.000000 4 C 2.804645 2.432077 1.408094 0.000000 5 C 2.420245 2.796654 2.429291 1.402966 0.000000 6 C 1.399668 2.421883 2.804531 2.428578 1.395585 7 H 1.089118 2.156259 3.413720 3.893758 3.406692 8 H 2.155044 1.088396 2.163442 3.418795 3.884991 9 H 3.405739 3.886119 3.417919 2.163554 1.089523 10 H 2.160585 3.407582 3.892911 3.414109 2.156837 11 S 4.956970 3.877872 2.695611 3.017058 4.321410 12 O 5.114940 4.322402 2.944738 2.486539 3.705630 13 O 4.793554 3.889552 3.040316 3.353964 4.370103 14 C 3.791581 2.512609 1.485298 2.499551 3.785824 15 H 4.032295 2.644933 2.165309 3.428295 4.584576 16 H 4.398420 3.178224 2.151933 2.918157 4.220389 17 C 4.304800 3.818890 2.537577 1.500532 2.501757 18 H 4.806741 4.301352 3.045065 2.162100 3.060218 19 H 4.825359 4.579640 3.422645 2.177452 2.667265 6 7 8 9 10 6 C 0.000000 7 H 2.160367 0.000000 8 H 3.407290 2.480914 0.000000 9 H 2.153930 4.303569 4.974412 0.000000 10 H 1.088385 2.487932 4.304931 2.479154 0.000000 11 S 5.138679 5.900461 4.224139 4.933775 6.169480 12 O 4.868060 6.177357 4.984775 4.008671 5.810781 13 O 4.997919 5.635573 4.215081 4.985599 5.941760 14 C 4.289488 4.666828 2.727333 4.660761 5.377806 15 H 4.825728 4.717687 2.403721 5.544398 5.893991 16 H 4.818194 5.273170 3.372720 5.011084 5.888262 17 C 3.791409 5.393877 4.697966 2.698743 4.657804 18 H 4.305970 5.874543 5.131651 3.178354 5.136880 19 H 4.044571 5.892331 5.531728 2.443425 4.732758 11 12 13 14 15 11 S 0.000000 12 O 1.672072 0.000000 13 O 1.458584 2.613022 0.000000 14 C 1.836725 2.639961 2.659104 0.000000 15 H 2.441429 3.627792 2.962849 1.103890 0.000000 16 H 2.426485 2.826174 3.578963 1.105835 1.769115 17 C 2.740945 1.434753 3.418677 2.922748 4.007153 18 H 3.374691 2.020695 4.327698 3.276993 4.373197 19 H 3.447462 2.013171 3.844486 3.937298 4.989157 16 17 18 19 16 H 0.000000 17 C 3.056366 0.000000 18 H 3.020008 1.111152 0.000000 19 H 4.154771 1.110511 1.812260 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9669624 0.7900663 0.6607805 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5714272416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000346 -0.000229 -0.000542 Rot= 1.000000 0.000284 0.000063 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771715356428E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069209 0.000038879 0.000111994 2 6 0.000049201 0.000029008 0.000038692 3 6 0.000023981 -0.000048062 -0.000051659 4 6 -0.000025685 -0.000011201 -0.000079470 5 6 0.000031677 -0.000043993 -0.000024506 6 6 0.000040018 0.000036241 0.000070764 7 1 -0.000002519 0.000015762 0.000016437 8 1 0.000003967 0.000006027 0.000005216 9 1 0.000002097 -0.000006762 -0.000003600 10 1 -0.000000496 0.000005453 0.000012003 11 16 -0.000085325 -0.000020624 0.000059766 12 8 0.000195599 0.000113308 0.000278584 13 8 -0.000123878 0.000213969 -0.000031317 14 6 0.000016502 -0.000092161 -0.000073611 15 1 0.000002320 0.000005354 -0.000019364 16 1 0.000005210 -0.000023764 -0.000015802 17 6 -0.000128548 0.000018964 -0.000199919 18 1 -0.000015417 -0.000086907 -0.000204928 19 1 -0.000057914 -0.000149489 0.000110721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278584 RMS 0.000084883 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000147 at pt 25 Maximum DWI gradient std dev = 0.263860649 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26586 NET REACTION COORDINATE UP TO THIS POINT = 11.95505 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.818063 -1.070558 0.065029 2 6 0 1.586437 -1.391440 0.636377 3 6 0 0.535896 -0.459207 0.623510 4 6 0 0.728447 0.800443 0.024902 5 6 0 1.968891 1.109425 -0.553883 6 6 0 3.010740 0.181385 -0.530514 7 1 0 3.628908 -1.797545 0.077104 8 1 0 1.437027 -2.370467 1.087864 9 1 0 2.120658 2.078035 -1.029149 10 1 0 3.970105 0.428190 -0.981383 11 16 0 -2.085188 -0.290623 0.007366 12 8 0 -1.701010 1.335831 -0.043050 13 8 0 -1.807687 -0.979833 -1.247969 14 6 0 -0.788425 -0.802288 1.202183 15 1 0 -0.889480 -1.879219 1.423020 16 1 0 -0.961585 -0.270817 2.156554 17 6 0 -0.357389 1.836164 0.001441 18 1 0 -0.329376 2.459710 0.920904 19 1 0 -0.287059 2.493747 -0.890858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395101 0.000000 3 C 2.427742 1.404585 0.000000 4 C 2.805128 2.431953 1.407880 0.000000 5 C 2.420014 2.795946 2.429060 1.403268 0.000000 6 C 1.399698 2.421580 2.804814 2.429110 1.395440 7 H 1.089094 2.156245 3.414151 3.894218 3.406504 8 H 2.154812 1.088420 2.163464 3.418573 3.884309 9 H 3.405471 3.885438 3.417653 2.163682 1.089549 10 H 2.160653 3.407355 3.893192 3.414604 2.156779 11 S 4.965228 3.884364 2.697802 3.017826 4.325585 12 O 5.120977 4.325152 2.944523 2.488679 3.712194 13 O 4.809341 3.903878 3.043989 3.349860 4.371417 14 C 3.791021 2.511415 1.485393 2.501127 3.786978 15 H 4.030378 2.643275 2.165029 3.428267 4.583713 16 H 4.393153 3.171616 2.151317 2.923652 4.223650 17 C 4.305412 3.820869 2.540406 1.500770 2.499623 18 H 4.806421 4.310760 3.058957 2.162170 3.046358 19 H 4.822838 4.575709 3.419138 2.176499 2.668185 6 7 8 9 10 6 C 0.000000 7 H 2.160438 0.000000 8 H 3.407002 2.480769 0.000000 9 H 2.153640 4.303339 4.973758 0.000000 10 H 1.088383 2.488113 4.304735 2.478855 0.000000 11 S 5.145929 5.909870 4.230749 4.937008 6.177450 12 O 4.875547 6.183891 4.986271 4.016019 5.819435 13 O 5.008034 5.655178 4.232984 4.983005 5.952854 14 C 4.289930 4.665744 2.724866 4.662389 5.378256 15 H 4.824324 4.715293 2.401311 5.543819 5.892441 16 H 4.817072 5.265703 3.362138 5.016576 5.887004 17 C 3.790193 5.394454 4.700638 2.694687 4.655700 18 H 4.295783 5.874030 5.145743 3.154529 5.121650 19 H 4.043803 5.889561 5.527060 2.447253 4.732670 11 12 13 14 15 11 S 0.000000 12 O 1.671971 0.000000 13 O 1.458727 2.612567 0.000000 14 C 1.836024 2.637228 2.659636 0.000000 15 H 2.440785 3.625533 2.964150 1.103976 0.000000 16 H 2.425260 2.822468 3.579018 1.106015 1.769245 17 C 2.740173 1.434444 3.405030 2.930700 4.013488 18 H 3.388475 2.018340 4.326647 3.306127 4.403652 19 H 3.434063 2.014648 3.808620 3.936500 4.983952 16 17 18 19 16 H 0.000000 17 C 3.073912 0.000000 18 H 3.063054 1.111309 0.000000 19 H 4.169474 1.110657 1.812576 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9722649 0.7880993 0.6593317 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5150144288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000321 -0.000240 -0.000570 Rot= 1.000000 0.000290 0.000062 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772101928096E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058879 0.000034284 0.000098710 2 6 0.000042258 0.000026440 0.000033221 3 6 0.000020336 -0.000042959 -0.000045366 4 6 -0.000026790 -0.000000257 -0.000070253 5 6 0.000027683 -0.000038093 -0.000017860 6 6 0.000034130 0.000034295 0.000063994 7 1 -0.000002602 0.000013857 0.000014302 8 1 0.000003315 0.000005341 0.000004419 9 1 0.000001877 -0.000005753 -0.000002708 10 1 -0.000001016 0.000004976 0.000011001 11 16 -0.000073828 -0.000019875 0.000052080 12 8 0.000217748 0.000118248 0.000248428 13 8 -0.000108681 0.000197927 -0.000022388 14 6 0.000014259 -0.000083496 -0.000065768 15 1 0.000001995 0.000006403 -0.000018002 16 1 0.000004861 -0.000022265 -0.000015833 17 6 -0.000134612 0.000024769 -0.000184436 18 1 -0.000021277 -0.000099676 -0.000211571 19 1 -0.000058535 -0.000154166 0.000128028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248428 RMS 0.000082170 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 = 0.000000165 at pt 27 Maximum DWI gradient std dev = 0.302232581 at pt 359 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26586 NET REACTION COORDINATE UP TO THIS POINT = 12.22092 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001392 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.556893 -1.162424 -0.211515 2 6 0 1.470438 -1.393561 0.560509 3 6 0 0.531273 -0.326295 0.904094 4 6 0 0.805534 1.011684 0.374906 5 6 0 1.979383 1.183503 -0.479186 6 6 0 2.820009 0.159097 -0.748114 7 1 0 3.261491 -1.956815 -0.457938 8 1 0 1.257190 -2.385531 0.957900 9 1 0 2.152967 2.181636 -0.882477 10 1 0 3.702588 0.287445 -1.371078 11 16 0 -2.028343 -0.271076 -0.276338 12 8 0 -1.741262 1.136370 -0.436500 13 8 0 -1.776986 -1.375201 -1.140251 14 6 0 -0.625388 -0.611585 1.579767 15 1 0 -0.860142 -1.617423 1.903746 16 1 0 -1.205418 0.139971 2.102426 17 6 0 -0.071491 2.039734 0.556954 18 1 0 -0.847984 2.050579 1.314013 19 1 0 0.005477 2.972183 0.011522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352713 0.000000 3 C 2.459031 1.462579 0.000000 4 C 2.852700 2.502349 1.464734 0.000000 5 C 2.430748 2.825111 2.507982 1.461820 0.000000 6 C 1.450374 2.438151 2.864211 2.458900 1.352176 7 H 1.090064 2.135969 3.459453 3.941744 3.392027 8 H 2.133718 1.089678 2.184102 3.476340 3.914688 9 H 3.434543 3.915366 3.480150 2.182974 1.090433 10 H 2.181587 3.396955 3.950989 3.459177 2.137247 11 S 4.671520 3.768522 2.819238 3.178121 4.268351 12 O 4.879468 4.208277 3.016786 2.675836 3.721188 13 O 4.437379 3.665881 3.256932 3.829142 4.592851 14 C 3.693106 2.458223 1.369595 2.476737 3.774448 15 H 4.044439 2.699260 2.145310 3.467569 4.646123 16 H 4.604948 3.448106 2.160903 2.790723 4.230442 17 C 4.213403 3.763652 2.466156 1.363525 2.452102 18 H 4.923801 4.219592 2.778474 2.166875 3.458525 19 H 4.863584 4.637588 3.457326 2.148417 2.708594 6 7 8 9 10 6 C 0.000000 7 H 2.180869 0.000000 8 H 3.439188 2.491109 0.000000 9 H 2.133932 4.305326 5.004839 0.000000 10 H 1.087889 2.462741 4.306845 2.495599 0.000000 11 S 4.890208 5.554912 4.097437 4.885341 5.861226 12 O 4.675185 5.881819 4.831030 4.056661 5.588346 13 O 4.862118 5.117624 3.824817 5.306794 5.730916 14 C 4.228917 4.590176 2.660395 4.645857 5.314801 15 H 4.871539 4.762415 2.442889 5.592380 5.930556 16 H 4.932545 5.559249 3.708440 4.935260 6.014607 17 C 3.687922 5.301998 4.637792 2.653358 4.586011 18 H 4.613486 6.007230 4.923174 3.721217 5.570104 19 H 4.051184 5.925964 5.582787 2.456810 4.773681 11 12 13 14 15 11 S 0.000000 12 O 1.445328 0.000000 13 O 1.424296 2.608550 0.000000 14 C 2.351458 2.892379 3.050867 0.000000 15 H 2.816045 3.719745 3.188290 1.082489 0.000000 16 H 2.550428 2.779584 3.624554 1.083717 1.801978 17 C 3.140620 2.142698 4.177440 2.895244 3.976257 18 H 3.051647 2.167491 4.315371 2.684640 3.715128 19 H 3.839013 2.573330 4.837717 3.962420 5.039275 16 17 18 19 16 H 0.000000 17 C 2.698773 0.000000 18 H 2.097565 1.084527 0.000000 19 H 3.722845 1.082997 1.809484 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6487635 0.8074842 0.6868835 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7063802138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.012962 0.005890 0.008306 Rot= 0.999984 -0.005558 0.000724 -0.000337 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553076984284E-02 A.U. after 18 cycles NFock= 17 Conv=0.82D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.52D-05 Max=7.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.13D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.01D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055504 -0.000005241 -0.000118529 2 6 -0.000071147 -0.000030122 0.000019856 3 6 0.000375674 0.000126940 0.000053892 4 6 0.000515077 -0.000053423 0.000182075 5 6 0.000101358 0.000097234 0.000059525 6 6 0.000070188 -0.000160936 -0.000078335 7 1 -0.000004570 -0.000004675 -0.000012701 8 1 -0.000000932 -0.000007570 -0.000008415 9 1 0.000020144 -0.000001047 -0.000010003 10 1 -0.000004932 -0.000016551 -0.000018581 11 16 -0.001142435 -0.000626849 -0.001525204 12 8 -0.001647773 -0.000027121 -0.000830826 13 8 -0.000205972 -0.000367963 -0.000120119 14 6 0.000590402 0.000101016 0.001215659 15 1 0.000089009 0.000013526 0.000129704 16 1 0.000077666 -0.000056568 -0.000002010 17 6 0.000799224 0.000857484 0.000951098 18 1 0.000154588 0.000059367 -0.000097706 19 1 0.000228929 0.000102500 0.000210620 ------------------------------------------------------------------- Cartesian Forces: Max 0.001647773 RMS 0.000467601 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 = 0.000005906 at pt 12 Maximum DWI gradient std dev = 0.111245011 at pt 13 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 0.26579 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.556542 -1.163683 -0.212224 2 6 0 1.471093 -1.394327 0.559770 3 6 0 0.532332 -0.325960 0.907242 4 6 0 0.808248 1.015210 0.377592 5 6 0 1.982505 1.183862 -0.479238 6 6 0 2.820456 0.158811 -0.749286 7 1 0 3.260795 -1.957916 -0.459931 8 1 0 1.256943 -2.386335 0.956743 9 1 0 2.156379 2.181806 -0.882991 10 1 0 3.702291 0.285202 -1.373816 11 16 0 -2.033496 -0.272359 -0.283613 12 8 0 -1.757434 1.132563 -0.443782 13 8 0 -1.778937 -1.378628 -1.141472 14 6 0 -0.614092 -0.610274 1.593651 15 1 0 -0.850322 -1.615107 1.918951 16 1 0 -1.204744 0.142572 2.101651 17 6 0 -0.055721 2.048185 0.568495 18 1 0 -0.848001 2.052150 1.308410 19 1 0 0.030619 2.986186 0.034451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351803 0.000000 3 C 2.460165 1.464041 0.000000 4 C 2.855169 2.505678 1.468127 0.000000 5 C 2.431416 2.826330 2.510954 1.463380 0.000000 6 C 1.451577 2.438575 2.866113 2.460133 1.351229 7 H 1.090017 2.135523 3.460774 3.944098 3.391927 8 H 2.133148 1.089737 2.184641 3.479547 3.915966 9 H 3.435455 3.916618 3.483008 2.183454 1.090477 10 H 2.182042 3.396736 3.952896 3.460611 2.136709 11 S 4.676324 3.775216 2.829220 3.189128 4.276344 12 O 4.892520 4.220862 3.032422 2.696507 3.740459 13 O 4.439153 3.668401 3.263020 3.838169 4.599277 14 C 3.690578 2.455941 1.366119 2.478720 3.775991 15 H 4.043812 2.699090 2.144105 3.470621 4.648704 16 H 4.605170 3.449573 2.159529 2.790343 4.231291 17 C 4.213020 3.765916 2.469235 1.360119 2.449319 18 H 4.923903 4.221002 2.778788 2.164446 3.458522 19 H 4.864417 4.641101 3.461761 2.146438 2.705939 6 7 8 9 10 6 C 0.000000 7 H 2.181320 0.000000 8 H 3.439895 2.491171 0.000000 9 H 2.133397 4.305346 5.006147 0.000000 10 H 1.087954 2.462048 4.306779 2.495568 0.000000 11 S 4.895265 5.558931 4.102970 4.892569 5.865038 12 O 4.690267 5.893551 4.840514 4.075750 5.602819 13 O 4.865382 5.118493 3.825512 5.313210 5.732903 14 C 4.228117 4.587820 2.657219 4.648115 5.314029 15 H 4.872463 4.762131 2.441558 5.595326 5.931254 16 H 4.932580 5.560107 3.710268 4.935960 6.014832 17 C 3.684926 5.301489 4.640990 2.649160 4.582939 18 H 4.612638 6.007484 4.924896 3.720934 5.569704 19 H 4.048640 5.926432 5.587349 2.451037 4.770713 11 12 13 14 15 11 S 0.000000 12 O 1.440719 0.000000 13 O 1.422868 2.606399 0.000000 14 C 2.377608 2.914764 3.070526 0.000000 15 H 2.837986 3.735646 3.206935 1.082272 0.000000 16 H 2.559001 2.786535 3.627891 1.083379 1.802340 17 C 3.165850 2.181489 4.199584 2.903469 3.984323 18 H 3.056677 2.177816 4.317267 2.687857 3.717732 19 H 3.870381 2.619495 4.869177 3.972566 5.049682 16 17 18 19 16 H 0.000000 17 C 2.702255 0.000000 18 H 2.098328 1.084066 0.000000 19 H 3.726335 1.082822 1.807587 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6396252 0.8038462 0.6845516 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3123136723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000396 0.000186 0.000271 Rot= 1.000000 -0.000031 -0.000032 0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584558015339E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.43D-05 Max=6.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.49D-06 Max=8.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.62D-07 Max=5.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.25D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009025 -0.000096001 -0.000141953 2 6 0.000001061 -0.000062197 -0.000034417 3 6 0.000343532 0.000139000 0.000271543 4 6 0.000530413 0.000217295 0.000313995 5 6 0.000308178 0.000087465 0.000050007 6 6 0.000083991 -0.000129685 -0.000137317 7 1 -0.000008971 -0.000010990 -0.000022856 8 1 -0.000003566 -0.000008967 -0.000014264 9 1 0.000036175 0.000000420 -0.000007368 10 1 -0.000005581 -0.000024792 -0.000028503 11 16 -0.001761479 -0.000637960 -0.002431926 12 8 -0.002642223 -0.000397983 -0.001222202 13 8 -0.000328469 -0.000587627 -0.000201367 14 6 0.001190885 0.000184889 0.001772818 15 1 0.000124764 0.000025024 0.000190219 16 1 0.000062124 -0.000021923 0.000003739 17 6 0.001663012 0.001151898 0.001440963 18 1 0.000110700 0.000058749 -0.000098312 19 1 0.000286429 0.000113385 0.000297199 ------------------------------------------------------------------- Cartesian Forces: Max 0.002642223 RMS 0.000730359 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 = 0.000001801 at pt 14 Maximum DWI gradient std dev = 0.041016532 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 0.53159 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.556199 -1.164929 -0.213108 2 6 0 1.471731 -1.394932 0.559105 3 6 0 0.533752 -0.325368 0.910384 4 6 0 0.811306 1.018554 0.380365 5 6 0 1.985774 1.184235 -0.479063 6 6 0 2.821002 0.158377 -0.750487 7 1 0 3.259827 -1.959203 -0.462257 8 1 0 1.256542 -2.387010 0.955485 9 1 0 2.160050 2.181967 -0.883262 10 1 0 3.701972 0.282875 -1.376720 11 16 0 -2.038823 -0.273796 -0.291044 12 8 0 -1.773660 1.129149 -0.450909 13 8 0 -1.780949 -1.382305 -1.142778 14 6 0 -0.602922 -0.608617 1.607471 15 1 0 -0.839691 -1.612352 1.935108 16 1 0 -1.203176 0.145255 2.101894 17 6 0 -0.040380 2.056336 0.579983 18 1 0 -0.846908 2.054397 1.303828 19 1 0 0.055883 2.999866 0.057885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351031 0.000000 3 C 2.461177 1.465322 0.000000 4 C 2.857353 2.508590 1.471082 0.000000 5 C 2.432014 2.827390 2.513530 1.464733 0.000000 6 C 1.452596 2.438920 2.867754 2.461221 1.350430 7 H 1.089971 2.135151 3.461943 3.946176 3.391858 8 H 2.132650 1.089790 2.185138 3.482365 3.917078 9 H 3.436242 3.917705 3.485504 2.183894 1.090513 10 H 2.182412 3.396531 3.954545 3.461867 2.136252 11 S 4.681285 3.782022 2.839759 3.200656 4.284693 12 O 4.905816 4.233636 3.048424 2.717590 3.759943 13 O 4.440990 3.671033 3.269622 3.847580 4.606066 14 C 3.688365 2.453884 1.363153 2.480628 3.777472 15 H 4.043153 2.698764 2.143066 3.473425 4.651062 16 H 4.605292 3.450724 2.158262 2.790063 4.232047 17 C 4.212810 3.768045 2.472105 1.357279 2.446924 18 H 4.924053 4.222389 2.779263 2.162273 3.458319 19 H 4.865237 4.644361 3.465875 2.144820 2.703573 6 7 8 9 10 6 C 0.000000 7 H 2.181695 0.000000 8 H 3.440475 2.491216 0.000000 9 H 2.132933 4.305351 5.007281 0.000000 10 H 1.088015 2.461432 4.306691 2.495511 0.000000 11 S 4.900588 5.562877 4.108399 4.900207 5.869012 12 O 4.705641 5.905425 4.850097 4.095049 5.617459 13 O 4.868833 5.119115 3.826028 5.320042 5.734977 14 C 4.227469 4.585704 2.654312 4.650282 5.313404 15 H 4.873250 4.761691 2.440071 5.598081 5.931845 16 H 4.932570 5.560755 3.711715 4.936663 6.014995 17 C 3.682377 5.301149 4.643956 2.645517 4.580289 18 H 4.611796 6.007771 4.926656 3.720407 5.569195 19 H 4.046406 5.926902 5.591573 2.445860 4.768028 11 12 13 14 15 11 S 0.000000 12 O 1.436706 0.000000 13 O 1.421528 2.605022 0.000000 14 C 2.403805 2.937242 3.090342 0.000000 15 H 2.861014 3.752493 3.226805 1.082077 0.000000 16 H 2.569059 2.794692 3.632514 1.083088 1.802532 17 C 3.190922 2.219612 4.221580 2.911041 3.991808 18 H 3.063456 2.189534 4.320791 2.691351 3.720701 19 H 3.902103 2.665648 4.900914 3.982008 5.059503 16 17 18 19 16 H 0.000000 17 C 2.705649 0.000000 18 H 2.099681 1.083717 0.000000 19 H 3.729880 1.082636 1.805912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6304998 0.8001220 0.6821593 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9124920512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000424 0.000194 0.000306 Rot= 1.000000 -0.000033 -0.000039 0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627020801102E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.41D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.91D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.03D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008647 -0.000140943 -0.000188493 2 6 0.000032618 -0.000057167 -0.000051013 3 6 0.000400126 0.000183355 0.000371453 4 6 0.000631841 0.000320090 0.000414464 5 6 0.000443455 0.000090819 0.000094649 6 6 0.000110509 -0.000149313 -0.000176751 7 1 -0.000014742 -0.000016821 -0.000032568 8 1 -0.000005996 -0.000007851 -0.000017132 9 1 0.000049318 0.000001083 -0.000001903 10 1 -0.000006834 -0.000031037 -0.000037347 11 16 -0.002185946 -0.000768423 -0.002997776 12 8 -0.003216587 -0.000469083 -0.001403748 13 8 -0.000410112 -0.000769913 -0.000267918 14 6 0.001487669 0.000302031 0.002081410 15 1 0.000152724 0.000039948 0.000229361 16 1 0.000070842 -0.000003738 0.000018515 17 6 0.002026519 0.001285377 0.001701237 18 1 0.000110683 0.000065124 -0.000082250 19 1 0.000332562 0.000126460 0.000345811 ------------------------------------------------------------------- Cartesian Forces: Max 0.003216587 RMS 0.000885768 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 = 0.000001233 at pt 33 Maximum DWI gradient std dev = 0.022737652 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 0.79742 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.555846 -1.166206 -0.214246 2 6 0 1.472373 -1.395358 0.558511 3 6 0 0.535620 -0.324465 0.913538 4 6 0 0.814855 1.021759 0.383337 5 6 0 1.989348 1.184640 -0.478518 6 6 0 2.821683 0.157755 -0.751743 7 1 0 3.258498 -1.960763 -0.465050 8 1 0 1.256002 -2.387505 0.954197 9 1 0 2.164243 2.182172 -0.883017 10 1 0 3.701626 0.280403 -1.379877 11 16 0 -2.044366 -0.275444 -0.298670 12 8 0 -1.790060 1.126167 -0.457740 13 8 0 -1.783049 -1.386301 -1.144209 14 6 0 -0.591899 -0.606383 1.621121 15 1 0 -0.828468 -1.608908 1.951987 16 1 0 -1.200537 0.148359 2.103169 17 6 0 -0.025578 2.064081 0.591336 18 1 0 -0.844586 2.057203 1.300523 19 1 0 0.081062 3.013009 0.081506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350399 0.000000 3 C 2.462060 1.466411 0.000000 4 C 2.859256 2.511069 1.473569 0.000000 5 C 2.432537 2.828265 2.515660 1.465865 0.000000 6 C 1.453426 2.439173 2.869108 2.462167 1.349787 7 H 1.089928 2.134855 3.462953 3.947986 3.391826 8 H 2.132234 1.089835 2.185575 3.484763 3.917996 9 H 3.436895 3.918598 3.487586 2.184276 1.090541 10 H 2.182702 3.396335 3.955908 3.462943 2.135881 11 S 4.686420 3.788986 2.850996 3.212944 4.293605 12 O 4.919468 4.246684 3.064886 2.739324 3.779918 13 O 4.442891 3.673841 3.276895 3.857623 4.613444 14 C 3.686498 2.452109 1.360680 2.482320 3.778767 15 H 4.042540 2.698378 2.142173 3.475857 4.653101 16 H 4.605313 3.451591 2.157088 2.789705 4.232535 17 C 4.212774 3.769967 2.474653 1.355001 2.444981 18 H 4.924208 4.223631 2.779760 2.160351 3.457967 19 H 4.865991 4.647255 3.469530 2.143509 2.701503 6 7 8 9 10 6 C 0.000000 7 H 2.181999 0.000000 8 H 3.440921 2.491257 0.000000 9 H 2.132540 4.305346 5.008215 0.000000 10 H 1.088069 2.460914 4.306589 2.495424 0.000000 11 S 4.906258 5.566717 4.113746 4.908536 5.873192 12 O 4.721486 5.917527 4.859831 4.114915 5.632430 13 O 4.872545 5.119420 3.826428 5.327602 5.737168 14 C 4.226929 4.583886 2.651777 4.652211 5.312883 15 H 4.873895 4.761214 2.438609 5.600523 5.932332 16 H 4.932430 5.561218 3.712860 4.937150 6.015002 17 C 3.680331 5.300988 4.646583 2.642533 4.578126 18 H 4.610989 6.008044 4.928270 3.719747 5.568627 19 H 4.044476 5.927330 5.595322 2.441360 4.765633 11 12 13 14 15 11 S 0.000000 12 O 1.433349 0.000000 13 O 1.420290 2.604569 0.000000 14 C 2.429975 2.959559 3.110331 0.000000 15 H 2.884786 3.769891 3.247647 1.081893 0.000000 16 H 2.580792 2.803909 3.638676 1.082796 1.802576 17 C 3.215741 2.256910 4.243343 2.917628 3.998356 18 H 3.072154 2.202780 4.326100 2.694684 3.723578 19 H 3.933942 2.711468 4.932668 3.990400 5.068339 16 17 18 19 16 H 0.000000 17 C 2.708534 0.000000 18 H 2.101101 1.083406 0.000000 19 H 3.733073 1.082480 1.804548 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6214367 0.7962878 0.6796834 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5063808316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000453 0.000205 0.000339 Rot= 1.000000 -0.000033 -0.000045 0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.675078318903E-02 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.39D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.67D-08 Max=9.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.73D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026184 -0.000170641 -0.000232875 2 6 0.000053642 -0.000038263 -0.000055287 3 6 0.000450858 0.000226154 0.000433408 4 6 0.000711011 0.000375245 0.000482091 5 6 0.000546929 0.000092004 0.000149341 6 6 0.000134162 -0.000166361 -0.000199694 7 1 -0.000020944 -0.000021737 -0.000041162 8 1 -0.000008234 -0.000005473 -0.000018199 9 1 0.000060348 0.000002103 0.000006079 10 1 -0.000007320 -0.000034784 -0.000042761 11 16 -0.002420100 -0.000856748 -0.003288516 12 8 -0.003498157 -0.000482132 -0.001436385 13 8 -0.000458677 -0.000882688 -0.000314306 14 6 0.001620029 0.000413476 0.002181438 15 1 0.000166853 0.000053394 0.000247470 16 1 0.000078367 0.000013482 0.000033237 17 6 0.002162094 0.001291686 0.001792903 18 1 0.000110167 0.000068573 -0.000059024 19 1 0.000345155 0.000122709 0.000362244 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498157 RMS 0.000958442 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 = 0.000000844 at pt 33 Maximum DWI gradient std dev = 0.015958305 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 1.06326 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.555443 -1.167531 -0.215649 2 6 0 1.473023 -1.395615 0.557986 3 6 0 0.537910 -0.323263 0.916754 4 6 0 0.818889 1.024875 0.386520 5 6 0 1.993271 1.185087 -0.477601 6 6 0 2.822505 0.156972 -0.753047 7 1 0 3.256769 -1.962601 -0.468352 8 1 0 1.255333 -2.387819 0.952913 9 1 0 2.169030 2.182457 -0.882182 10 1 0 3.701296 0.277795 -1.383228 11 16 0 -2.050100 -0.277281 -0.306451 12 8 0 -1.806658 1.123482 -0.464263 13 8 0 -1.785242 -1.390546 -1.145766 14 6 0 -0.581028 -0.603571 1.634523 15 1 0 -0.816899 -1.604784 1.969274 16 1 0 -1.196959 0.151965 2.105306 17 6 0 -0.011250 2.071413 0.602524 18 1 0 -0.841169 2.060401 1.298441 19 1 0 0.105779 3.025438 0.104929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349876 0.000000 3 C 2.462837 1.467341 0.000000 4 C 2.860922 2.513178 1.475660 0.000000 5 C 2.432996 2.828978 2.517423 1.466815 0.000000 6 C 1.454107 2.439351 2.870232 2.462995 1.349266 7 H 1.089886 2.134618 3.463834 3.949567 3.391821 8 H 2.131883 1.089874 2.185954 3.486798 3.918747 9 H 3.437442 3.919325 3.489320 2.184601 1.090562 10 H 2.182931 3.396147 3.957044 3.463872 2.135577 11 S 4.691676 3.796093 2.862890 3.225975 4.303098 12 O 4.933404 4.259947 3.081765 2.761711 3.800451 13 O 4.444818 3.676832 3.284831 3.868288 4.621416 14 C 3.684921 2.450590 1.358598 2.483770 3.779865 15 H 4.042001 2.698005 2.141402 3.477932 4.654850 16 H 4.605261 3.452247 2.155984 2.789236 4.232767 17 C 4.212848 3.771649 2.476851 1.353156 2.443429 18 H 4.924326 4.224666 2.780179 2.158635 3.457535 19 H 4.866685 4.649767 3.472693 2.142446 2.699789 6 7 8 9 10 6 C 0.000000 7 H 2.182252 0.000000 8 H 3.441262 2.491295 0.000000 9 H 2.132204 4.305338 5.008976 0.000000 10 H 1.088118 2.460483 4.306482 2.495320 0.000000 11 S 4.912260 5.570402 4.119011 4.917604 5.877594 12 O 4.737793 5.929774 4.869641 4.135478 5.647764 13 O 4.876512 5.119376 3.826761 5.335925 5.739499 14 C 4.226458 4.582329 2.649595 4.653877 5.312431 15 H 4.874430 4.760759 2.437269 5.602657 5.932745 16 H 4.932169 5.561547 3.713791 4.937395 6.014865 17 C 3.678698 5.300943 4.648844 2.640133 4.576382 18 H 4.610222 6.008261 4.929642 3.719047 5.568035 19 H 4.042873 5.927725 5.598563 2.437624 4.763601 11 12 13 14 15 11 S 0.000000 12 O 1.430491 0.000000 13 O 1.419140 2.604849 0.000000 14 C 2.456017 2.981574 3.130411 0.000000 15 H 2.908948 3.787501 3.269108 1.081721 0.000000 16 H 2.593969 2.813941 3.646215 1.082516 1.802530 17 C 3.240294 2.293490 4.264824 2.923219 4.003936 18 H 3.082523 2.217456 4.332950 2.697660 3.726149 19 H 3.965476 2.756598 4.963982 3.997633 5.076029 16 17 18 19 16 H 0.000000 17 C 2.710820 0.000000 18 H 2.102319 1.083138 0.000000 19 H 3.735704 1.082340 1.803463 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6125065 0.7923558 0.6771319 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0967013762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 -0.000050 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.725083030642E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.94D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.62D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044213 -0.000188832 -0.000272869 2 6 0.000065951 -0.000014279 -0.000051433 3 6 0.000494997 0.000264088 0.000468516 4 6 0.000771473 0.000397479 0.000524671 5 6 0.000623850 0.000093434 0.000204914 6 6 0.000154822 -0.000179535 -0.000209425 7 1 -0.000027111 -0.000025604 -0.000048536 8 1 -0.000010057 -0.000002651 -0.000017941 9 1 0.000069541 0.000003397 0.000015071 10 1 -0.000006955 -0.000036676 -0.000045225 11 16 -0.002517879 -0.000914747 -0.003378269 12 8 -0.003583192 -0.000466105 -0.001380510 13 8 -0.000482897 -0.000936887 -0.000346484 14 6 0.001639014 0.000509106 0.002146656 15 1 0.000170018 0.000064327 0.000249707 16 1 0.000084577 0.000027865 0.000045256 17 6 0.002151721 0.001224780 0.001775988 18 1 0.000110661 0.000069359 -0.000035143 19 1 0.000335679 0.000111482 0.000355055 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583192 RMS 0.000975397 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= -0.0002828694 Current lowest Hessian eigenvalue = 0.0000090013 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000567 at pt 67 Maximum DWI gradient std dev = 0.012485365 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 1.32911 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.554959 -1.168918 -0.217330 2 6 0 1.473685 -1.395713 0.557531 3 6 0 0.540611 -0.321768 0.920074 4 6 0 0.823412 1.027944 0.389927 5 6 0 1.997583 1.185587 -0.476307 6 6 0 2.823476 0.156048 -0.754387 7 1 0 3.254598 -1.964723 -0.472208 8 1 0 1.254543 -2.387951 0.951659 9 1 0 2.174487 2.182853 -0.880687 10 1 0 3.701026 0.275056 -1.386715 11 16 0 -2.056012 -0.279298 -0.314343 12 8 0 -1.823476 1.120994 -0.470472 13 8 0 -1.787527 -1.394977 -1.147464 14 6 0 -0.570324 -0.600184 1.647611 15 1 0 -0.805208 -1.599999 1.986683 16 1 0 -1.192542 0.156128 2.108164 17 6 0 0.002652 2.078339 0.613505 18 1 0 -0.836754 2.063872 1.297523 19 1 0 0.129751 3.037052 0.127815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349443 0.000000 3 C 2.463523 1.468136 0.000000 4 C 2.862379 2.514966 1.477415 0.000000 5 C 2.433398 2.829558 2.518882 1.467614 0.000000 6 C 1.454670 2.439472 2.871167 2.463719 1.348843 7 H 1.089846 2.134428 3.464603 3.950948 3.391836 8 H 2.131586 1.089907 2.186277 3.488517 3.919358 9 H 3.437902 3.919914 3.490762 2.184875 1.090577 10 H 2.183115 3.395969 3.957992 3.464673 2.135328 11 S 4.697008 3.803329 2.875420 3.239748 4.313208 12 O 4.947571 4.273391 3.099045 2.784773 3.821609 13 O 4.446733 3.680016 3.293435 3.879577 4.629992 14 C 3.683592 2.449309 1.356835 2.484969 3.780761 15 H 4.041562 2.697696 2.140738 3.479672 4.656334 16 H 4.605152 3.452744 2.154939 2.788633 4.232750 17 C 4.212984 3.773077 2.478689 1.351653 2.442222 18 H 4.924370 4.225452 2.780446 2.157089 3.457069 19 H 4.867334 4.651905 3.475364 2.141585 2.698460 6 7 8 9 10 6 C 0.000000 7 H 2.182466 0.000000 8 H 3.441522 2.491333 0.000000 9 H 2.131919 4.305332 5.009595 0.000000 10 H 1.088162 2.460128 4.306377 2.495211 0.000000 11 S 4.918595 5.573882 4.124191 4.927480 5.882243 12 O 4.754565 5.942094 4.879482 4.156865 5.663500 13 O 4.880731 5.118946 3.827075 5.345053 5.741992 14 C 4.226033 4.581007 2.647754 4.655273 5.312025 15 H 4.874886 4.760377 2.436127 5.604495 5.933110 16 H 4.931794 5.561779 3.714575 4.937380 6.014593 17 C 3.677415 5.300970 4.650734 2.638257 4.575007 18 H 4.609492 6.008385 4.930707 3.718377 5.567446 19 H 4.041611 5.928107 5.601298 2.434682 4.761978 11 12 13 14 15 11 S 0.000000 12 O 1.428029 0.000000 13 O 1.418068 2.605709 0.000000 14 C 2.481834 3.003184 3.150512 0.000000 15 H 2.933170 3.805034 3.290877 1.081559 0.000000 16 H 2.608393 2.824607 3.655004 1.082253 1.802434 17 C 3.264576 2.329433 4.285987 2.927826 4.008545 18 H 3.094373 2.233482 4.341148 2.700137 3.728255 19 H 3.996404 2.800772 4.994515 4.003670 5.082498 16 17 18 19 16 H 0.000000 17 C 2.712451 0.000000 18 H 2.103143 1.082910 0.000000 19 H 3.737641 1.082210 1.802617 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037597 0.7883347 0.6745082 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6852549202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 -0.000054 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774665052103E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.12D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.35D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.45D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063089 -0.000198951 -0.000305985 2 6 0.000072254 0.000009187 -0.000043514 3 6 0.000528457 0.000293807 0.000486067 4 6 0.000812580 0.000400447 0.000547776 5 6 0.000679436 0.000095101 0.000254938 6 6 0.000171791 -0.000186771 -0.000208557 7 1 -0.000032893 -0.000028334 -0.000054550 8 1 -0.000011410 0.000000130 -0.000016814 9 1 0.000077000 0.000004794 0.000024029 10 1 -0.000005853 -0.000037157 -0.000045204 11 16 -0.002519346 -0.000946015 -0.003323056 12 8 -0.003538865 -0.000443378 -0.001276226 13 8 -0.000488892 -0.000942776 -0.000368845 14 6 0.001585971 0.000582415 0.002027877 15 1 0.000164727 0.000072088 0.000240204 16 1 0.000088348 0.000039510 0.000053736 17 6 0.002057175 0.001120795 0.001689628 18 1 0.000110054 0.000067713 -0.000013388 19 1 0.000312556 0.000097397 0.000331885 ------------------------------------------------------------------- Cartesian Forces: Max 0.003538865 RMS 0.000955773 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000370 at pt 33 Maximum DWI gradient std dev = 0.010577976 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 1.59496 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.554362 -1.170374 -0.219297 2 6 0 1.474358 -1.395663 0.557143 3 6 0 0.543711 -0.319991 0.923530 4 6 0 0.828429 1.031000 0.393562 5 6 0 2.002324 1.186152 -0.474631 6 6 0 2.824607 0.155000 -0.755746 7 1 0 3.251946 -1.967133 -0.476656 8 1 0 1.253636 -2.387908 0.950451 9 1 0 2.180680 2.183385 -0.878480 10 1 0 3.700860 0.272190 -1.390277 11 16 0 -2.062094 -0.281496 -0.322290 12 8 0 -1.840531 1.118614 -0.476370 13 8 0 -1.789901 -1.399529 -1.149324 14 6 0 -0.559806 -0.596246 1.660326 15 1 0 -0.793597 -1.594598 2.003947 16 1 0 -1.187380 0.160874 2.111620 17 6 0 0.016174 2.084884 0.624233 18 1 0 -0.831440 2.067533 1.297677 19 1 0 0.152787 3.047815 0.149876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349082 0.000000 3 C 2.464127 1.468814 0.000000 4 C 2.863650 2.516481 1.478887 0.000000 5 C 2.433754 2.830030 2.520093 1.468285 0.000000 6 C 1.455138 2.439550 2.871946 2.464349 1.348499 7 H 1.089808 2.134277 3.465276 3.952154 3.391868 8 H 2.131335 1.089936 2.186550 3.489966 3.919860 9 H 3.438294 3.920394 3.491962 2.185101 1.090587 10 H 2.183265 3.395805 3.958784 3.465363 2.135126 11 S 4.702380 3.810677 2.888558 3.254260 4.323967 12 O 4.961918 4.286983 3.116715 2.808523 3.843448 13 O 4.448604 3.683399 3.302707 3.891480 4.639173 14 C 3.682478 2.448244 1.355335 2.485923 3.781466 15 H 4.041238 2.697487 2.140167 3.481102 4.657584 16 H 4.605000 3.453122 2.153942 2.787889 4.232504 17 C 4.213151 3.774256 2.480181 1.350421 2.441313 18 H 4.924317 4.225969 2.780520 2.155687 3.456605 19 H 4.867954 4.653699 3.477568 2.140892 2.697515 6 7 8 9 10 6 C 0.000000 7 H 2.182649 0.000000 8 H 3.441721 2.491371 0.000000 9 H 2.131678 4.305331 5.010102 0.000000 10 H 1.088202 2.459837 4.306279 2.495106 0.000000 11 S 4.925268 5.577116 4.129274 4.938230 5.887173 12 O 4.771804 5.954423 4.889313 4.179182 5.679672 13 O 4.885197 5.118093 3.827409 5.355011 5.744664 14 C 4.225639 4.579899 2.646232 4.656409 5.311650 15 H 4.875284 4.760104 2.435232 5.606056 5.933448 16 H 4.931314 5.561942 3.715261 4.937112 6.014197 17 C 3.676423 5.301039 4.652268 2.636841 4.573950 18 H 4.608796 6.008396 4.931436 3.717787 5.566874 19 H 4.040688 5.928494 5.603560 2.432510 4.760776 11 12 13 14 15 11 S 0.000000 12 O 1.425882 0.000000 13 O 1.417065 2.607005 0.000000 14 C 2.507329 3.024313 3.170572 0.000000 15 H 2.957144 3.822246 3.312671 1.081407 0.000000 16 H 2.623877 2.835765 3.664921 1.082011 1.802316 17 C 3.288596 2.364817 4.306803 2.931501 4.012223 18 H 3.107529 2.250767 4.350514 2.702039 3.729806 19 H 4.026531 2.843821 5.024025 4.008544 5.087752 16 17 18 19 16 H 0.000000 17 C 2.713425 0.000000 18 H 2.103460 1.082717 0.000000 19 H 3.738838 1.082088 1.801972 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5952344 0.7842334 0.6718142 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2733962998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 -0.000056 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) = -0.822344324291E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.03D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.88D-08 Max=6.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081815 -0.000203057 -0.000330814 2 6 0.000074196 0.000029469 -0.000034361 3 6 0.000549966 0.000314323 0.000490821 4 6 0.000835403 0.000392111 0.000555453 5 6 0.000717245 0.000096623 0.000296513 6 6 0.000185026 -0.000188007 -0.000199303 7 1 -0.000038026 -0.000029925 -0.000059085 8 1 -0.000012358 0.000002604 -0.000015259 9 1 0.000082763 0.000006065 0.000032220 10 1 -0.000004226 -0.000036587 -0.000043276 11 16 -0.002456036 -0.000956643 -0.003166471 12 8 -0.003411933 -0.000422596 -0.001150108 13 8 -0.000481208 -0.000911861 -0.000384969 14 6 0.001489432 0.000631152 0.001861587 15 1 0.000153628 0.000076513 0.000222890 16 1 0.000089569 0.000048345 0.000058818 17 6 0.001917959 0.001003621 0.001561411 18 1 0.000107872 0.000064470 0.000004547 19 1 0.000282544 0.000083382 0.000299386 ------------------------------------------------------------------- Cartesian Forces: Max 0.003411933 RMS 0.000913107 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 = 0.000000231 at pt 33 Maximum DWI gradient std dev = 0.009190815 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 1.86081 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.553629 -1.171907 -0.221553 2 6 0 1.475036 -1.395478 0.556818 3 6 0 0.547197 -0.317943 0.927142 4 6 0 0.833934 1.034072 0.397427 5 6 0 2.007520 1.186792 -0.472568 6 6 0 2.825909 0.153847 -0.757102 7 1 0 3.248786 -1.969827 -0.481717 8 1 0 1.252610 -2.387700 0.949294 9 1 0 2.187662 2.184071 -0.875525 10 1 0 3.700840 0.269207 -1.393851 11 16 0 -2.068338 -0.283878 -0.330230 12 8 0 -1.857835 1.116268 -0.481968 13 8 0 -1.792356 -1.404136 -1.151370 14 6 0 -0.549494 -0.591795 1.672617 15 1 0 -0.782240 -1.588646 2.020827 16 1 0 -1.181563 0.166198 2.115569 17 6 0 0.029362 2.091088 0.634654 18 1 0 -0.825322 2.071340 1.298775 19 1 0 0.174790 3.057747 0.170884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348780 0.000000 3 C 2.464655 1.469390 0.000000 4 C 2.864757 2.517763 1.480122 0.000000 5 C 2.434071 2.830423 2.521103 1.468850 0.000000 6 C 1.455531 2.439600 2.872594 2.464894 1.348220 7 H 1.089773 2.134155 3.465860 3.953203 3.391912 8 H 2.131123 1.089961 2.186777 3.491185 3.920277 9 H 3.438633 3.920793 3.492966 2.185289 1.090592 10 H 2.183388 3.395657 3.959447 3.465955 2.134960 11 S 4.707758 3.818116 2.902269 3.269505 4.335407 12 O 4.976402 4.300695 3.134761 2.832968 3.866010 13 O 4.450402 3.686982 3.312632 3.903976 4.648950 14 C 3.681546 2.447373 1.354052 2.486649 3.781998 15 H 4.041035 2.697394 2.139681 3.482254 4.658630 16 H 4.604815 3.453412 2.152988 2.787013 4.232058 17 C 4.213330 3.775205 2.481357 1.349405 2.440656 18 H 4.924161 4.226225 2.780395 2.154410 3.456165 19 H 4.868557 4.655190 3.479352 2.140339 2.696925 6 7 8 9 10 6 C 0.000000 7 H 2.182808 0.000000 8 H 3.441877 2.491411 0.000000 9 H 2.131477 4.305338 5.010527 0.000000 10 H 1.088237 2.459596 4.306195 2.495009 0.000000 11 S 4.932289 5.580069 4.134240 4.949915 5.892419 12 O 4.789511 5.966704 4.899099 4.202515 5.696306 13 O 4.889901 5.116791 3.827794 5.365805 5.747527 14 C 4.225264 4.578979 2.645004 4.657304 5.311297 15 H 4.875645 4.759957 2.434602 5.607367 5.933772 16 H 4.930742 5.562057 3.715883 4.936611 6.013692 17 C 3.675672 5.301132 4.653480 2.635820 4.573164 18 H 4.608135 6.008289 4.931833 3.717306 5.566333 19 H 4.040077 5.928898 5.605400 2.431036 4.759976 11 12 13 14 15 11 S 0.000000 12 O 1.423990 0.000000 13 O 1.416126 2.608606 0.000000 14 C 2.532409 3.044909 3.190534 0.000000 15 H 2.980593 3.838938 3.334249 1.081264 0.000000 16 H 2.640241 2.847310 3.675855 1.081791 1.802196 17 C 3.312372 2.399714 4.327254 2.934332 4.015048 18 H 3.121826 2.269204 4.360883 2.703355 3.730779 19 H 4.055761 2.885675 5.052367 4.012349 5.091872 16 17 18 19 16 H 0.000000 17 C 2.713789 0.000000 18 H 2.103242 1.082558 0.000000 19 H 3.739324 1.081971 1.801488 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869594 0.7800609 0.6690504 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8621314916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000502 0.000228 0.000390 Rot= 1.000000 -0.000031 -0.000058 0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867259489553E-02 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.66D-07 Max=3.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098949 -0.000202370 -0.000346650 2 6 0.000072704 0.000045622 -0.000026054 3 6 0.000559342 0.000325960 0.000485078 4 6 0.000841653 0.000377231 0.000550687 5 6 0.000739969 0.000097447 0.000328669 6 6 0.000194866 -0.000184092 -0.000183595 7 1 -0.000042303 -0.000030428 -0.000062028 8 1 -0.000013025 0.000004660 -0.000013639 9 1 0.000086877 0.000007011 0.000039207 10 1 -0.000002265 -0.000035268 -0.000039985 11 16 -0.002351557 -0.000952166 -0.002943006 12 8 -0.003235107 -0.000406481 -0.001018780 13 8 -0.000463485 -0.000854953 -0.000397093 14 6 0.001369369 0.000656074 0.001673314 15 1 0.000139093 0.000077819 0.000201104 16 1 0.000088523 0.000054452 0.000061054 17 6 0.001759619 0.000888092 0.001410971 18 1 0.000104154 0.000060485 0.000017971 19 1 0.000250520 0.000070905 0.000262775 ------------------------------------------------------------------- Cartesian Forces: Max 0.003235107 RMS 0.000856969 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 = 0.000000133 at pt 33 Maximum DWI gradient std dev = 0.008116416 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 = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 2.12666 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.552748 -1.173514 -0.224088 2 6 0 1.475712 -1.395169 0.556546 3 6 0 0.551044 -0.315638 0.930910 4 6 0 0.839916 1.037184 0.401512 5 6 0 2.013196 1.187513 -0.470118 6 6 0 2.827395 0.152603 -0.758428 7 1 0 3.245105 -1.972793 -0.487388 8 1 0 1.251457 -2.387337 0.948178 9 1 0 2.195476 2.184919 -0.871803 10 1 0 3.701006 0.266116 -1.397372 11 16 0 -2.074739 -0.286452 -0.338097 12 8 0 -1.875391 1.113893 -0.487279 13 8 0 -1.794881 -1.408733 -1.153632 14 6 0 -0.539410 -0.586883 1.684442 15 1 0 -0.771275 -1.582219 2.037125 16 1 0 -1.175176 0.172067 2.119922 17 6 0 0.042260 2.097003 0.644712 18 1 0 -0.818500 2.075286 1.300662 19 1 0 0.195753 3.066906 0.190678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348528 0.000000 3 C 2.465115 1.469880 0.000000 4 C 2.865720 2.518851 1.481160 0.000000 5 C 2.434357 2.830754 2.521949 1.469327 0.000000 6 C 1.455863 2.439631 2.873132 2.465363 1.347992 7 H 1.089740 2.134057 3.466367 3.954117 3.391966 8 H 2.130946 1.089983 2.186964 3.492213 3.920632 9 H 3.438931 3.921130 3.493810 2.185444 1.090594 10 H 2.183490 3.395526 3.960000 3.466463 2.134824 11 S 4.713121 3.825616 2.916500 3.285460 4.347553 12 O 4.990983 4.314493 3.153158 2.858098 3.889321 13 O 4.452107 3.690755 3.323182 3.917032 4.659306 14 C 3.680769 2.446669 1.352950 2.487176 3.782381 15 H 4.040948 2.697416 2.139268 3.483166 4.659502 16 H 4.604605 3.453633 2.152078 2.786029 4.231448 17 C 4.213508 3.775953 2.482258 1.348562 2.440206 18 H 4.923909 4.226248 2.780087 2.153247 3.455764 19 H 4.869150 4.656422 3.480773 2.139900 2.696640 6 7 8 9 10 6 C 0.000000 7 H 2.182946 0.000000 8 H 3.442002 2.491451 0.000000 9 H 2.131310 4.305353 5.010890 0.000000 10 H 1.088270 2.459397 4.306124 2.494924 0.000000 11 S 4.939673 5.582721 4.139058 4.962585 5.898019 12 O 4.807681 5.978889 4.908801 4.226926 5.713422 13 O 4.894834 5.115028 3.828243 5.377425 5.750592 14 C 4.224906 4.578226 2.644035 4.657990 5.310962 15 H 4.875977 4.759940 2.434228 5.608458 5.934089 16 H 4.930097 5.562138 3.716461 4.935917 6.013099 17 C 3.675115 5.301237 4.654412 2.635125 4.572601 18 H 4.607506 6.008074 4.931934 3.716943 5.565826 19 H 4.039741 5.929325 5.606878 2.430156 4.759530 11 12 13 14 15 11 S 0.000000 12 O 1.422309 0.000000 13 O 1.415249 2.610393 0.000000 14 C 2.556983 3.064940 3.210344 0.000000 15 H 3.003284 3.854959 3.355413 1.081129 0.000000 16 H 2.657314 2.859167 3.687699 1.081595 1.802085 17 C 3.335934 2.434192 4.347334 2.936431 4.017130 18 H 3.137113 2.288673 4.372101 2.704131 3.731214 19 H 4.084085 2.926350 5.079482 4.015218 5.094986 16 17 18 19 16 H 0.000000 17 C 2.713628 0.000000 18 H 2.102534 1.082427 0.000000 19 H 3.739188 1.081859 1.801134 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789574 0.7758268 0.6662168 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4522336657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000504 0.000232 0.000386 Rot= 1.000000 -0.000030 -0.000058 0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.908973699302E-02 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.79D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113131 -0.000197770 -0.000353328 2 6 0.000068292 0.000057641 -0.000020122 3 6 0.000557061 0.000329677 0.000470127 4 6 0.000833418 0.000358732 0.000535751 5 6 0.000749898 0.000097074 0.000351406 6 6 0.000201927 -0.000176166 -0.000163079 7 1 -0.000045572 -0.000029940 -0.000063317 8 1 -0.000013546 0.000006277 -0.000012241 9 1 0.000089420 0.000007498 0.000044766 10 1 -0.000000120 -0.000033438 -0.000035792 11 16 -0.002223046 -0.000936931 -0.002680013 12 8 -0.003031304 -0.000394902 -0.000891866 13 8 -0.000438742 -0.000781701 -0.000406351 14 6 0.001239577 0.000660095 0.001480354 15 1 0.000123061 0.000076516 0.000177469 16 1 0.000085680 0.000058034 0.000061100 17 6 0.001598250 0.000782413 0.001252374 18 1 0.000099247 0.000056426 0.000026908 19 1 0.000219630 0.000060463 0.000225855 ------------------------------------------------------------------- Cartesian Forces: Max 0.003031304 RMS 0.000794083 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000065 at pt 33 Maximum DWI gradient std dev = 0.007261086 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 = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 2.39251 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.551712 -1.175192 -0.226884 2 6 0 1.476369 -1.394747 0.556306 3 6 0 0.555220 -0.313090 0.934818 4 6 0 0.846355 1.040351 0.405797 5 6 0 2.019364 1.188316 -0.467282 6 6 0 2.829081 0.151285 -0.759692 7 1 0 3.240912 -1.976012 -0.493638 8 1 0 1.250157 -2.386831 0.947074 9 1 0 2.204145 2.185926 -0.867310 10 1 0 3.701403 0.262930 -1.400773 11 16 0 -2.081294 -0.289226 -0.345822 12 8 0 -1.893199 1.111437 -0.492316 13 8 0 -1.797464 -1.413258 -1.156139 14 6 0 -0.529575 -0.581569 1.695769 15 1 0 -0.760804 -1.575407 2.052683 16 1 0 -1.168300 0.178430 2.124607 17 6 0 0.054917 2.102690 0.654356 18 1 0 -0.811065 2.079390 1.303165 19 1 0 0.215739 3.075382 0.209162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348315 0.000000 3 C 2.465513 1.470295 0.000000 4 C 2.866558 2.519776 1.482034 0.000000 5 C 2.434616 2.831040 2.522662 1.469731 0.000000 6 C 1.456145 2.439650 2.873578 2.465766 1.347805 7 H 1.089710 2.133978 3.466805 3.954912 3.392027 8 H 2.130797 1.090002 2.187119 3.493081 3.920939 9 H 3.439195 3.921423 3.494524 2.185575 1.090593 10 H 2.183575 3.395412 3.960461 3.466897 2.134713 11 S 4.718456 3.833142 2.931179 3.302095 4.360422 12 O 5.005633 4.328343 3.171868 2.883889 3.913398 13 O 4.453709 3.694698 3.334305 3.930600 4.670213 14 C 3.680124 2.446108 1.352001 2.487536 3.782641 15 H 4.040960 2.697541 2.138921 3.483875 4.660228 16 H 4.604378 3.453799 2.151212 2.784969 4.230716 17 C 4.213678 3.776533 2.482933 1.347858 2.439919 18 H 4.923578 4.226083 2.779636 2.152188 3.455405 19 H 4.869731 4.657440 3.481891 2.139555 2.696601 6 7 8 9 10 6 C 0.000000 7 H 2.183067 0.000000 8 H 3.442105 2.491492 0.000000 9 H 2.131171 4.305374 5.011207 0.000000 10 H 1.088299 2.459229 4.306069 2.494851 0.000000 11 S 4.947435 5.585067 4.143681 4.976275 5.904014 12 O 4.826314 5.990946 4.918374 4.252455 5.731041 13 O 4.899988 5.112810 3.828752 5.389845 5.753867 14 C 4.224563 4.577613 2.643285 4.658500 5.310642 15 H 4.876289 4.760039 2.434080 5.609359 5.934402 16 H 4.929399 5.562192 3.716999 4.935078 6.012442 17 C 3.674711 5.301346 4.655114 2.634687 4.572213 18 H 4.606911 6.007771 4.931792 3.716692 5.565355 19 H 4.039626 5.929771 5.608057 2.429749 4.759373 11 12 13 14 15 11 S 0.000000 12 O 1.420808 0.000000 13 O 1.414433 2.612261 0.000000 14 C 2.580967 3.084389 3.229958 0.000000 15 H 3.025026 3.870203 3.376018 1.081003 0.000000 16 H 2.674935 2.871283 3.700353 1.081421 1.801991 17 C 3.359317 2.468318 4.367047 2.937928 4.018596 18 H 3.153249 2.309048 4.384034 2.704456 3.731199 19 H 4.111563 2.965936 5.105382 4.017311 5.097258 16 17 18 19 16 H 0.000000 17 C 2.713056 0.000000 18 H 2.101436 1.082322 0.000000 19 H 3.738559 1.081753 1.800880 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712471 0.7715408 0.6633135 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0443243247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000504 0.000236 0.000378 Rot= 1.000000 -0.000028 -0.000058 0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947335358541E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.27D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.38D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.80D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123329 -0.000189949 -0.000351232 2 6 0.000061237 0.000065947 -0.000017530 3 6 0.000544181 0.000326770 0.000447012 4 6 0.000813065 0.000338420 0.000512568 5 6 0.000749056 0.000095198 0.000365182 6 6 0.000206980 -0.000165387 -0.000139129 7 1 -0.000047744 -0.000028604 -0.000062982 8 1 -0.000014069 0.000007484 -0.000011265 9 1 0.000090505 0.000007459 0.000048827 10 1 0.000002119 -0.000031292 -0.000031052 11 16 -0.002082464 -0.000914138 -0.002399110 12 8 -0.002816493 -0.000386664 -0.000774212 13 8 -0.000409585 -0.000700076 -0.000412955 14 6 0.001109350 0.000647367 0.001293844 15 1 0.000106960 0.000073267 0.000153891 16 1 0.000081567 0.000059456 0.000059565 17 6 0.001443479 0.000690076 0.001095559 18 1 0.000093576 0.000052680 0.000031894 19 1 0.000191608 0.000051987 0.000191124 ------------------------------------------------------------------- Cartesian Forces: Max 0.002816493 RMS 0.000729116 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006587542 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 = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 2.65836 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.550528 -1.176931 -0.229909 2 6 0 1.476987 -1.394222 0.556070 3 6 0 0.559680 -0.310317 0.938831 4 6 0 0.853221 1.043585 0.410251 5 6 0 2.026031 1.189200 -0.464069 6 6 0 2.830987 0.149907 -0.760856 7 1 0 3.236234 -1.979457 -0.500404 8 1 0 1.248676 -2.386199 0.945937 9 1 0 2.213679 2.187084 -0.862065 10 1 0 3.702078 0.259662 -1.403981 11 16 0 -2.087997 -0.292208 -0.353337 12 8 0 -1.911255 1.108854 -0.497091 13 8 0 -1.800090 -1.417659 -1.158916 14 6 0 -0.520005 -0.575914 1.706571 15 1 0 -0.750891 -1.568292 2.067389 16 1 0 -1.161011 0.185228 2.129560 17 6 0 0.067382 2.108211 0.663542 18 1 0 -0.803102 2.083687 1.306109 19 1 0 0.234862 3.083274 0.226300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348135 0.000000 3 C 2.465856 1.470648 0.000000 4 C 2.867289 2.520565 1.482772 0.000000 5 C 2.434852 2.831289 2.523265 1.470076 0.000000 6 C 1.456387 2.439660 2.873948 2.466112 1.347652 7 H 1.089683 2.133914 3.467184 3.955607 3.392093 8 H 2.130671 1.090018 2.187247 3.493817 3.921208 9 H 3.439431 3.921679 3.495132 2.185686 1.090589 10 H 2.183646 3.395314 3.960846 3.467269 2.134621 11 S 4.723757 3.840646 2.946220 3.319362 4.374020 12 O 5.020330 4.342203 3.190837 2.910302 3.938244 13 O 4.455208 3.698777 3.345931 3.944624 4.681637 14 C 3.679585 2.445661 1.351180 2.487764 3.782804 15 H 4.041053 2.697745 2.138630 3.484420 4.660830 16 H 4.604139 3.453921 2.150391 2.783870 4.229907 17 C 4.213838 3.776979 2.483430 1.347267 2.439752 18 H 4.923191 4.225779 2.779087 2.151227 3.455087 19 H 4.870296 4.658282 3.482767 2.139284 2.696741 6 7 8 9 10 6 C 0.000000 7 H 2.183174 0.000000 8 H 3.442191 2.491531 0.000000 9 H 2.131056 4.305401 5.011488 0.000000 10 H 1.088327 2.459088 4.306027 2.494786 0.000000 11 S 4.955596 5.587116 4.148047 4.991002 5.910446 12 O 4.845411 6.002860 4.927768 4.279120 5.749181 13 O 4.905363 5.110167 3.829288 5.403020 5.757370 14 C 4.224235 4.577118 2.642712 4.658870 5.310339 15 H 4.876579 4.760230 2.434111 5.610100 5.934707 16 H 4.928672 5.562224 3.717498 4.934145 6.011746 17 C 3.674422 5.301455 4.655633 2.634442 4.571957 18 H 4.606349 6.007401 4.931470 3.716535 5.564917 19 H 4.039676 5.930226 5.608995 2.429694 4.759431 11 12 13 14 15 11 S 0.000000 12 O 1.419464 0.000000 13 O 1.413679 2.614124 0.000000 14 C 2.604287 3.103248 3.249334 0.000000 15 H 3.045678 3.884600 3.395961 1.080885 0.000000 16 H 2.692958 2.883618 3.713723 1.081270 1.801914 17 C 3.382560 2.502157 4.386407 2.938956 4.019581 18 H 3.170109 2.330200 4.396562 2.704439 3.730848 19 H 4.138300 3.004571 5.130131 4.018791 5.098860 16 17 18 19 16 H 0.000000 17 C 2.712200 0.000000 18 H 2.100076 1.082237 0.000000 19 H 3.737584 1.081654 1.800702 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638454 0.7672130 0.6603405 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6389466745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000504 0.000239 0.000367 Rot= 1.000000 -0.000027 -0.000057 0.000077 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982378133557E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.30D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128979 -0.000179546 -0.000341277 2 6 0.000051749 0.000071079 -0.000018679 3 6 0.000522289 0.000318604 0.000416974 4 6 0.000783116 0.000317377 0.000482867 5 6 0.000739271 0.000091774 0.000370728 6 6 0.000210821 -0.000152837 -0.000112885 7 1 -0.000048791 -0.000026596 -0.000061158 8 1 -0.000014686 0.000008337 -0.000010830 9 1 0.000090275 0.000006899 0.000051422 10 1 0.000004412 -0.000028980 -0.000026016 11 16 -0.001937894 -0.000885922 -0.002116843 12 8 -0.002601576 -0.000380302 -0.000667602 13 8 -0.000378191 -0.000616426 -0.000416652 14 6 0.000984664 0.000622519 0.001120356 15 1 0.000091727 0.000068763 0.000131631 16 1 0.000076637 0.000059172 0.000056961 17 6 0.001300429 0.000611534 0.000947261 18 1 0.000087552 0.000049390 0.000033753 19 1 0.000167173 0.000045160 0.000159992 ------------------------------------------------------------------- Cartesian Forces: Max 0.002601576 RMS 0.000665204 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006085214 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 2.92421 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.549211 -1.178720 -0.233119 2 6 0 1.477537 -1.393604 0.555800 3 6 0 0.564371 -0.307339 0.942897 4 6 0 0.860476 1.046891 0.414833 5 6 0 2.033193 1.190157 -0.460497 6 6 0 2.833137 0.148484 -0.761878 7 1 0 3.231120 -1.983092 -0.507596 8 1 0 1.246971 -2.385455 0.944702 9 1 0 2.224067 2.188372 -0.856107 10 1 0 3.703085 0.256327 -1.406914 11 16 0 -2.094841 -0.295404 -0.360584 12 8 0 -1.929555 1.106114 -0.501608 13 8 0 -1.802745 -1.421892 -1.161981 14 6 0 -0.510714 -0.569973 1.716834 15 1 0 -0.741573 -1.560950 2.081172 16 1 0 -1.153376 0.192399 2.134730 17 6 0 0.079705 2.113626 0.672239 18 1 0 -0.794685 2.088217 1.309331 19 1 0 0.253262 3.090684 0.242110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347982 0.000000 3 C 2.466153 1.470948 0.000000 4 C 2.867928 2.521241 1.483398 0.000000 5 C 2.435067 2.831508 2.523776 1.470372 0.000000 6 C 1.456595 2.439665 2.874254 2.466410 1.347526 7 H 1.089657 2.133861 3.467511 3.956215 3.392162 8 H 2.130564 1.090033 2.187353 3.494444 3.921444 9 H 3.439642 3.921905 3.495652 2.185783 1.090584 10 H 2.183707 3.395229 3.961169 3.467590 2.134545 11 S 4.729028 3.848075 2.961522 3.337202 4.388340 12 O 5.035066 4.356027 3.210001 2.937284 3.963851 13 O 4.456618 3.702948 3.357972 3.959037 4.693538 14 C 3.679135 2.445304 1.350468 2.487894 3.782894 15 H 4.041201 2.698002 2.138387 3.484836 4.661330 16 H 4.603893 3.454002 2.149618 2.782769 4.229060 17 C 4.213985 3.777321 2.483793 1.346768 2.439672 18 H 4.922771 4.225385 2.778488 2.150359 3.454808 19 H 4.870835 4.658980 3.483454 2.139073 2.697001 6 7 8 9 10 6 C 0.000000 7 H 2.183270 0.000000 8 H 3.442264 2.491569 0.000000 9 H 2.130960 4.305430 5.011738 0.000000 10 H 1.088352 2.458968 4.305996 2.494730 0.000000 11 S 4.964176 5.588897 4.152082 5.006760 5.917360 12 O 4.864980 6.014632 4.936920 4.306916 5.767871 13 O 4.910964 5.107149 3.829796 5.416898 5.761126 14 C 4.223924 4.576716 2.642276 4.659133 5.310054 15 H 4.876849 4.760485 2.434272 5.610708 5.935000 16 H 4.927936 5.562235 3.717951 4.933167 6.011035 17 C 3.674216 5.301559 4.656015 2.634334 4.571796 18 H 4.605819 6.006987 4.931029 3.716452 5.564507 19 H 4.039838 5.930675 5.609741 2.429881 4.759636 11 12 13 14 15 11 S 0.000000 12 O 1.418259 0.000000 13 O 1.412987 2.615910 0.000000 14 C 2.626882 3.121515 3.268438 0.000000 15 H 3.065144 3.898112 3.415181 1.080775 0.000000 16 H 2.711254 2.896136 3.727723 1.081139 1.801855 17 C 3.405701 2.535768 4.405436 2.939639 4.020212 18 H 3.187580 2.352011 4.409584 2.704195 3.730279 19 H 4.164423 3.042421 5.153831 4.019811 5.099956 16 17 18 19 16 H 0.000000 17 C 2.711178 0.000000 18 H 2.098588 1.082169 0.000000 19 H 3.736402 1.081562 1.800582 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5567686 0.7628533 0.6572986 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2366128808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000504 0.000243 0.000353 Rot= 1.000000 -0.000025 -0.000055 0.000080 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101424975862E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.18D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129977 -0.000167204 -0.000324784 2 6 0.000040130 0.000073589 -0.000023436 3 6 0.000493339 0.000306489 0.000381566 4 6 0.000746062 0.000296308 0.000448342 5 6 0.000722213 0.000086963 0.000368967 6 6 0.000214122 -0.000139422 -0.000085331 7 1 -0.000048757 -0.000024115 -0.000058091 8 1 -0.000015459 0.000008901 -0.000010971 9 1 0.000088893 0.000005883 0.000052659 10 1 0.000006740 -0.000026624 -0.000020878 11 16 -0.001794554 -0.000853703 -0.001845364 12 8 -0.002393696 -0.000374571 -0.000572040 13 8 -0.000346348 -0.000535329 -0.000416969 14 6 0.000868992 0.000589968 0.000963200 15 1 0.000077893 0.000063626 0.000111405 16 1 0.000071323 0.000057650 0.000053677 17 6 0.001171226 0.000545440 0.000811628 18 1 0.000081496 0.000046538 0.000033371 19 1 0.000146361 0.000039611 0.000133046 ------------------------------------------------------------------- Cartesian Forces: Max 0.002393696 RMS 0.000604348 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005752474 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 3.19006 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.547787 -1.180541 -0.236465 2 6 0 1.477987 -1.392905 0.555449 3 6 0 0.569235 -0.304174 0.946957 4 6 0 0.868077 1.050271 0.419492 5 6 0 2.040838 1.191178 -0.456592 6 6 0 2.835563 0.147029 -0.762711 7 1 0 3.225637 -1.986880 -0.515106 8 1 0 1.244985 -2.384618 0.943286 9 1 0 2.235283 2.189766 -0.849495 10 1 0 3.704485 0.252944 -1.409486 11 16 0 -2.101816 -0.298818 -0.367513 12 8 0 -1.948090 1.103190 -0.505863 13 8 0 -1.805420 -1.425922 -1.165344 14 6 0 -0.501712 -0.563794 1.726547 15 1 0 -0.732864 -1.553443 2.093997 16 1 0 -1.145452 0.199891 2.140069 17 6 0 0.091930 2.118985 0.680430 18 1 0 -0.785875 2.093015 1.312694 19 1 0 0.271088 3.097711 0.256649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347850 0.000000 3 C 2.466410 1.471205 0.000000 4 C 2.868489 2.521822 1.483930 0.000000 5 C 2.435263 2.831698 2.524212 1.470628 0.000000 6 C 1.456775 2.439664 2.874507 2.466668 1.347420 7 H 1.089635 2.133817 3.467794 3.956748 3.392230 8 H 2.130471 1.090047 2.187441 3.494980 3.921653 9 H 3.439831 3.922104 3.496097 2.185870 1.090578 10 H 2.183760 3.395156 3.961438 3.467867 2.134481 11 S 4.734282 3.855370 2.976974 3.355546 4.403363 12 O 5.049843 4.369769 3.229285 2.964773 3.990203 13 O 4.457964 3.707152 3.370329 3.973767 4.705873 14 C 3.678755 2.445016 1.349848 2.487955 3.782933 15 H 4.041384 2.698289 2.138185 3.485155 4.661746 16 H 4.603642 3.454048 2.148895 2.781696 4.228208 17 C 4.214120 3.777585 2.484061 1.346344 2.439649 18 H 4.922334 4.224941 2.777878 2.149577 3.454561 19 H 4.871341 4.659562 3.483998 2.138907 2.697331 6 7 8 9 10 6 C 0.000000 7 H 2.183355 0.000000 8 H 3.442325 2.491603 0.000000 9 H 2.130878 4.305461 5.011960 0.000000 10 H 1.088375 2.458866 4.305974 2.494679 0.000000 11 S 4.973195 5.590447 4.155700 5.023523 5.924802 12 O 4.885033 6.026282 4.945763 4.335821 5.787146 13 O 4.916809 5.103824 3.830195 5.431413 5.765175 14 C 4.223633 4.576386 2.641940 4.659316 5.309788 15 H 4.877095 4.760779 2.434517 5.611208 5.935275 16 H 4.927211 5.562224 3.718355 4.932187 6.010328 17 C 3.674069 5.301656 4.656294 2.634320 4.571696 18 H 4.605320 6.006549 4.930523 3.716425 5.564122 19 H 4.040068 5.931107 5.610337 2.430222 4.759928 11 12 13 14 15 11 S 0.000000 12 O 1.417180 0.000000 13 O 1.412356 2.617571 0.000000 14 C 2.648704 3.139188 3.287241 0.000000 15 H 3.083366 3.910721 3.433648 1.080674 0.000000 16 H 2.729709 2.908803 3.742269 1.081026 1.801813 17 C 3.428772 2.569205 4.424159 2.940081 4.020595 18 H 3.205567 2.374373 4.423015 2.703823 3.729598 19 H 4.190067 3.079657 5.176602 4.020502 5.100686 16 17 18 19 16 H 0.000000 17 C 2.710090 0.000000 18 H 2.097085 1.082115 0.000000 19 H 3.735133 1.081477 1.800504 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500330 0.7584714 0.6541888 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8378373642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000505 0.000247 0.000337 Rot= 1.000000 -0.000024 -0.000052 0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104316214354E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.08D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000126687 -0.000153571 -0.000303373 2 6 0.000026906 0.000073987 -0.000031204 3 6 0.000459390 0.000291637 0.000342570 4 6 0.000704253 0.000275651 0.000410636 5 6 0.000699408 0.000081100 0.000361059 6 6 0.000217309 -0.000125902 -0.000057389 7 1 -0.000047742 -0.000021359 -0.000054081 8 1 -0.000016389 0.000009250 -0.000011640 9 1 0.000086545 0.000004519 0.000052722 10 1 0.000009097 -0.000024314 -0.000015768 11 16 -0.001655701 -0.000818401 -0.001592875 12 8 -0.002197183 -0.000368541 -0.000486667 13 8 -0.000315410 -0.000459856 -0.000413501 14 6 0.000764045 0.000553414 0.000823448 15 1 0.000065672 0.000058350 0.000093514 16 1 0.000065950 0.000055303 0.000050000 17 6 0.001056072 0.000489711 0.000690704 18 1 0.000075615 0.000044009 0.000031539 19 1 0.000128848 0.000035013 0.000110306 ------------------------------------------------------------------- Cartesian Forces: Max 0.002197183 RMS 0.000547700 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005581188 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 3.45592 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.546289 -1.182380 -0.239891 2 6 0 1.478302 -1.392136 0.554969 3 6 0 0.574212 -0.300845 0.950941 4 6 0 0.875981 1.053722 0.424174 5 6 0 2.048950 1.192251 -0.452388 6 6 0 2.838296 0.145558 -0.763306 7 1 0 3.219862 -1.990780 -0.522812 8 1 0 1.242658 -2.383708 0.941600 9 1 0 2.247284 2.191238 -0.842301 10 1 0 3.706344 0.249529 -1.411605 11 16 0 -2.108912 -0.302448 -0.374088 12 8 0 -1.966855 1.100068 -0.509845 13 8 0 -1.808105 -1.429729 -1.169005 14 6 0 -0.493003 -0.557417 1.735705 15 1 0 -0.724762 -1.545813 2.105858 16 1 0 -1.137288 0.207662 2.145533 17 6 0 0.104096 2.124330 0.688109 18 1 0 -0.776721 2.098106 1.316085 19 1 0 0.288480 3.104438 0.270003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347736 0.000000 3 C 2.466632 1.471424 0.000000 4 C 2.868983 2.522324 1.484385 0.000000 5 C 2.435440 2.831865 2.524583 1.470852 0.000000 6 C 1.456932 2.439658 2.874717 2.466891 1.347332 7 H 1.089614 2.133780 3.468040 3.957216 3.392297 8 H 2.130391 1.090059 2.187516 3.495441 3.921835 9 H 3.440000 3.922277 3.496479 2.185949 1.090571 10 H 2.183805 3.395091 3.961665 3.468107 2.134426 11 S 4.739533 3.862469 2.992467 3.374315 4.419057 12 O 5.064673 4.383380 3.248611 2.992700 4.017274 13 O 4.459279 3.711330 3.382895 3.988742 4.718600 14 C 3.678430 2.444778 1.349307 2.487971 3.782936 15 H 4.041583 2.698586 2.138016 3.485402 4.662091 16 H 4.603390 3.454064 2.148222 2.780674 4.227377 17 C 4.214239 3.777790 2.484263 1.345982 2.439664 18 H 4.921894 4.224478 2.777285 2.148876 3.454343 19 H 4.871806 4.660048 3.484432 2.138775 2.697695 6 7 8 9 10 6 C 0.000000 7 H 2.183431 0.000000 8 H 3.442376 2.491633 0.000000 9 H 2.130808 4.305492 5.012156 0.000000 10 H 1.088397 2.458781 4.305957 2.494633 0.000000 11 S 4.982676 5.591817 4.158809 5.041243 5.932817 12 O 4.905589 6.037843 4.954227 4.365793 5.807045 13 O 4.922921 5.100274 3.830389 5.446495 5.769567 14 C 4.223361 4.576112 2.641678 4.659441 5.309542 15 H 4.877317 4.761088 2.434811 5.611618 5.935528 16 H 4.926507 5.562191 3.718708 4.931233 6.009638 17 C 3.673961 5.301741 4.656499 2.634367 4.571637 18 H 4.604851 6.006098 4.929988 3.716438 5.563758 19 H 4.040329 5.931509 5.610815 2.430651 4.760262 11 12 13 14 15 11 S 0.000000 12 O 1.416214 0.000000 13 O 1.411786 2.619077 0.000000 14 C 2.669718 3.156262 3.305716 0.000000 15 H 3.100316 3.922421 3.451352 1.080580 0.000000 16 H 2.748228 2.921576 3.757287 1.080929 1.801784 17 C 3.451799 2.602507 4.442602 2.940365 4.020817 18 H 3.223984 2.397190 4.436782 2.703401 3.728885 19 H 4.215354 3.116440 5.198565 4.020967 5.101162 16 17 18 19 16 H 0.000000 17 C 2.709010 0.000000 18 H 2.095655 1.082072 0.000000 19 H 3.733864 1.081398 1.800457 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5436550 0.7540765 0.6510130 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4431507537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000507 0.000252 0.000322 Rot= 1.000000 -0.000022 -0.000049 0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106935723665E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=1.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119752 -0.000139257 -0.000278745 2 6 0.000012706 0.000072777 -0.000041091 3 6 0.000422521 0.000275030 0.000301833 4 6 0.000659744 0.000255687 0.000371378 5 6 0.000672284 0.000074586 0.000348326 6 6 0.000220544 -0.000112888 -0.000029920 7 1 -0.000045901 -0.000018513 -0.000049480 8 1 -0.000017422 0.000009469 -0.000012730 9 1 0.000083424 0.000002938 0.000051815 10 1 0.000011429 -0.000022122 -0.000010830 11 16 -0.001523297 -0.000780719 -0.001364226 12 8 -0.002014274 -0.000361687 -0.000410368 13 8 -0.000286324 -0.000391647 -0.000406061 14 6 0.000670271 0.000515597 0.000700736 15 1 0.000055086 0.000053264 0.000078000 16 1 0.000060741 0.000052463 0.000046130 17 6 0.000954037 0.000442232 0.000584899 18 1 0.000070036 0.000041686 0.000028883 19 1 0.000114144 0.000031106 0.000091451 ------------------------------------------------------------------- Cartesian Forces: Max 0.002014274 RMS 0.000495800 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005560868 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 3.72177 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.544750 -1.184219 -0.243342 2 6 0 1.478450 -1.391306 0.554309 3 6 0 0.579244 -0.297371 0.954785 4 6 0 0.884141 1.057237 0.428823 5 6 0 2.057504 1.193362 -0.447920 6 6 0 2.841369 0.144081 -0.763617 7 1 0 3.213880 -1.994753 -0.530597 8 1 0 1.239926 -2.382743 0.939551 9 1 0 2.260018 2.192757 -0.834607 10 1 0 3.708728 0.246099 -1.413181 11 16 0 -2.116113 -0.306288 -0.380285 12 8 0 -1.985841 1.096741 -0.513537 13 8 0 -1.810794 -1.433299 -1.172952 14 6 0 -0.484592 -0.550870 1.744307 15 1 0 -0.717257 -1.538092 2.116768 16 1 0 -1.128924 0.215680 2.151080 17 6 0 0.116233 2.129688 0.695281 18 1 0 -0.767267 2.103498 1.319418 19 1 0 0.305559 3.110935 0.282272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347638 0.000000 3 C 2.466824 1.471613 0.000000 4 C 2.869417 2.522758 1.484776 0.000000 5 C 2.435601 2.832009 2.524899 1.471050 0.000000 6 C 1.457069 2.439649 2.874890 2.467085 1.347257 7 H 1.089594 2.133749 3.468252 3.957627 3.392362 8 H 2.130320 1.090070 2.187581 3.495838 3.921994 9 H 3.440150 3.922427 3.496807 2.186023 1.090563 10 H 2.183845 3.395033 3.961854 3.468316 2.134380 11 S 4.744804 3.869316 3.007896 3.393432 4.435380 12 O 5.079571 4.396815 3.267902 3.020993 4.045031 13 O 4.460604 3.715417 3.395568 4.003889 4.731675 14 C 3.678151 2.444578 1.348834 2.487957 3.782916 15 H 4.041787 2.698881 2.137875 3.485594 4.662378 16 H 4.603136 3.454054 2.147600 2.779716 4.226581 17 C 4.214343 3.777950 2.484418 1.345672 2.439702 18 H 4.921459 4.224014 2.776729 2.148248 3.454151 19 H 4.872226 4.660455 3.484785 2.138670 2.698068 6 7 8 9 10 6 C 0.000000 7 H 2.183501 0.000000 8 H 3.442418 2.491659 0.000000 9 H 2.130746 4.305521 5.012327 0.000000 10 H 1.088418 2.458709 4.305943 2.494591 0.000000 11 S 4.992634 5.593061 4.161325 5.059857 5.941446 12 O 4.926668 6.049357 4.962242 4.396778 5.827613 13 O 4.929331 5.096587 3.830275 5.462076 5.774358 14 C 4.223109 4.575880 2.641468 4.659524 5.309314 15 H 4.877514 4.761399 2.435127 5.611953 5.935758 16 H 4.925831 5.562136 3.719013 4.930323 6.008974 17 C 3.673879 5.301812 4.656650 2.634454 4.571601 18 H 4.604411 6.005643 4.929450 3.716483 5.563413 19 H 4.040598 5.931874 5.611199 2.431127 4.760609 11 12 13 14 15 11 S 0.000000 12 O 1.415351 0.000000 13 O 1.411274 2.620414 0.000000 14 C 2.689902 3.172732 3.323837 0.000000 15 H 3.115993 3.933212 3.468294 1.080495 0.000000 16 H 2.766731 2.934410 3.772701 1.080846 1.801767 17 C 3.474794 2.635705 4.460785 2.940550 4.020938 18 H 3.242753 2.420374 4.450819 2.702980 3.728196 19 H 4.240388 3.152904 5.219836 4.021280 5.101468 16 17 18 19 16 H 0.000000 17 C 2.707987 0.000000 18 H 2.094353 1.082037 0.000000 19 H 3.732652 1.081327 1.800433 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5376506 0.7496774 0.6477738 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0530974014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 -0.000045 0.000087 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109308440465E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110040 -0.000124804 -0.000252539 2 6 -0.000001685 0.000070428 -0.000052041 3 6 0.000384555 0.000257518 0.000261066 4 6 0.000614262 0.000236577 0.000332034 5 6 0.000642129 0.000067827 0.000332196 6 6 0.000223701 -0.000100825 -0.000003761 7 1 -0.000043420 -0.000015721 -0.000044604 8 1 -0.000018480 0.000009637 -0.000014104 9 1 0.000079730 0.000001270 0.000050188 10 1 0.000013671 -0.000020100 -0.000006167 11 16 -0.001398496 -0.000741150 -0.001161472 12 8 -0.001845705 -0.000353776 -0.000342086 13 8 -0.000259634 -0.000331401 -0.000394823 14 6 0.000587343 0.000478300 0.000593909 15 1 0.000046027 0.000048553 0.000064719 16 1 0.000055830 0.000049358 0.000042199 17 6 0.000863666 0.000401136 0.000493474 18 1 0.000064800 0.000039467 0.000025828 19 1 0.000101747 0.000027707 0.000075985 ------------------------------------------------------------------- Cartesian Forces: Max 0.001845705 RMS 0.000448760 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005671424 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 3.98762 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.543210 -1.186044 -0.246768 2 6 0 1.478403 -1.390425 0.553424 3 6 0 0.584281 -0.293773 0.958425 4 6 0 0.892514 1.060807 0.433387 5 6 0 2.066474 1.194500 -0.443226 6 6 0 2.844813 0.142609 -0.763601 7 1 0 3.207773 -1.998763 -0.538350 8 1 0 1.236736 -2.381739 0.937054 9 1 0 2.273426 2.194295 -0.826490 10 1 0 3.711698 0.242670 -1.414134 11 16 0 -2.123404 -0.310329 -0.386092 12 8 0 -2.005038 1.093207 -0.516914 13 8 0 -1.813486 -1.436631 -1.177167 14 6 0 -0.476478 -0.544176 1.752353 15 1 0 -0.710334 -1.530298 2.126753 16 1 0 -1.120397 0.223922 2.156668 17 6 0 0.128361 2.135077 0.701956 18 1 0 -0.757552 2.109188 1.322626 19 1 0 0.322422 3.117256 0.293556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347551 0.000000 3 C 2.466990 1.471776 0.000000 4 C 2.869799 2.523135 1.485112 0.000000 5 C 2.435747 2.832133 2.525169 1.471226 0.000000 6 C 1.457189 2.439636 2.875032 2.467253 1.347192 7 H 1.089576 2.133722 3.468435 3.957988 3.392425 8 H 2.130257 1.090081 2.187638 3.496182 3.922133 9 H 3.440284 3.922556 3.497087 2.186093 1.090555 10 H 2.183880 3.394980 3.962013 3.468498 2.134340 11 S 4.750113 3.875862 3.023170 3.412817 4.452286 12 O 5.094558 4.410035 3.287082 3.049579 4.073438 13 O 4.461977 3.719356 3.408249 4.019143 4.745062 14 C 3.677906 2.444407 1.348419 2.487927 3.782878 15 H 4.041987 2.699165 2.137758 3.485747 4.662614 16 H 4.602882 3.454022 2.147026 2.778827 4.225827 17 C 4.214430 3.778074 2.484542 1.345406 2.439755 18 H 4.921035 4.223560 2.776217 2.147689 3.453984 19 H 4.872602 4.660796 3.485074 2.138585 2.698436 6 7 8 9 10 6 C 0.000000 7 H 2.183564 0.000000 8 H 3.442451 2.491681 0.000000 9 H 2.130693 4.305550 5.012474 0.000000 10 H 1.088437 2.458650 4.305931 2.494553 0.000000 11 S 5.003083 5.594233 4.163171 5.079292 5.950722 12 O 4.948287 6.060869 4.969745 4.428712 5.848888 13 O 4.936070 5.092850 3.829754 5.478088 5.779607 14 C 4.222875 4.575681 2.641298 4.659574 5.309104 15 H 4.877687 4.761701 2.435450 5.612224 5.935963 16 H 4.925187 5.562060 3.719275 4.929466 6.008337 17 C 3.673812 5.301865 4.656758 2.634570 4.571580 18 H 4.603999 6.005190 4.928923 3.716554 5.563088 19 H 4.040862 5.932198 5.611507 2.431621 4.760951 11 12 13 14 15 11 S 0.000000 12 O 1.414581 0.000000 13 O 1.410816 2.621584 0.000000 14 C 2.709243 3.188588 3.341580 0.000000 15 H 3.130412 3.943097 3.484481 1.080416 0.000000 16 H 2.785153 2.947251 3.788438 1.080776 1.801759 17 C 3.497758 2.668807 4.478724 2.940674 4.020998 18 H 3.261799 2.443839 4.465064 2.702593 3.727560 19 H 4.265246 3.189155 5.240517 4.021494 5.101662 16 17 18 19 16 H 0.000000 17 C 2.707046 0.000000 18 H 2.093206 1.082009 0.000000 19 H 3.731527 1.081261 1.800425 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5320345 0.7452820 0.6444743 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6682239638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000513 0.000262 0.000291 Rot= 1.000000 -0.000019 -0.000041 0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111458604392E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.89D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.36D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098510 -0.000110664 -0.000226163 2 6 -0.000015488 0.000067362 -0.000063051 3 6 0.000346997 0.000239748 0.000221732 4 6 0.000569159 0.000218448 0.000293855 5 6 0.000610124 0.000061171 0.000314054 6 6 0.000226475 -0.000090001 0.000020363 7 1 -0.000040499 -0.000013083 -0.000039731 8 1 -0.000019448 0.000009829 -0.000015599 9 1 0.000075659 -0.000000380 0.000048085 10 1 0.000015732 -0.000018278 -0.000001873 11 16 -0.001281931 -0.000700225 -0.000984647 12 8 -0.001691174 -0.000344794 -0.000280958 13 8 -0.000235589 -0.000278993 -0.000380189 14 6 0.000514474 0.000442512 0.000501415 15 1 0.000038339 0.000044290 0.000053440 16 1 0.000051278 0.000046132 0.000038297 17 6 0.000783318 0.000364958 0.000415000 18 1 0.000059895 0.000037284 0.000022619 19 1 0.000091189 0.000024685 0.000063353 ------------------------------------------------------------------- Cartesian Forces: Max 0.001691174 RMS 0.000406416 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005891122 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 4.25347 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.541702 -1.187842 -0.250126 2 6 0 1.478138 -1.389502 0.552279 3 6 0 0.589277 -0.290069 0.961810 4 6 0 0.901059 1.064422 0.437821 5 6 0 2.075834 1.195654 -0.438336 6 6 0 2.848653 0.141150 -0.763222 7 1 0 3.201619 -2.002778 -0.545982 8 1 0 1.233046 -2.380708 0.934039 9 1 0 2.287451 2.195829 -0.818020 10 1 0 3.715305 0.239252 -1.414396 11 16 0 -2.130770 -0.314556 -0.391509 12 8 0 -2.024432 1.089470 -0.519950 13 8 0 -1.816181 -1.439726 -1.181623 14 6 0 -0.468662 -0.537355 1.759847 15 1 0 -0.703972 -1.522444 2.135843 16 1 0 -1.111738 0.232367 2.162254 17 6 0 0.140489 2.140506 0.708142 18 1 0 -0.747620 2.115160 1.325648 19 1 0 0.339137 3.123442 0.303950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347475 0.000000 3 C 2.467134 1.471918 0.000000 4 C 2.870135 2.523463 1.485403 0.000000 5 C 2.435880 2.832241 2.525398 1.471383 0.000000 6 C 1.457295 2.439621 2.875147 2.467399 1.347137 7 H 1.089560 2.133699 3.468593 3.958303 3.392484 8 H 2.130201 1.090092 2.187688 3.496480 3.922253 9 H 3.440403 3.922665 3.497325 2.186161 1.090546 10 H 2.183911 3.394932 3.962144 3.468658 2.134306 11 S 4.755482 3.882069 3.038211 3.432399 4.469725 12 O 5.109651 4.423005 3.306087 3.078385 4.102452 13 O 4.463437 3.723100 3.420854 4.034446 4.758727 14 C 3.677691 2.444259 1.348053 2.487886 3.782828 15 H 4.042179 2.699436 2.137661 3.485869 4.662808 16 H 4.602629 3.453974 2.146498 2.778010 4.225116 17 C 4.214499 3.778168 2.484643 1.345175 2.439818 18 H 4.920623 4.223121 2.775752 2.147191 3.453842 19 H 4.872932 4.661079 3.485313 2.138514 2.698791 6 7 8 9 10 6 C 0.000000 7 H 2.183622 0.000000 8 H 3.442478 2.491701 0.000000 9 H 2.130646 4.305578 5.012601 0.000000 10 H 1.088456 2.458600 4.305920 2.494518 0.000000 11 S 5.014030 5.595384 4.164291 5.099473 5.960670 12 O 4.970458 6.072420 4.976684 4.461526 5.870901 13 O 4.943168 5.089143 3.828741 5.494476 5.785368 14 C 4.222656 4.575507 2.641158 4.659597 5.308909 15 H 4.877835 4.761990 2.435773 5.612439 5.936142 16 H 4.924574 5.561965 3.719500 4.928661 6.007729 17 C 3.673756 5.301900 4.656832 2.634706 4.571568 18 H 4.603615 6.004740 4.928410 3.716649 5.562784 19 H 4.041113 5.932480 5.611751 2.432121 4.761278 11 12 13 14 15 11 S 0.000000 12 O 1.413894 0.000000 13 O 1.410409 2.622597 0.000000 14 C 2.727742 3.203819 3.358917 0.000000 15 H 3.143605 3.952081 3.499919 1.080345 0.000000 16 H 2.803436 2.960042 3.804424 1.080717 1.801757 17 C 3.520679 2.701808 4.496424 2.940763 4.021026 18 H 3.281045 2.467493 4.479447 2.702255 3.726994 19 H 4.289981 3.225261 5.260687 4.021643 5.101781 16 17 18 19 16 H 0.000000 17 C 2.706198 0.000000 18 H 2.092224 1.081986 0.000000 19 H 3.730503 1.081201 1.800428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5268190 0.7408975 0.6411184 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2890629972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000517 0.000267 0.000277 Rot= 1.000000 -0.000017 -0.000036 0.000091 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113408892534E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.98D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.12D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086083 -0.000097178 -0.000200707 2 6 -0.000028001 0.000063935 -0.000073288 3 6 0.000311007 0.000222201 0.000184942 4 6 0.000525444 0.000201339 0.000257795 5 6 0.000577301 0.000054857 0.000295138 6 6 0.000228465 -0.000080526 0.000041878 7 1 -0.000037327 -0.000010660 -0.000035063 8 1 -0.000020228 0.000010103 -0.000017075 9 1 0.000071383 -0.000001941 0.000045729 10 1 0.000017527 -0.000016670 0.000001988 11 16 -0.001173886 -0.000658444 -0.000832341 12 8 -0.001549747 -0.000334852 -0.000226317 13 8 -0.000214197 -0.000233846 -0.000362788 14 6 0.000450660 0.000408672 0.000421603 15 1 0.000031841 0.000040478 0.000043904 16 1 0.000047100 0.000042867 0.000034486 17 6 0.000711376 0.000332607 0.000347710 18 1 0.000055287 0.000035103 0.000019387 19 1 0.000082077 0.000021954 0.000053020 ------------------------------------------------------------------- Cartesian Forces: Max 0.001549747 RMS 0.000368436 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006211632 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 4.51932 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.540257 -1.189604 -0.253385 2 6 0 1.477645 -1.388542 0.550848 3 6 0 0.594197 -0.286278 0.964899 4 6 0 0.909742 1.068074 0.442089 5 6 0 2.085559 1.196813 -0.433276 6 6 0 2.852908 0.139711 -0.762456 7 1 0 3.195483 -2.006772 -0.553420 8 1 0 1.228833 -2.379657 0.930460 9 1 0 2.302042 2.197339 -0.809247 10 1 0 3.719584 0.235856 -1.413918 11 16 0 -2.138197 -0.318952 -0.396542 12 8 0 -2.044003 1.085539 -0.522616 13 8 0 -1.818880 -1.442593 -1.186291 14 6 0 -0.461140 -0.530425 1.766790 15 1 0 -0.698154 -1.514542 2.144071 16 1 0 -1.102980 0.240992 2.167794 17 6 0 0.152615 2.145972 0.713844 18 1 0 -0.737520 2.121387 1.328424 19 1 0 0.355752 3.129518 0.313531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347408 0.000000 3 C 2.467258 1.472041 0.000000 4 C 2.870431 2.523748 1.485654 0.000000 5 C 2.436001 2.832334 2.525592 1.471524 0.000000 6 C 1.457389 2.439605 2.875239 2.467526 1.347090 7 H 1.089544 2.133679 3.468730 3.958577 3.392540 8 H 2.130152 1.090102 2.187735 3.496737 3.922358 9 H 3.440511 3.922758 3.497526 2.186226 1.090537 10 H 2.183939 3.394888 3.962252 3.468799 2.134277 11 S 4.760931 3.887915 3.052961 3.452112 4.487651 12 O 5.124861 4.435697 3.324859 3.107341 4.132027 13 O 4.465019 3.726614 3.433311 4.049746 4.772645 14 C 3.677500 2.444130 1.347729 2.487840 3.782766 15 H 4.042361 2.699692 2.137580 3.485968 4.662963 16 H 4.602378 3.453914 2.146015 2.777260 4.224446 17 C 4.214550 3.778235 2.484726 1.344975 2.439889 18 H 4.920224 4.222699 2.775333 2.146749 3.453723 19 H 4.873220 4.661312 3.485513 2.138453 2.699130 6 7 8 9 10 6 C 0.000000 7 H 2.183676 0.000000 8 H 3.442499 2.491718 0.000000 9 H 2.130605 4.305605 5.012709 0.000000 10 H 1.088473 2.458560 4.305910 2.494488 0.000000 11 S 5.025475 5.596561 4.164652 5.120330 5.971304 12 O 4.993181 6.084041 4.983018 4.495149 5.893668 13 O 4.950650 5.085535 3.827176 5.511195 5.791683 14 C 4.222451 4.575355 2.641045 4.659597 5.308724 15 H 4.877960 4.762264 2.436094 5.612604 5.936294 16 H 4.923990 5.561856 3.719697 4.927905 6.007147 17 C 3.673709 5.301914 4.656875 2.634859 4.571563 18 H 4.603260 6.004295 4.927912 3.716766 5.562504 19 H 4.041347 5.932719 5.611941 2.432619 4.761589 11 12 13 14 15 11 S 0.000000 12 O 1.413281 0.000000 13 O 1.410047 2.623470 0.000000 14 C 2.745405 3.218412 3.375825 0.000000 15 H 3.155610 3.960170 3.514614 1.080279 0.000000 16 H 2.821530 2.972724 3.820583 1.080669 1.801761 17 C 3.543533 2.734681 4.513879 2.940832 4.021034 18 H 3.300404 2.491231 4.493894 2.701973 3.726501 19 H 4.314619 3.261260 5.280406 4.021748 5.101851 16 17 18 19 16 H 0.000000 17 C 2.705446 0.000000 18 H 2.091409 1.081968 0.000000 19 H 3.729581 1.081146 1.800439 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220143 0.7365302 0.6377106 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9161155910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000521 0.000271 0.000262 Rot= 1.000000 -0.000016 -0.000031 0.000093 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115179948873E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073548 -0.000084564 -0.000176921 2 6 -0.000038679 0.000060405 -0.000082169 3 6 0.000277360 0.000205216 0.000151433 4 6 0.000483786 0.000185254 0.000224480 5 6 0.000544488 0.000049023 0.000276400 6 6 0.000229326 -0.000072376 0.000060470 7 1 -0.000034077 -0.000008472 -0.000030744 8 1 -0.000020740 0.000010488 -0.000018423 9 1 0.000067042 -0.000003378 0.000043309 10 1 0.000018976 -0.000015275 0.000005376 11 16 -0.001074380 -0.000616306 -0.000702298 12 8 -0.001420156 -0.000324114 -0.000177626 13 8 -0.000195325 -0.000195129 -0.000343353 14 6 0.000394863 0.000376879 0.000352895 15 1 0.000026368 0.000037078 0.000035856 16 1 0.000043282 0.000039613 0.000030811 17 6 0.000646402 0.000303290 0.000289825 18 1 0.000050925 0.000032908 0.000016169 19 1 0.000074089 0.000019459 0.000044508 ------------------------------------------------------------------- Cartesian Forces: Max 0.001420156 RMS 0.000334403 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006624578 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 4.78518 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.538900 -1.191322 -0.256521 2 6 0 1.476921 -1.387548 0.549114 3 6 0 0.599018 -0.282414 0.967665 4 6 0 0.918530 1.071752 0.446164 5 6 0 2.095629 1.197972 -0.428060 6 6 0 2.857589 0.138294 -0.761287 7 1 0 3.189420 -2.010725 -0.560620 8 1 0 1.224090 -2.378588 0.926287 9 1 0 2.317156 2.198814 -0.800204 10 1 0 3.724559 0.232486 -1.412670 11 16 0 -2.145676 -0.323499 -0.401204 12 8 0 -2.063729 1.081422 -0.524886 13 8 0 -1.821590 -1.445238 -1.191138 14 6 0 -0.453911 -0.523403 1.773189 15 1 0 -0.692855 -1.506602 2.151469 16 1 0 -1.094153 0.249774 2.173248 17 6 0 0.164724 2.151470 0.719061 18 1 0 -0.727312 2.127836 1.330889 19 1 0 0.372287 3.135498 0.322358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347349 0.000000 3 C 2.467364 1.472148 0.000000 4 C 2.870690 2.523995 1.485873 0.000000 5 C 2.436111 2.832416 2.525755 1.471652 0.000000 6 C 1.457473 2.439587 2.875311 2.467636 1.347049 7 H 1.089530 2.133661 3.468847 3.958815 3.392593 8 H 2.130108 1.090112 2.187778 3.496960 3.922450 9 H 3.440608 3.922836 3.497693 2.186289 1.090528 10 H 2.183964 3.394846 3.962338 3.468923 2.134252 11 S 4.766476 3.893393 3.067382 3.471904 4.506025 12 O 5.140192 4.448088 3.343348 3.136384 4.162116 13 O 4.466750 3.729877 3.445567 4.065004 4.786799 14 C 3.677329 2.444017 1.347443 2.487791 3.782695 15 H 4.042531 2.699934 2.137513 3.486049 4.663082 16 H 4.602130 3.453846 2.145572 2.776573 4.223812 17 C 4.214584 3.778278 2.484795 1.344800 2.439967 18 H 4.919839 4.222291 2.774957 2.146357 3.453628 19 H 4.873467 4.661500 3.485679 2.138401 2.699453 6 7 8 9 10 6 C 0.000000 7 H 2.183727 0.000000 8 H 3.442516 2.491734 0.000000 9 H 2.130569 4.305632 5.012801 0.000000 10 H 1.088490 2.458528 4.305900 2.494462 0.000000 11 S 5.037417 5.597803 4.164245 5.141803 5.982628 12 O 5.016447 6.095755 4.988720 4.529516 5.917189 13 O 4.958534 5.082081 3.825022 5.528215 5.798586 14 C 4.222255 4.575221 2.640955 4.659574 5.308547 15 H 4.878061 4.762523 2.436413 5.612722 5.936418 16 H 4.923432 5.561734 3.719872 4.927190 6.006587 17 C 3.673667 5.301909 4.656889 2.635028 4.571564 18 H 4.602933 6.003856 4.927426 3.716905 5.562250 19 H 4.041565 5.932917 5.612080 2.433114 4.761883 11 12 13 14 15 11 S 0.000000 12 O 1.412734 0.000000 13 O 1.409726 2.624221 0.000000 14 C 2.762248 3.232356 3.392279 0.000000 15 H 3.166474 3.967372 3.528573 1.080218 0.000000 16 H 2.839391 2.985237 3.836838 1.080629 1.801769 17 C 3.566288 2.767383 4.531072 2.940890 4.021035 18 H 3.319780 2.514934 4.508317 2.701748 3.726080 19 H 4.339164 3.297154 5.299709 4.021824 5.101889 16 17 18 19 16 H 0.000000 17 C 2.704787 0.000000 18 H 2.090754 1.081952 0.000000 19 H 3.728758 1.081096 1.800454 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5176276 0.7321851 0.6342556 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5498356390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000524 0.000276 0.000248 Rot= 1.000000 -0.000014 -0.000026 0.000094 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116790190972E-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=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061489 -0.000072919 -0.000155250 2 6 -0.000047220 0.000056951 -0.000089360 3 6 0.000246533 0.000188972 0.000121581 4 6 0.000444559 0.000170153 0.000194218 5 6 0.000512308 0.000043728 0.000258515 6 6 0.000228817 -0.000065446 0.000076042 7 1 -0.000030879 -0.000006516 -0.000026842 8 1 -0.000020935 0.000010996 -0.000019571 9 1 0.000062740 -0.000004689 0.000040961 10 1 0.000020034 -0.000014077 0.000008290 11 16 -0.000983232 -0.000574286 -0.000591883 12 8 -0.001301039 -0.000312737 -0.000134410 13 8 -0.000178758 -0.000161935 -0.000322616 14 6 0.000346092 0.000347074 0.000293845 15 1 0.000021765 0.000034039 0.000029071 16 1 0.000039790 0.000036406 0.000027316 17 6 0.000587163 0.000276428 0.000239680 18 1 0.000046772 0.000030699 0.000012983 19 1 0.000066978 0.000017159 0.000037430 ------------------------------------------------------------------- Cartesian Forces: Max 0.001301039 RMS 0.000303874 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007143852 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 5.05103 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.537650 -1.192989 -0.259523 2 6 0 1.475972 -1.386522 0.547072 3 6 0 0.603721 -0.278492 0.970091 4 6 0 0.927400 1.075446 0.450028 5 6 0 2.106027 1.199125 -0.422695 6 6 0 2.862698 0.136902 -0.759705 7 1 0 3.183470 -2.014621 -0.567555 8 1 0 1.218827 -2.377500 0.921510 9 1 0 2.332762 2.200246 -0.790903 10 1 0 3.730237 0.229147 -1.410636 11 16 0 -2.153198 -0.328176 -0.405510 12 8 0 -2.083579 1.077132 -0.526736 13 8 0 -1.824315 -1.447669 -1.196137 14 6 0 -0.446967 -0.516307 1.779049 15 1 0 -0.688054 -1.498637 2.158068 16 1 0 -1.085284 0.258689 2.178575 17 6 0 0.176795 2.156985 0.723784 18 1 0 -0.717064 2.134464 1.332965 19 1 0 0.388745 3.141389 0.330472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347297 0.000000 3 C 2.467455 1.472242 0.000000 4 C 2.870917 2.524210 1.486062 0.000000 5 C 2.436213 2.832487 2.525891 1.471769 0.000000 6 C 1.457549 2.439568 2.875364 2.467732 1.347013 7 H 1.089517 2.133647 3.468948 3.959020 3.392644 8 H 2.130069 1.090121 2.187818 3.497150 3.922531 9 H 3.440696 3.922903 3.497831 2.186350 1.090518 10 H 2.183987 3.394807 3.962405 3.469033 2.134232 11 S 4.772134 3.898511 3.081453 3.491731 4.524813 12 O 5.155639 4.460164 3.361517 3.165449 4.192673 13 O 4.468651 3.732882 3.457583 4.080185 4.801179 14 C 3.677174 2.443918 1.347188 2.487741 3.782612 15 H 4.042688 2.700164 2.137457 3.486114 4.663168 16 H 4.601885 3.453775 2.145167 2.775944 4.223209 17 C 4.214600 3.778297 2.484851 1.344648 2.440050 18 H 4.919464 4.221893 2.774619 2.146010 3.453555 19 H 4.873676 4.661647 3.485816 2.138355 2.699760 6 7 8 9 10 6 C 0.000000 7 H 2.183774 0.000000 8 H 3.442529 2.491749 0.000000 9 H 2.130539 4.305658 5.012880 0.000000 10 H 1.088505 2.458503 4.305890 2.494441 0.000000 11 S 5.049848 5.599141 4.163083 5.163844 5.994639 12 O 5.040235 6.107570 4.993775 4.564564 5.941449 13 O 4.966833 5.078825 3.822267 5.545520 5.806098 14 C 4.222065 4.575103 2.640886 4.659528 5.308373 15 H 4.878137 4.762767 2.436733 5.612797 5.936512 16 H 4.922894 5.561604 3.720032 4.926508 6.006044 17 C 3.673629 5.301882 4.656874 2.635212 4.571571 18 H 4.602632 6.003420 4.926945 3.717066 5.562021 19 H 4.041766 5.933075 5.612174 2.433605 4.762161 11 12 13 14 15 11 S 0.000000 12 O 1.412244 0.000000 13 O 1.409439 2.624869 0.000000 14 C 2.778294 3.245642 3.408262 0.000000 15 H 3.176249 3.973694 3.541804 1.080162 0.000000 16 H 2.856983 2.997524 3.853117 1.080597 1.801779 17 C 3.588899 2.799852 4.547974 2.940944 4.021033 18 H 3.339068 2.538465 4.522615 2.701579 3.725729 19 H 4.363602 3.332919 5.318611 4.021881 5.101906 16 17 18 19 16 H 0.000000 17 C 2.704217 0.000000 18 H 2.090257 1.081939 0.000000 19 H 3.728030 1.081050 1.800473 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5136641 0.7278661 0.6307586 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1906208180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000528 0.000279 0.000233 Rot= 1.000000 -0.000013 -0.000021 0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118255818091E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.42D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050274 -0.000062276 -0.000135847 2 6 -0.000053521 0.000053659 -0.000094781 3 6 0.000218701 0.000173573 0.000095457 4 6 0.000407931 0.000155973 0.000167067 5 6 0.000481171 0.000038965 0.000241883 6 6 0.000226841 -0.000059567 0.000088700 7 1 -0.000027826 -0.000004769 -0.000023386 8 1 -0.000020805 0.000011617 -0.000020491 9 1 0.000058542 -0.000005891 0.000038776 10 1 0.000020694 -0.000013057 0.000010760 11 16 -0.000900067 -0.000532834 -0.000498409 12 8 -0.001191110 -0.000300827 -0.000096210 13 8 -0.000164262 -0.000133392 -0.000301233 14 6 0.000303474 0.000319127 0.000243216 15 1 0.000017907 0.000031308 0.000023351 16 1 0.000036595 0.000033266 0.000024011 17 6 0.000532657 0.000251609 0.000195839 18 1 0.000042800 0.000028483 0.000009830 19 1 0.000060550 0.000015031 0.000031467 ------------------------------------------------------------------- Cartesian Forces: Max 0.001191110 RMS 0.000276417 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007786322 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 5.31688 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.536523 -1.194603 -0.262385 2 6 0 1.474811 -1.385465 0.544722 3 6 0 0.608300 -0.274524 0.972169 4 6 0 0.936329 1.079148 0.453669 5 6 0 2.116741 1.200269 -0.417176 6 6 0 2.868237 0.135537 -0.757707 7 1 0 3.177663 -2.018448 -0.574217 8 1 0 1.213068 -2.376388 0.916132 9 1 0 2.348838 2.201632 -0.781336 10 1 0 3.736619 0.225841 -1.407811 11 16 0 -2.160761 -0.332964 -0.409480 12 8 0 -2.103523 1.072681 -0.528140 13 8 0 -1.827064 -1.449893 -1.201259 14 6 0 -0.440300 -0.509155 1.784380 15 1 0 -0.683722 -1.490658 2.163900 16 1 0 -1.076401 0.267710 2.183743 17 6 0 0.188795 2.162503 0.727993 18 1 0 -0.706855 2.141229 1.334564 19 1 0 0.405111 3.147187 0.337891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347250 0.000000 3 C 2.467531 1.472325 0.000000 4 C 2.871114 2.524395 1.486228 0.000000 5 C 2.436306 2.832550 2.526002 1.471874 0.000000 6 C 1.457617 2.439550 2.875402 2.467814 1.346983 7 H 1.089505 2.133634 3.469034 3.959195 3.392691 8 H 2.130036 1.090130 2.187856 3.497311 3.922603 9 H 3.440777 3.922960 3.497942 2.186410 1.090509 10 H 2.184008 3.394770 3.962454 3.469130 2.134215 11 S 4.777922 3.903286 3.095169 3.511560 4.543995 12 O 5.171192 4.471910 3.379331 3.194478 4.223650 13 O 4.470744 3.735636 3.469335 4.095263 4.815781 14 C 3.677031 2.443833 1.346960 2.487690 3.782517 15 H 4.042832 2.700383 2.137411 3.486167 4.663222 16 H 4.601643 3.453702 2.144796 2.775368 4.222630 17 C 4.214597 3.778293 2.484896 1.344514 2.440139 18 H 4.919098 4.221503 2.774316 2.145704 3.453505 19 H 4.873847 4.661756 3.485930 2.138313 2.700054 6 7 8 9 10 6 C 0.000000 7 H 2.183818 0.000000 8 H 3.442541 2.491765 0.000000 9 H 2.130513 4.305685 5.012947 0.000000 10 H 1.088521 2.458484 4.305881 2.494425 0.000000 11 S 5.062764 5.600604 4.161196 5.186418 6.007330 12 O 5.064517 6.119487 4.998177 4.600234 5.966424 13 O 4.975559 5.075798 3.818918 5.563104 5.814234 14 C 4.221877 4.574997 2.640841 4.659458 5.308196 15 H 4.878187 4.762997 2.437059 5.612828 5.936573 16 H 4.922374 5.561467 3.720183 4.925851 6.005512 17 C 3.673596 5.301832 4.656829 2.635411 4.571583 18 H 4.602357 6.002986 4.926465 3.717249 5.561816 19 H 4.041950 5.933192 5.612222 2.434095 4.762424 11 12 13 14 15 11 S 0.000000 12 O 1.411806 0.000000 13 O 1.409183 2.625433 0.000000 14 C 2.793574 3.258261 3.423762 0.000000 15 H 3.184994 3.979149 3.554320 1.080111 0.000000 16 H 2.874274 3.009529 3.869353 1.080571 1.801790 17 C 3.611318 2.832014 4.564549 2.940998 4.021032 18 H 3.358149 2.561668 4.536676 2.701467 3.725445 19 H 4.387906 3.368505 5.337109 4.021926 5.101909 16 17 18 19 16 H 0.000000 17 C 2.703732 0.000000 18 H 2.089915 1.081929 0.000000 19 H 3.727390 1.081007 1.800494 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5101276 0.7235758 0.6272246 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8388118175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000531 0.000282 0.000218 Rot= 1.000000 -0.000011 -0.000016 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119590963837E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040084 -0.000052579 -0.000118695 2 6 -0.000057667 0.000050564 -0.000098528 3 6 0.000193841 0.000159019 0.000072906 4 6 0.000373881 0.000142637 0.000142866 5 6 0.000451311 0.000034703 0.000226688 6 6 0.000223472 -0.000054574 0.000098731 7 1 -0.000024971 -0.000003203 -0.000020361 8 1 -0.000020363 0.000012329 -0.000021173 9 1 0.000054486 -0.000007009 0.000036802 10 1 0.000020968 -0.000012190 0.000012830 11 16 -0.000824396 -0.000492335 -0.000419323 12 8 -0.001089238 -0.000288477 -0.000062571 13 8 -0.000151610 -0.000108700 -0.000279761 14 6 0.000266246 0.000292897 0.000199910 15 1 0.000014688 0.000028839 0.000018541 16 1 0.000033669 0.000030217 0.000020931 17 6 0.000482110 0.000228532 0.000157131 18 1 0.000038993 0.000026273 0.000006700 19 1 0.000054665 0.000013056 0.000026375 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089238 RMS 0.000251639 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 45 Maximum DWI gradient std dev = 0.008568744 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 5.58273 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.535531 -1.196159 -0.265109 2 6 0 1.473453 -1.384377 0.542068 3 6 0 0.612752 -0.270523 0.973899 4 6 0 0.945299 1.082848 0.457080 5 6 0 2.127766 1.201403 -0.411492 6 6 0 2.874204 0.134199 -0.755290 7 1 0 3.172021 -2.022195 -0.580609 8 1 0 1.206842 -2.375249 0.910162 9 1 0 2.365372 2.202971 -0.771481 10 1 0 3.743701 0.222570 -1.404192 11 16 0 -2.168366 -0.337845 -0.413130 12 8 0 -2.123521 1.068082 -0.529077 13 8 0 -1.829847 -1.451913 -1.206482 14 6 0 -0.433898 -0.501966 1.789196 15 1 0 -0.679832 -1.482680 2.169000 16 1 0 -1.067525 0.276808 2.188720 17 6 0 0.200688 2.168002 0.731660 18 1 0 -0.696771 2.148082 1.335584 19 1 0 0.421356 3.152885 0.344617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347209 0.000000 3 C 2.467595 1.472397 0.000000 4 C 2.871284 2.524553 1.486372 0.000000 5 C 2.436392 2.832607 2.526092 1.471971 0.000000 6 C 1.457680 2.439531 2.875423 2.467883 1.346957 7 H 1.089493 2.133624 3.469108 3.959341 3.392736 8 H 2.130007 1.090139 2.187893 3.497445 3.922666 9 H 3.440851 3.923009 3.498028 2.186469 1.090499 10 H 2.184027 3.394736 3.962486 3.469216 2.134201 11 S 4.783854 3.907746 3.108536 3.531365 4.563555 12 O 5.186833 4.483316 3.396762 3.223411 4.255002 13 O 4.473044 3.738152 3.480809 4.110217 4.830610 14 C 3.676898 2.443760 1.346755 2.487640 3.782408 15 H 4.042962 2.700594 2.137373 3.486209 4.663244 16 H 4.601404 3.453630 2.144456 2.774840 4.222068 17 C 4.214573 3.778263 2.484931 1.344396 2.440234 18 H 4.918735 4.221114 2.774044 2.145434 3.453474 19 H 4.873981 4.661828 3.486022 2.138274 2.700336 6 7 8 9 10 6 C 0.000000 7 H 2.183860 0.000000 8 H 3.442550 2.491781 0.000000 9 H 2.130491 4.305711 5.013004 0.000000 10 H 1.088535 2.458470 4.305873 2.494415 0.000000 11 S 5.076161 5.602216 4.158623 5.209504 6.020698 12 O 5.089260 6.131496 5.001925 4.636474 5.992079 13 O 4.984719 5.073029 3.814998 5.580973 5.823008 14 C 4.221688 4.574902 2.640817 4.659363 5.308013 15 H 4.878211 4.763213 2.437394 5.612818 5.936600 16 H 4.921865 5.561326 3.720331 4.925208 6.004985 17 C 3.673563 5.301757 4.656752 2.635624 4.571599 18 H 4.602102 6.002547 4.925977 3.717453 5.561633 19 H 4.042119 5.933267 5.612227 2.434586 4.762673 11 12 13 14 15 11 S 0.000000 12 O 1.411412 0.000000 13 O 1.408954 2.625928 0.000000 14 C 2.808122 3.270209 3.438773 0.000000 15 H 3.192770 3.983748 3.566141 1.080063 0.000000 16 H 2.891241 3.021203 3.885487 1.080551 1.801803 17 C 3.633487 2.863779 4.580748 2.941056 4.021038 18 H 3.376896 2.584372 4.550377 2.701411 3.725226 19 H 4.412033 3.403843 5.355183 4.021965 5.101907 16 17 18 19 16 H 0.000000 17 C 2.703332 0.000000 18 H 2.089729 1.081921 0.000000 19 H 3.726836 1.080968 1.800515 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5070215 0.7193158 0.6236586 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4947017555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000533 0.000284 0.000202 Rot= 1.000000 -0.000009 -0.000010 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120807944260E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030945 -0.000043763 -0.000103623 2 6 -0.000059863 0.000047639 -0.000100820 3 6 0.000171784 0.000145303 0.000053648 4 6 0.000342301 0.000130088 0.000121339 5 6 0.000422820 0.000030892 0.000212964 6 6 0.000218877 -0.000050294 0.000106496 7 1 -0.000022335 -0.000001791 -0.000017734 8 1 -0.000019647 0.000013105 -0.000021645 9 1 0.000050580 -0.000008079 0.000035064 10 1 0.000020897 -0.000011456 0.000014565 11 16 -0.000755624 -0.000453131 -0.000352358 12 8 -0.000994522 -0.000275739 -0.000033030 13 8 -0.000140609 -0.000087170 -0.000258609 14 6 0.000233775 0.000268255 0.000162978 15 1 0.000012014 0.000026594 0.000014503 16 1 0.000030988 0.000027280 0.000018093 17 6 0.000434925 0.000206957 0.000122592 18 1 0.000035362 0.000024085 0.000003604 19 1 0.000049222 0.000011225 0.000021972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994522 RMS 0.000229199 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009516516 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 5.84858 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.534687 -1.197657 -0.267698 2 6 0 1.471919 -1.383258 0.539116 3 6 0 0.617077 -0.266499 0.975283 4 6 0 0.954293 1.086536 0.460253 5 6 0 2.139096 1.202527 -0.405628 6 6 0 2.880597 0.132891 -0.752451 7 1 0 3.166564 -2.025855 -0.586744 8 1 0 1.200184 -2.374077 0.903610 9 1 0 2.382358 2.204266 -0.761306 10 1 0 3.751480 0.219338 -1.399774 11 16 0 -2.176016 -0.342799 -0.416476 12 8 0 -2.143536 1.063348 -0.529522 13 8 0 -1.832676 -1.453728 -1.211788 14 6 0 -0.427747 -0.494759 1.793509 15 1 0 -0.676348 -1.474717 2.173402 16 1 0 -1.058670 0.285954 2.193486 17 6 0 0.212425 2.173462 0.734744 18 1 0 -0.686907 2.154973 1.335911 19 1 0 0.437439 3.158469 0.350635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347172 0.000000 3 C 2.467647 1.472462 0.000000 4 C 2.871428 2.524686 1.486498 0.000000 5 C 2.436473 2.832657 2.526162 1.472061 0.000000 6 C 1.457737 2.439514 2.875430 2.467942 1.346934 7 H 1.089482 2.133616 3.469171 3.959461 3.392778 8 H 2.129982 1.090146 2.187930 3.497553 3.922723 9 H 3.440921 3.923051 3.498091 2.186526 1.090489 10 H 2.184046 3.394703 3.962501 3.469292 2.134190 11 S 4.789952 3.911923 3.121568 3.551125 4.583486 12 O 5.202544 4.494372 3.413783 3.252189 4.286684 13 O 4.475571 3.740451 3.492002 4.125028 4.845674 14 C 3.676773 2.443699 1.346572 2.487590 3.782284 15 H 4.043078 2.700797 2.137341 3.486243 4.663235 16 H 4.601168 3.453562 2.144144 2.774356 4.221518 17 C 4.214526 3.778207 2.484957 1.344292 2.440333 18 H 4.918369 4.220721 2.773798 2.145197 3.453463 19 H 4.874076 4.661862 3.486096 2.138238 2.700608 6 7 8 9 10 6 C 0.000000 7 H 2.183900 0.000000 8 H 3.442559 2.491799 0.000000 9 H 2.130474 4.305738 5.013054 0.000000 10 H 1.088548 2.458463 4.305867 2.494409 0.000000 11 S 5.090039 5.604002 4.155412 5.233089 6.034740 12 O 5.114427 6.143583 5.005020 4.673236 6.018380 13 O 4.994326 5.070543 3.810537 5.599140 5.832434 14 C 4.221493 4.574816 2.640818 4.659239 5.307818 15 H 4.878205 4.763416 2.437744 5.612763 5.936588 16 H 4.921362 5.561182 3.720480 4.924570 6.004457 17 C 3.673530 5.301654 4.656640 2.635853 4.571616 18 H 4.601865 6.002097 4.925474 3.717679 5.561469 19 H 4.042270 5.933298 5.612186 2.435082 4.762908 11 12 13 14 15 11 S 0.000000 12 O 1.411058 0.000000 13 O 1.408747 2.626366 0.000000 14 C 2.821980 3.281479 3.453297 0.000000 15 H 3.199643 3.987507 3.577296 1.080018 0.000000 16 H 2.907868 3.032499 3.901471 1.080536 1.801815 17 C 3.655342 2.895043 4.596513 2.941123 4.021052 18 H 3.395169 2.606387 4.563582 2.701415 3.725071 19 H 4.435931 3.438843 5.372798 4.022004 5.101903 16 17 18 19 16 H 0.000000 17 C 2.703016 0.000000 18 H 2.089707 1.081916 0.000000 19 H 3.726364 1.080931 1.800535 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5043500 0.7150866 0.6200653 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1585561707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000534 0.000284 0.000185 Rot= 1.000000 -0.000008 -0.000005 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121917554165E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.24D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022783 -0.000035712 -0.000090420 2 6 -0.000060386 0.000044853 -0.000101916 3 6 0.000152286 0.000132353 0.000037292 4 6 0.000313012 0.000118280 0.000102151 5 6 0.000395706 0.000027503 0.000200657 6 6 0.000213307 -0.000046632 0.000112412 7 1 -0.000019913 -0.000000508 -0.000015459 8 1 -0.000018700 0.000013931 -0.000021944 9 1 0.000046819 -0.000009126 0.000033562 10 1 0.000020526 -0.000010836 0.000016032 11 16 -0.000693150 -0.000415453 -0.000295516 12 8 -0.000906262 -0.000262665 -0.000007137 13 8 -0.000131082 -0.000068258 -0.000238105 14 6 0.000205511 0.000245098 0.000131607 15 1 0.000009814 0.000024538 0.000011132 16 1 0.000028533 0.000024469 0.000015507 17 6 0.000390690 0.000186707 0.000091488 18 1 0.000031928 0.000021934 0.000000541 19 1 0.000044143 0.000009525 0.000018116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000906262 RMS 0.000208815 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010655085 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 6.11443 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.534002 -1.199093 -0.270156 2 6 0 1.470228 -1.382109 0.535868 3 6 0 0.621280 -0.262467 0.976324 4 6 0 0.963292 1.090202 0.463179 5 6 0 2.150732 1.203639 -0.399562 6 6 0 2.887420 0.131615 -0.749182 7 1 0 3.161310 -2.029419 -0.592635 8 1 0 1.193130 -2.372871 0.896482 9 1 0 2.399796 2.205520 -0.750767 10 1 0 3.759957 0.216151 -1.394547 11 16 0 -2.183718 -0.347808 -0.419532 12 8 0 -2.163523 1.058496 -0.529449 13 8 0 -1.835564 -1.455336 -1.217161 14 6 0 -0.421830 -0.487554 1.797339 15 1 0 -0.673234 -1.466784 2.177144 16 1 0 -1.049848 0.295120 2.198025 17 6 0 0.223956 2.178856 0.737196 18 1 0 -0.677364 2.161849 1.335416 19 1 0 0.453308 3.163923 0.355911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347139 0.000000 3 C 2.467689 1.472520 0.000000 4 C 2.871546 2.524795 1.486608 0.000000 5 C 2.436547 2.832704 2.526214 1.472143 0.000000 6 C 1.457790 2.439497 2.875424 2.467990 1.346914 7 H 1.089472 2.133609 3.469223 3.959553 3.392817 8 H 2.129962 1.090153 2.187966 3.497635 3.922774 9 H 3.440986 3.923087 3.498132 2.186583 1.090478 10 H 2.184064 3.394672 3.962500 3.469358 2.134182 11 S 4.796236 3.915851 3.134280 3.570816 4.603786 12 O 5.218303 4.505064 3.430368 3.280746 4.318650 13 O 4.478346 3.742557 3.502912 4.139674 4.860985 14 C 3.676651 2.443649 1.346405 2.487541 3.782140 15 H 4.043179 2.700997 2.137315 3.486269 4.663192 16 H 4.600931 3.453497 2.143857 2.773910 4.220969 17 C 4.214452 3.778121 2.484976 1.344199 2.440437 18 H 4.917994 4.220316 2.773577 2.144989 3.453469 19 H 4.874131 4.661858 3.486155 2.138203 2.700871 6 7 8 9 10 6 C 0.000000 7 H 2.183939 0.000000 8 H 3.442568 2.491819 0.000000 9 H 2.130461 4.305765 5.013097 0.000000 10 H 1.088561 2.458460 4.305862 2.494410 0.000000 11 S 5.104405 5.605988 4.151611 5.257167 6.049461 12 O 5.139982 6.155734 5.007463 4.710470 6.045293 13 O 5.004397 5.068368 3.805567 5.617621 5.842533 14 C 4.221288 4.574737 2.640845 4.659084 5.307606 15 H 4.878167 4.763608 2.438115 5.612664 5.936534 16 H 4.920857 5.561035 3.720637 4.923926 6.003918 17 C 3.673493 5.301516 4.656489 2.636101 4.571635 18 H 4.601639 6.001627 4.924946 3.717927 5.561318 19 H 4.042404 5.933281 5.612098 2.435589 4.763129 11 12 13 14 15 11 S 0.000000 12 O 1.410738 0.000000 13 O 1.408560 2.626758 0.000000 14 C 2.835189 3.292068 3.467341 0.000000 15 H 3.205681 3.990444 3.587819 1.079976 0.000000 16 H 2.924145 3.043375 3.917262 1.080525 1.801826 17 C 3.676812 2.925689 4.611777 2.941204 4.021081 18 H 3.412817 2.627504 4.576145 2.701482 3.724983 19 H 4.459537 3.473398 5.389902 4.022047 5.101905 16 17 18 19 16 H 0.000000 17 C 2.702787 0.000000 18 H 2.089860 1.081912 0.000000 19 H 3.725975 1.080897 1.800556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021192 0.7108884 0.6164494 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8306397555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000535 0.000284 0.000167 Rot= 1.000000 -0.000005 0.000001 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122929372450E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015485 -0.000028341 -0.000078827 2 6 -0.000059514 0.000042161 -0.000102104 3 6 0.000135073 0.000120121 0.000023454 4 6 0.000285847 0.000107202 0.000084970 5 6 0.000369916 0.000024503 0.000189686 6 6 0.000207039 -0.000043487 0.000116871 7 1 -0.000017687 0.000000666 -0.000013488 8 1 -0.000017567 0.000014794 -0.000022115 9 1 0.000043192 -0.000010176 0.000032285 10 1 0.000019899 -0.000010320 0.000017301 11 16 -0.000636383 -0.000379483 -0.000247097 12 8 -0.000823962 -0.000249313 0.000015523 13 8 -0.000122876 -0.000051512 -0.000218471 14 6 0.000180982 0.000223330 0.000105064 15 1 0.000008019 0.000022645 0.000008327 16 1 0.000026298 0.000021795 0.000013178 17 6 0.000349100 0.000167633 0.000063232 18 1 0.000028726 0.000019829 -0.000002493 19 1 0.000039383 0.000007955 0.000014704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823962 RMS 0.000190260 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012017543 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 6.38028 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.533490 -1.200464 -0.272486 2 6 0 1.468402 -1.380934 0.532326 3 6 0 0.625363 -0.258439 0.977025 4 6 0 0.972278 1.093832 0.465848 5 6 0 2.162674 1.204741 -0.393271 6 6 0 2.894676 0.130374 -0.745469 7 1 0 3.156280 -2.032876 -0.598296 8 1 0 1.185713 -2.371629 0.888778 9 1 0 2.417686 2.206736 -0.739818 10 1 0 3.769141 0.213016 -1.388487 11 16 0 -2.191478 -0.352855 -0.422307 12 8 0 -2.183438 1.053542 -0.528829 13 8 0 -1.838529 -1.456728 -1.222588 14 6 0 -0.416126 -0.480372 1.800703 15 1 0 -0.670450 -1.458899 2.180261 16 1 0 -1.041062 0.304273 2.202328 17 6 0 0.235219 2.184156 0.738953 18 1 0 -0.668253 2.168654 1.333959 19 1 0 0.468896 3.169225 0.360397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347110 0.000000 3 C 2.467719 1.472572 0.000000 4 C 2.871640 2.524882 1.486704 0.000000 5 C 2.436617 2.832747 2.526248 1.472219 0.000000 6 C 1.457840 2.439482 2.875403 2.468027 1.346898 7 H 1.089463 2.133604 3.469265 3.959618 3.392853 8 H 2.129946 1.090160 2.188002 3.497692 3.922821 9 H 3.441049 3.923119 3.498150 2.186639 1.090468 10 H 2.184082 3.394643 3.962481 3.469415 2.134176 11 S 4.802730 3.919566 3.146687 3.590414 4.624455 12 O 5.234087 4.515381 3.446485 3.309010 4.350853 13 O 4.481397 3.744498 3.513540 4.154132 4.876557 14 C 3.676531 2.443612 1.346254 2.487493 3.781975 15 H 4.043265 2.701195 2.137292 3.486288 4.663114 16 H 4.600692 3.453439 2.143592 2.773500 4.220415 17 C 4.214346 3.778003 2.484987 1.344116 2.440547 18 H 4.917599 4.219891 2.773377 2.144807 3.453491 19 H 4.874143 4.661815 3.486199 2.138169 2.701129 6 7 8 9 10 6 C 0.000000 7 H 2.183976 0.000000 8 H 3.442578 2.491842 0.000000 9 H 2.130452 4.305793 5.013133 0.000000 10 H 1.088573 2.458462 4.305860 2.494418 0.000000 11 S 5.119268 5.608204 4.147266 5.281734 6.064874 12 O 5.165889 6.167932 5.009250 4.748127 6.072783 13 O 5.014954 5.066537 3.800125 5.636435 5.853335 14 C 4.221068 4.574663 2.640899 4.658893 5.307370 15 H 4.878095 4.763789 2.438513 5.612515 5.936432 16 H 4.920344 5.560885 3.720806 4.923264 6.003360 17 C 3.673451 5.301339 4.656293 2.636368 4.571652 18 H 4.601420 6.001126 4.924383 3.718201 5.561177 19 H 4.042519 5.933210 5.611958 2.436112 4.763337 11 12 13 14 15 11 S 0.000000 12 O 1.410449 0.000000 13 O 1.408389 2.627113 0.000000 14 C 2.847790 3.301970 3.480918 0.000000 15 H 3.210954 3.992577 3.597749 1.079936 0.000000 16 H 2.940066 3.053793 3.932828 1.080517 1.801837 17 C 3.697812 2.955581 4.626458 2.941305 4.021127 18 H 3.429678 2.647497 4.587905 2.701621 3.724966 19 H 4.482774 3.507380 5.406431 4.022101 5.101916 16 17 18 19 16 H 0.000000 17 C 2.702651 0.000000 18 H 2.090207 1.081912 0.000000 19 H 3.725672 1.080865 1.800576 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5003384 0.7067211 0.6128158 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5112499529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000535 0.000282 0.000148 Rot= 1.000000 -0.000003 0.000006 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123852047682E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.15D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008919 -0.000021551 -0.000068599 2 6 -0.000057507 0.000039523 -0.000101653 3 6 0.000119879 0.000108552 0.000011775 4 6 0.000260620 0.000096879 0.000069485 5 6 0.000345395 0.000021883 0.000179956 6 6 0.000200345 -0.000040818 0.000120240 7 1 -0.000015639 0.000001739 -0.000011786 8 1 -0.000016285 0.000015691 -0.000022201 9 1 0.000039683 -0.000011243 0.000031225 10 1 0.000019055 -0.000009898 0.000018439 11 16 -0.000584775 -0.000345382 -0.000205695 12 8 -0.000747271 -0.000235730 0.000035337 13 8 -0.000115866 -0.000036559 -0.000199845 14 6 0.000159766 0.000202889 0.000082691 15 1 0.000006580 0.000020891 0.000006018 16 1 0.000024266 0.000019262 0.000011095 17 6 0.000309958 0.000149582 0.000037358 18 1 0.000025809 0.000017779 -0.000005497 19 1 0.000034907 0.000006511 0.000011656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747271 RMS 0.000173359 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013636502 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 6.64613 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.533172 -1.201766 -0.274690 2 6 0 1.466463 -1.379736 0.528488 3 6 0 0.629332 -0.254432 0.977384 4 6 0 0.981225 1.097413 0.468243 5 6 0 2.174920 1.205831 -0.386728 6 6 0 2.902376 0.129176 -0.741294 7 1 0 3.151500 -2.036216 -0.603738 8 1 0 1.177967 -2.370355 0.880489 9 1 0 2.436027 2.207916 -0.728406 10 1 0 3.779047 0.209946 -1.381558 11 16 0 -2.199303 -0.357920 -0.424809 12 8 0 -2.203228 1.048507 -0.527632 13 8 0 -1.841589 -1.457895 -1.228061 14 6 0 -0.410614 -0.473238 1.803618 15 1 0 -0.667949 -1.451085 2.182793 16 1 0 -1.032314 0.313379 2.206391 17 6 0 0.246145 2.189331 0.739940 18 1 0 -0.659689 2.175327 1.331387 19 1 0 0.484127 3.174347 0.364027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347084 0.000000 3 C 2.467739 1.472619 0.000000 4 C 2.871709 2.524946 1.486787 0.000000 5 C 2.436682 2.832788 2.526264 1.472290 0.000000 6 C 1.457888 2.439468 2.875367 2.468052 1.346883 7 H 1.089454 2.133600 3.469298 3.959655 3.392885 8 H 2.129934 1.090165 2.188039 3.497723 3.922863 9 H 3.441109 3.923148 3.498146 2.186695 1.090457 10 H 2.184100 3.394615 3.962443 3.469462 2.134173 11 S 4.809462 3.923101 3.158802 3.609889 4.645492 12 O 5.249876 4.525305 3.462098 3.336901 4.383240 13 O 4.484757 3.746302 3.523884 4.168372 4.892404 14 C 3.676410 2.443586 1.346116 2.487446 3.781782 15 H 4.043335 2.701395 2.137272 3.486301 4.662998 16 H 4.600447 3.453387 2.143347 2.773122 4.219845 17 C 4.214203 3.777847 2.484993 1.344042 2.440661 18 H 4.917174 4.219437 2.773197 2.144648 3.453528 19 H 4.874106 4.661728 3.486232 2.138136 2.701383 6 7 8 9 10 6 C 0.000000 7 H 2.184012 0.000000 8 H 3.442589 2.491869 0.000000 9 H 2.130449 4.305822 5.013165 0.000000 10 H 1.088584 2.458468 4.305860 2.494433 0.000000 11 S 5.134643 5.610684 4.142420 5.306785 6.080996 12 O 5.192111 6.180164 5.010379 4.786150 6.100819 13 O 5.026026 5.065093 3.794243 5.655601 5.864879 14 C 4.220827 4.574594 2.640986 4.658658 5.307103 15 H 4.877984 4.763961 2.438946 5.612311 5.936278 16 H 4.919813 5.560730 3.720992 4.922570 6.002772 17 C 3.673399 5.301114 4.656047 2.636659 4.571664 18 H 4.601201 6.000580 4.923770 3.718503 5.561040 19 H 4.042614 5.933078 5.611761 2.436660 4.763532 11 12 13 14 15 11 S 0.000000 12 O 1.410187 0.000000 13 O 1.408232 2.627439 0.000000 14 C 2.859824 3.311178 3.494040 0.000000 15 H 3.215531 3.993926 3.607133 1.079898 0.000000 16 H 2.955625 3.063713 3.948138 1.080511 1.801846 17 C 3.718244 2.984568 4.640464 2.941431 4.021196 18 H 3.445573 2.666118 4.598691 2.701840 3.725027 19 H 4.505549 3.540640 5.422302 4.022171 5.101942 16 17 18 19 16 H 0.000000 17 C 2.702616 0.000000 18 H 2.090773 1.081915 0.000000 19 H 3.725458 1.080835 1.800595 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4990205 0.7025850 0.6091696 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2007534167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000534 0.000280 0.000127 Rot= 1.000000 -0.000001 0.000012 0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124693546006E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002967 -0.000015272 -0.000059508 2 6 -0.000054588 0.000036915 -0.000100805 3 6 0.000106451 0.000097609 0.000001897 4 6 0.000237182 0.000087364 0.000055426 5 6 0.000322068 0.000019635 0.000171409 6 6 0.000193465 -0.000038590 0.000122819 7 1 -0.000013736 0.000002724 -0.000010305 8 1 -0.000014887 0.000016625 -0.000022244 9 1 0.000036273 -0.000012339 0.000030368 10 1 0.000018018 -0.000009569 0.000019508 11 16 -0.000537843 -0.000313256 -0.000170129 12 8 -0.000675956 -0.000221965 0.000052655 13 8 -0.000109941 -0.000023122 -0.000182331 14 6 0.000141499 0.000183713 0.000063927 15 1 0.000005439 0.000019252 0.000004127 16 1 0.000022435 0.000016880 0.000009249 17 6 0.000273165 0.000132429 0.000013517 18 1 0.000023234 0.000015782 -0.000008490 19 1 0.000030689 0.000005188 0.000008909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675956 RMS 0.000157984 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015562970 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 6.91197 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.533067 -1.202996 -0.276766 2 6 0 1.464431 -1.378523 0.524346 3 6 0 0.633189 -0.250466 0.977398 4 6 0 0.990107 1.100925 0.470344 5 6 0 2.187468 1.206909 -0.379907 6 6 0 2.910532 0.128025 -0.736629 7 1 0 3.147003 -2.039426 -0.608967 8 1 0 1.169925 -2.369052 0.871601 9 1 0 2.454813 2.209066 -0.716477 10 1 0 3.789697 0.206957 -1.373712 11 16 0 -2.207198 -0.362982 -0.427037 12 8 0 -2.222837 1.043415 -0.525821 13 8 0 -1.844764 -1.458819 -1.233569 14 6 0 -0.405272 -0.466182 1.806102 15 1 0 -0.665684 -1.443367 2.184778 16 1 0 -1.023601 0.322398 2.210214 17 6 0 0.256654 2.194342 0.740071 18 1 0 -0.651800 2.181804 1.327532 19 1 0 0.498909 3.179259 0.366718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347061 0.000000 3 C 2.467747 1.472661 0.000000 4 C 2.871751 2.524988 1.486860 0.000000 5 C 2.436743 2.832828 2.526263 1.472357 0.000000 6 C 1.457934 2.439457 2.875315 2.468066 1.346871 7 H 1.089445 2.133598 3.469321 3.959661 3.392914 8 H 2.129928 1.090169 2.188078 3.497726 3.922903 9 H 3.441168 3.923173 3.498117 2.186752 1.090445 10 H 2.184119 3.394588 3.962385 3.469500 2.134172 11 S 4.816463 3.926488 3.170630 3.629197 4.666891 12 O 5.265645 4.534819 3.477166 3.364322 4.415747 13 O 4.488466 3.747998 3.533942 4.182356 4.908538 14 C 3.676285 2.443574 1.345989 2.487400 3.781557 15 H 4.043388 2.701598 2.137253 3.486309 4.662838 16 H 4.600194 3.453344 2.143120 2.772773 4.219248 17 C 4.214014 3.777648 2.484993 1.343974 2.440783 18 H 4.916708 4.218941 2.773036 2.144511 3.453580 19 H 4.874016 4.661594 3.486255 2.138103 2.701638 6 7 8 9 10 6 C 0.000000 7 H 2.184047 0.000000 8 H 3.442603 2.491901 0.000000 9 H 2.130450 4.305853 5.013192 0.000000 10 H 1.088594 2.458480 4.305863 2.494457 0.000000 11 S 5.150543 5.613468 4.137117 5.332312 6.097849 12 O 5.218607 6.192415 5.010844 4.824469 6.129368 13 O 5.037645 5.064086 3.787957 5.675132 5.877210 14 C 4.220559 4.574528 2.641108 4.658373 5.306797 15 H 4.877829 4.764125 2.439424 5.612045 5.936063 16 H 4.919254 5.560569 3.721202 4.921829 6.002140 17 C 3.673333 5.300831 4.655742 2.636978 4.571671 18 H 4.600976 5.999976 4.923093 3.718838 5.560902 19 H 4.042688 5.932877 5.611500 2.437242 4.763713 11 12 13 14 15 11 S 0.000000 12 O 1.409949 0.000000 13 O 1.408087 2.627740 0.000000 14 C 2.871324 3.319683 3.506718 0.000000 15 H 3.219483 3.994516 3.616015 1.079861 0.000000 16 H 2.970815 3.073096 3.963166 1.080507 1.801854 17 C 3.737996 3.012473 4.653686 2.941590 4.021295 18 H 3.460305 2.683096 4.608311 2.702154 3.725175 19 H 4.527751 3.573004 5.437415 4.022264 5.101989 16 17 18 19 16 H 0.000000 17 C 2.702692 0.000000 18 H 2.091591 1.081922 0.000000 19 H 3.725341 1.080806 1.800614 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4981821 0.6984812 0.6055170 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8996220192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000532 0.000275 0.000106 Rot= 1.000000 0.000002 0.000018 0.000095 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125461354230E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002455 -0.000009434 -0.000051358 2 6 -0.000050918 0.000034312 -0.000099769 3 6 0.000094581 0.000087267 -0.000006459 4 6 0.000215414 0.000078760 0.000042587 5 6 0.000299852 0.000017778 0.000163974 6 6 0.000186630 -0.000036796 0.000124880 7 1 -0.000011961 0.000003614 -0.000009021 8 1 -0.000013395 0.000017598 -0.000022280 9 1 0.000032947 -0.000013469 0.000029710 10 1 0.000016797 -0.000009331 0.000020568 11 16 -0.000495176 -0.000283184 -0.000139459 12 8 -0.000609846 -0.000208120 0.000067797 13 8 -0.000105006 -0.000010948 -0.000165958 14 6 0.000125841 0.000165766 0.000048238 15 1 0.000004555 0.000017712 0.000002600 16 1 0.000020788 0.000014645 0.000007618 17 6 0.000238649 0.000116014 -0.000008589 18 1 0.000021071 0.000013832 -0.000011493 19 1 0.000026722 0.000003984 0.000006415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609846 RMS 0.000144040 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017860782 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 7.17781 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.533204 -1.204147 -0.278709 2 6 0 1.462331 -1.377301 0.519895 3 6 0 0.636935 -0.246564 0.977061 4 6 0 0.998887 1.104350 0.472123 5 6 0 2.200311 1.207975 -0.372780 6 6 0 2.919159 0.126933 -0.731442 7 1 0 3.142831 -2.042487 -0.613984 8 1 0 1.161625 -2.367730 0.862095 9 1 0 2.474028 2.210188 -0.703979 10 1 0 3.801117 0.204067 -1.364890 11 16 0 -2.215164 -0.368017 -0.428990 12 8 0 -2.242199 1.038294 -0.523359 13 8 0 -1.848076 -1.459482 -1.239103 14 6 0 -0.400077 -0.459237 1.808173 15 1 0 -0.663606 -1.435779 2.186252 16 1 0 -1.014920 0.331286 2.213798 17 6 0 0.266656 2.199147 0.739249 18 1 0 -0.644719 2.188012 1.322216 19 1 0 0.513134 3.183924 0.368373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347040 0.000000 3 C 2.467744 1.472701 0.000000 4 C 2.871765 2.525006 1.486923 0.000000 5 C 2.436801 2.832867 2.526242 1.472419 0.000000 6 C 1.457979 2.439449 2.875245 2.468068 1.346861 7 H 1.089436 2.133597 3.469335 3.959635 3.392938 8 H 2.129927 1.090172 2.188119 3.497700 3.922939 9 H 3.441226 3.923197 3.498062 2.186809 1.090433 10 H 2.184139 3.394563 3.962304 3.469527 2.134173 11 S 4.823763 3.929759 3.182169 3.648286 4.688638 12 O 5.281369 4.543899 3.491637 3.391163 4.448298 13 O 4.492568 3.749617 3.543703 4.196037 4.924965 14 C 3.676153 2.443576 1.345871 2.487355 3.781292 15 H 4.043424 2.701810 2.137236 3.486313 4.662628 16 H 4.599926 3.453310 2.142907 2.772450 4.218611 17 C 4.213773 3.777398 2.484988 1.343912 2.440911 18 H 4.916187 4.218392 2.772891 2.144393 3.453647 19 H 4.873865 4.661406 3.486269 2.138071 2.701897 6 7 8 9 10 6 C 0.000000 7 H 2.184081 0.000000 8 H 3.442620 2.491941 0.000000 9 H 2.130457 4.305885 5.013215 0.000000 10 H 1.088603 2.458497 4.305871 2.494491 0.000000 11 S 5.166984 5.616599 4.131398 5.358291 6.115457 12 O 5.245330 6.204673 5.010638 4.862999 6.158390 13 O 5.049848 5.063578 3.781302 5.695035 5.890382 14 C 4.220256 4.574464 2.641273 4.658027 5.306442 15 H 4.877623 4.764282 2.439957 5.611707 5.935778 16 H 4.918656 5.560400 3.721443 4.921022 6.001450 17 C 3.673251 5.300480 4.655366 2.637332 4.571669 18 H 4.600737 5.999294 4.922334 3.719213 5.560758 19 H 4.042739 5.932597 5.611164 2.437870 4.763882 11 12 13 14 15 11 S 0.000000 12 O 1.409733 0.000000 13 O 1.407953 2.628023 0.000000 14 C 2.882319 3.327470 3.518960 0.000000 15 H 3.222878 3.994369 3.624443 1.079827 0.000000 16 H 2.985622 3.081899 3.977879 1.080505 1.801860 17 C 3.756933 3.039098 4.665998 2.941792 4.021429 18 H 3.473659 2.698137 4.616561 2.702578 3.725422 19 H 4.549250 3.604271 5.451652 4.022387 5.102063 16 17 18 19 16 H 0.000000 17 C 2.702895 0.000000 18 H 2.092701 1.081934 0.000000 19 H 3.725330 1.080779 1.800633 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4978441 0.6944123 0.6018655 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6084718829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000529 0.000269 0.000082 Rot= 1.000000 0.000005 0.000024 0.000093 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126162637019E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007421 -0.000003988 -0.000043974 2 6 -0.000046628 0.000031699 -0.000098726 3 6 0.000084083 0.000077522 -0.000013535 4 6 0.000195186 0.000071203 0.000030787 5 6 0.000278686 0.000016328 0.000157640 6 6 0.000180006 -0.000035424 0.000126615 7 1 -0.000010289 0.000004410 -0.000007899 8 1 -0.000011826 0.000018613 -0.000022334 9 1 0.000029688 -0.000014633 0.000029235 10 1 0.000015397 -0.000009184 0.000021667 11 16 -0.000456439 -0.000255236 -0.000112883 12 8 -0.000548805 -0.000194250 0.000081052 13 8 -0.000100975 0.000000134 -0.000150769 14 6 0.000112482 0.000149012 0.000035168 15 1 0.000003884 0.000016253 0.000001378 16 1 0.000019315 0.000012564 0.000006185 17 6 0.000206418 0.000100165 -0.000029206 18 1 0.000019399 0.000011913 -0.000014536 19 1 0.000022998 0.000002898 0.000004134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548805 RMS 0.000131460 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020606153 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 7.44363 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.533611 -1.205213 -0.280509 2 6 0 1.460188 -1.376082 0.515126 3 6 0 0.640567 -0.242753 0.976365 4 6 0 1.007523 1.107662 0.473549 5 6 0 2.213430 1.209028 -0.365323 6 6 0 2.928268 0.125909 -0.725699 7 1 0 3.139035 -2.045382 -0.618782 8 1 0 1.153106 -2.366400 0.851949 9 1 0 2.493646 2.211285 -0.690862 10 1 0 3.813331 0.201302 -1.355026 11 16 0 -2.223199 -0.372997 -0.430661 12 8 0 -2.261235 1.033179 -0.520209 13 8 0 -1.851548 -1.459862 -1.244651 14 6 0 -0.395009 -0.452444 1.809844 15 1 0 -0.661661 -1.428360 2.187252 16 1 0 -1.006269 0.339991 2.217146 17 6 0 0.276053 2.203699 0.737365 18 1 0 -0.638585 2.193870 1.315256 19 1 0 0.526680 3.188297 0.368881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347022 0.000000 3 C 2.467727 1.472737 0.000000 4 C 2.871749 2.524999 1.486978 0.000000 5 C 2.436856 2.832906 2.526202 1.472479 0.000000 6 C 1.458024 2.439443 2.875154 2.468055 1.346852 7 H 1.089427 2.133597 3.469338 3.959573 3.392959 8 H 2.129932 1.090174 2.188162 3.497641 3.922974 9 H 3.441285 3.923219 3.497978 2.186869 1.090420 10 H 2.184160 3.394539 3.962197 3.469544 2.134176 11 S 4.831395 3.932942 3.193406 3.667085 4.710706 12 O 5.297019 4.552521 3.505452 3.417292 4.480798 13 O 4.497114 3.751190 3.553154 4.209356 4.941684 14 C 3.676010 2.443595 1.345761 2.487310 3.780978 15 H 4.043439 2.702033 2.137220 3.486311 4.662360 16 H 4.599640 3.453287 2.142708 2.772149 4.217919 17 C 4.213468 3.777089 2.484979 1.343854 2.441050 18 H 4.915594 4.217774 2.772762 2.144293 3.453730 19 H 4.873645 4.661157 3.486275 2.138038 2.702164 6 7 8 9 10 6 C 0.000000 7 H 2.184115 0.000000 8 H 3.442641 2.491990 0.000000 9 H 2.130470 4.305919 5.013234 0.000000 10 H 1.088611 2.458519 4.305883 2.494538 0.000000 11 S 5.183972 5.620125 4.125310 5.384686 6.133838 12 O 5.272221 6.216926 5.009758 4.901627 6.187835 13 O 5.062670 5.063641 3.774319 5.715305 5.904448 14 C 4.219910 4.574400 2.641486 4.657607 5.306026 15 H 4.877359 4.764434 2.440560 5.611285 5.935410 16 H 4.918003 5.560219 3.721722 4.920128 6.000683 17 C 3.673147 5.300046 4.654907 2.637728 4.571656 18 H 4.600478 5.998514 4.921471 3.719634 5.560602 19 H 4.042766 5.932223 5.610742 2.438558 4.764040 11 12 13 14 15 11 S 0.000000 12 O 1.409537 0.000000 13 O 1.407828 2.628290 0.000000 14 C 2.892828 3.334519 3.530769 0.000000 15 H 3.225781 3.993514 3.632462 1.079793 0.000000 16 H 3.000026 3.090074 3.992243 1.080503 1.801864 17 C 3.774904 3.064219 4.677258 2.942045 4.021608 18 H 3.485403 2.710927 4.623219 2.703133 3.725784 19 H 4.569892 3.634211 5.464873 4.022546 5.102171 16 17 18 19 16 H 0.000000 17 C 2.703241 0.000000 18 H 2.094151 1.081950 0.000000 19 H 3.725435 1.080754 1.800653 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4980304 0.6903829 0.5982245 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3280937069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000525 0.000260 0.000057 Rot= 1.000000 0.000009 0.000031 0.000090 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126804350107E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.05D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011966 0.000001089 -0.000037201 2 6 -0.000041783 0.000029073 -0.000097807 3 6 0.000074785 0.000068395 -0.000019564 4 6 0.000176390 0.000064851 0.000019887 5 6 0.000258498 0.000015306 0.000152401 6 6 0.000173727 -0.000034446 0.000128180 7 1 -0.000008706 0.000005104 -0.000006926 8 1 -0.000010194 0.000019662 -0.000022420 9 1 0.000026481 -0.000015819 0.000028939 10 1 0.000013804 -0.000009127 0.000022846 11 16 -0.000421370 -0.000229427 -0.000089781 12 8 -0.000492698 -0.000180473 0.000092708 13 8 -0.000097766 0.000010274 -0.000136765 14 6 0.000101148 0.000133421 0.000024299 15 1 0.000003386 0.000014858 0.000000419 16 1 0.000018002 0.000010643 0.000004927 17 6 0.000176515 0.000084690 -0.000048519 18 1 0.000018297 0.000010005 -0.000017657 19 1 0.000019518 0.000001924 0.000002033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492698 RMS 0.000120200 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023893579 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 7.70944 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.534324 -1.206186 -0.282154 2 6 0 1.458031 -1.374879 0.510035 3 6 0 0.644083 -0.239066 0.975301 4 6 0 1.015967 1.110835 0.474589 5 6 0 2.226800 1.210066 -0.357515 6 6 0 2.937867 0.124968 -0.719364 7 1 0 3.135672 -2.048086 -0.623349 8 1 0 1.144419 -2.365076 0.841147 9 1 0 2.513617 2.212362 -0.677084 10 1 0 3.826358 0.198688 -1.344053 11 16 0 -2.231294 -0.377889 -0.432042 12 8 0 -2.279856 1.028109 -0.516331 13 8 0 -1.855199 -1.459933 -1.250199 14 6 0 -0.390049 -0.445851 1.811127 15 1 0 -0.659797 -1.421159 2.187813 16 1 0 -0.997653 0.348451 2.220258 17 6 0 0.284734 2.207942 0.734310 18 1 0 -0.633541 2.199292 1.306465 19 1 0 0.539411 3.192332 0.368125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347006 0.000000 3 C 2.467696 1.472771 0.000000 4 C 2.871699 2.524966 1.487025 0.000000 5 C 2.436908 2.832947 2.526138 1.472535 0.000000 6 C 1.458070 2.439441 2.875040 2.468027 1.346844 7 H 1.089417 2.133599 3.469330 3.959470 3.392974 8 H 2.129945 1.090173 2.188208 3.497546 3.923007 9 H 3.441346 3.923239 3.497861 2.186931 1.090406 10 H 2.184183 3.394515 3.962059 3.469550 2.134182 11 S 4.839386 3.936067 3.204322 3.685509 4.733049 12 O 5.312555 4.560656 3.518539 3.442559 4.513123 13 O 4.502156 3.752753 3.562271 4.222243 4.958679 14 C 3.675853 2.443632 1.345658 2.487265 3.780604 15 H 4.043434 2.702273 2.137202 3.486305 4.662026 16 H 4.599328 3.453276 2.142520 2.771868 4.217154 17 C 4.213089 3.776709 2.484966 1.343800 2.441200 18 H 4.914912 4.217069 2.772649 2.144209 3.453831 19 H 4.873346 4.660839 3.486274 2.138006 2.702446 6 7 8 9 10 6 C 0.000000 7 H 2.184149 0.000000 8 H 3.442669 2.492051 0.000000 9 H 2.130490 4.305956 5.013249 0.000000 10 H 1.088618 2.458547 4.305901 2.494598 0.000000 11 S 5.201504 5.624098 4.118903 5.411435 6.152996 12 O 5.299200 6.229155 5.008205 4.940210 6.217630 13 O 5.076138 5.064352 3.767058 5.735919 5.919453 14 C 4.219508 4.574335 2.641757 4.657098 5.305534 15 H 4.877025 4.764583 2.441247 5.610763 5.934945 16 H 4.917279 5.560024 3.722049 4.919123 5.999819 17 C 3.673018 5.299515 4.654349 2.638175 4.571630 18 H 4.600191 5.997614 4.920480 3.720113 5.560429 19 H 4.042765 5.931743 5.610220 2.439322 4.764188 11 12 13 14 15 11 S 0.000000 12 O 1.409360 0.000000 13 O 1.407710 2.628545 0.000000 14 C 2.902862 3.340807 3.542138 0.000000 15 H 3.228259 3.991981 3.640112 1.079760 0.000000 16 H 3.013990 3.097564 4.006209 1.080503 1.801866 17 C 3.791741 3.087593 4.687312 2.942361 4.021839 18 H 3.495294 2.721141 4.628056 2.703840 3.726276 19 H 4.589504 3.662566 5.476924 4.022751 5.102320 16 17 18 19 16 H 0.000000 17 C 2.703750 0.000000 18 H 2.095998 1.081973 0.000000 19 H 3.725670 1.080729 1.800674 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4987662 0.6864003 0.5946060 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0594713101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000520 0.000250 0.000030 Rot= 1.000000 0.000013 0.000038 0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127393310624E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016140 0.000005813 -0.000030899 2 6 -0.000036476 0.000026454 -0.000097119 3 6 0.000066583 0.000059882 -0.000024723 4 6 0.000158886 0.000059895 0.000009808 5 6 0.000239212 0.000014712 0.000148228 6 6 0.000167891 -0.000033816 0.000129684 7 1 -0.000007198 0.000005685 -0.000006073 8 1 -0.000008512 0.000020727 -0.000022552 9 1 0.000023331 -0.000017000 0.000028809 10 1 0.000012014 -0.000009148 0.000024136 11 16 -0.000389764 -0.000205791 -0.000069596 12 8 -0.000441369 -0.000166842 0.000103027 13 8 -0.000095299 0.000019557 -0.000123973 14 6 0.000091552 0.000118970 0.000015260 15 1 0.000003034 0.000013514 -0.000000321 16 1 0.000016828 0.000008887 0.000003819 17 6 0.000149020 0.000069368 -0.000066715 18 1 0.000017837 0.000008084 -0.000020885 19 1 0.000016288 0.000001048 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441369 RMS 0.000110225 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027817950 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 7.97524 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.535376 -1.207057 -0.283627 2 6 0 1.455894 -1.373707 0.504621 3 6 0 0.647475 -0.235538 0.973859 4 6 0 1.024158 1.113838 0.475204 5 6 0 2.240375 1.211088 -0.349345 6 6 0 2.947952 0.124122 -0.712405 7 1 0 3.132809 -2.050574 -0.627664 8 1 0 1.135626 -2.363775 0.829684 9 1 0 2.533869 2.213421 -0.662618 10 1 0 3.840203 0.196258 -1.331911 11 16 0 -2.239434 -0.382658 -0.433119 12 8 0 -2.297955 1.023132 -0.511695 13 8 0 -1.859049 -1.459670 -1.255730 14 6 0 -0.385186 -0.439512 1.812034 15 1 0 -0.657963 -1.414233 2.187970 16 1 0 -0.989083 0.356599 2.223129 17 6 0 0.292589 2.211817 0.729975 18 1 0 -0.629724 2.204181 1.295673 19 1 0 0.551182 3.195974 0.365986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346993 0.000000 3 C 2.467648 1.472804 0.000000 4 C 2.871612 2.524904 1.487065 0.000000 5 C 2.436959 2.832990 2.526049 1.472590 0.000000 6 C 1.458118 2.439443 2.874898 2.467982 1.346838 7 H 1.089408 2.133603 3.469310 3.959322 3.392984 8 H 2.129966 1.090171 2.188258 3.497410 3.923038 9 H 3.441410 3.923259 3.497705 2.186995 1.090390 10 H 2.184208 3.394491 3.961885 3.469543 2.134190 11 S 4.847761 3.939160 3.214884 3.703456 4.755600 12 O 5.327930 4.568273 3.530819 3.466790 4.545121 13 O 4.507745 3.754340 3.571027 4.234614 4.975918 14 C 3.675677 2.443690 1.345560 2.487220 3.780160 15 H 4.043405 2.702534 2.137184 3.486293 4.661613 16 H 4.598984 3.453279 2.142341 2.771605 4.216298 17 C 4.212622 3.776247 2.484949 1.343749 2.441365 18 H 4.914121 4.216259 2.772550 2.144141 3.453952 19 H 4.872956 4.660441 3.486267 2.137972 2.702747 6 7 8 9 10 6 C 0.000000 7 H 2.184184 0.000000 8 H 3.442702 2.492126 0.000000 9 H 2.130519 4.305996 5.013260 0.000000 10 H 1.088624 2.458581 4.305925 2.494676 0.000000 11 S 5.219560 5.628569 4.112242 5.438448 6.172921 12 O 5.326166 6.241339 5.005988 4.978563 6.247676 13 O 5.090271 5.065795 3.759579 5.756832 5.935434 14 C 4.219038 4.574268 2.642096 4.656484 5.304951 15 H 4.876611 4.764732 2.442035 5.610126 5.934368 16 H 4.916467 5.559811 3.722434 4.917979 5.998835 17 C 3.672858 5.298869 4.653676 2.638685 4.571588 18 H 4.599868 5.996567 4.919333 3.720660 5.560234 19 H 4.042735 5.931139 5.609582 2.440182 4.764327 11 12 13 14 15 11 S 0.000000 12 O 1.409200 0.000000 13 O 1.407599 2.628789 0.000000 14 C 2.912418 3.346301 3.553051 0.000000 15 H 3.230372 3.989801 3.647429 1.079729 0.000000 16 H 3.027464 3.104300 4.019719 1.080502 1.801866 17 C 3.807260 3.108961 4.695997 2.942750 4.022130 18 H 3.503088 2.728452 4.630843 2.704726 3.726917 19 H 4.607897 3.689058 5.487641 4.023009 5.102515 16 17 18 19 16 H 0.000000 17 C 2.704445 0.000000 18 H 2.098302 1.082004 0.000000 19 H 3.726050 1.080705 1.800697 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5000764 0.6824750 0.5910248 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8037817092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000512 0.000236 0.000002 Rot= 1.000000 0.000017 0.000045 0.000083 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127936226679E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.27D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019941 0.000010175 -0.000024961 2 6 -0.000030730 0.000023849 -0.000096725 3 6 0.000059341 0.000052031 -0.000029170 4 6 0.000142549 0.000056511 0.000000483 5 6 0.000220775 0.000014546 0.000145094 6 6 0.000162572 -0.000033461 0.000131219 7 1 -0.000005758 0.000006137 -0.000005325 8 1 -0.000006796 0.000021772 -0.000022723 9 1 0.000020232 -0.000018140 0.000028820 10 1 0.000010019 -0.000009233 0.000025553 11 16 -0.000361452 -0.000184309 -0.000051905 12 8 -0.000394629 -0.000153470 0.000112267 13 8 -0.000093508 0.000028078 -0.000112380 14 6 0.000083455 0.000105633 0.000007703 15 1 0.000002792 0.000012211 -0.000000882 16 1 0.000015771 0.000007306 0.000002844 17 6 0.000124034 0.000053984 -0.000083932 18 1 0.000018081 0.000006118 -0.000024240 19 1 0.000013312 0.000000263 -0.000001741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394629 RMS 0.000101514 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032473426 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 8.24103 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.536800 -1.207816 -0.284910 2 6 0 1.453813 -1.372580 0.498894 3 6 0 0.650735 -0.232208 0.972034 4 6 0 1.032034 1.116640 0.475359 5 6 0 2.254094 1.212093 -0.340812 6 6 0 2.958506 0.123389 -0.704802 7 1 0 3.130514 -2.052818 -0.631699 8 1 0 1.126802 -2.362516 0.817569 9 1 0 2.554301 2.214467 -0.647461 10 1 0 3.854846 0.194044 -1.318557 11 16 0 -2.247596 -0.387265 -0.433883 12 8 0 -2.315414 1.018296 -0.506275 13 8 0 -1.863111 -1.459050 -1.261222 14 6 0 -0.380412 -0.433487 1.812571 15 1 0 -0.656113 -1.407641 2.187752 16 1 0 -0.980581 0.364363 2.225750 17 6 0 0.299507 2.215264 0.724266 18 1 0 -0.627253 2.208441 1.282734 19 1 0 0.561846 3.199170 0.362354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346981 0.000000 3 C 2.467582 1.472835 0.000000 4 C 2.871484 2.524810 1.487100 0.000000 5 C 2.437008 2.833036 2.525931 1.472643 0.000000 6 C 1.458168 2.439449 2.874723 2.467918 1.346834 7 H 1.089398 2.133610 3.469277 3.959123 3.392989 8 H 2.129997 1.090166 2.188312 3.497229 3.923068 9 H 3.441477 3.923278 3.497506 2.187063 1.090372 10 H 2.184235 3.394466 3.961669 3.469522 2.134201 11 S 4.856536 3.942252 3.225053 3.720810 4.778265 12 O 5.343085 4.575339 3.542202 3.489797 4.576607 13 O 4.513926 3.755992 3.579385 4.246382 4.993350 14 C 3.675478 2.443772 1.345466 2.487173 3.779631 15 H 4.043350 2.702824 2.137163 3.486276 4.661110 16 H 4.598601 3.453299 2.142170 2.771355 4.215330 17 C 4.212053 3.775691 2.484929 1.343699 2.441547 18 H 4.913201 4.215323 2.772464 2.144089 3.454094 19 H 4.872465 4.659952 3.486254 2.137938 2.703076 6 7 8 9 10 6 C 0.000000 7 H 2.184218 0.000000 8 H 3.442743 2.492219 0.000000 9 H 2.130557 4.306041 5.013266 0.000000 10 H 1.088629 2.458622 4.305956 2.494773 0.000000 11 S 5.238097 5.633584 4.105400 5.465605 6.193574 12 O 5.352990 6.253447 5.003129 5.016461 6.277841 13 O 5.105068 5.068052 3.751960 5.777973 5.952398 14 C 4.218489 4.574198 2.642512 4.655744 5.304259 15 H 4.876104 4.764882 2.442943 5.609354 5.933662 16 H 4.915547 5.559575 3.722888 4.916667 5.997705 17 C 3.672662 5.298091 4.652869 2.639267 4.571530 18 H 4.599500 5.995347 4.918000 3.721287 5.560010 19 H 4.042675 5.930394 5.608809 2.441156 4.764461 11 12 13 14 15 11 S 0.000000 12 O 1.409057 0.000000 13 O 1.407495 2.629024 0.000000 14 C 2.921484 3.350963 3.563479 0.000000 15 H 3.232176 3.987008 3.654438 1.079698 0.000000 16 H 3.040382 3.110204 4.032700 1.080502 1.801866 17 C 3.821282 3.128062 4.703155 2.943226 4.022492 18 H 3.508557 2.732560 4.631366 2.705816 3.727726 19 H 4.624876 3.713402 5.496857 4.023329 5.102765 16 17 18 19 16 H 0.000000 17 C 2.705349 0.000000 18 H 2.101129 1.082043 0.000000 19 H 3.726588 1.080682 1.800722 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5019815 0.6786204 0.5874987 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5623506873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000503 0.000220 -0.000028 Rot= 1.000000 0.000022 0.000052 0.000078 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128439681528E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023397 0.000014128 -0.000019260 2 6 -0.000024603 0.000021283 -0.000096665 3 6 0.000052970 0.000044872 -0.000033051 4 6 0.000127225 0.000054817 -0.000008154 5 6 0.000203136 0.000014779 0.000142941 6 6 0.000157810 -0.000033243 0.000132825 7 1 -0.000004384 0.000006450 -0.000004661 8 1 -0.000005070 0.000022739 -0.000022916 9 1 0.000017209 -0.000019182 0.000028939 10 1 0.000007829 -0.000009354 0.000027096 11 16 -0.000336290 -0.000164923 -0.000036328 12 8 -0.000352253 -0.000140473 0.000120667 13 8 -0.000092324 0.000035900 -0.000101984 14 6 0.000076596 0.000093368 0.000001319 15 1 0.000002638 0.000010943 -0.000001299 16 1 0.000014807 0.000005909 0.000001980 17 6 0.000101650 0.000038355 -0.000100279 18 1 0.000019048 0.000004086 -0.000027711 19 1 0.000010608 -0.000000456 -0.000003460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352253 RMS 0.000094041 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037904737 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 8.50680 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.538626 -1.208454 -0.285981 2 6 0 1.451830 -1.371517 0.492875 3 6 0 0.653851 -0.229116 0.969825 4 6 0 1.039530 1.119208 0.475026 5 6 0 2.267878 1.213079 -0.331930 6 6 0 2.969493 0.122785 -0.696546 7 1 0 3.128857 -2.054790 -0.635419 8 1 0 1.118033 -2.361316 0.804840 9 1 0 2.574783 2.215503 -0.631634 10 1 0 3.870240 0.192083 -1.303977 11 16 0 -2.255749 -0.391669 -0.434326 12 8 0 -2.332103 1.013655 -0.500062 13 8 0 -1.867394 -1.458054 -1.266652 14 6 0 -0.375729 -0.427836 1.812742 15 1 0 -0.654209 -1.401449 2.187190 16 1 0 -0.972184 0.371666 2.228100 17 6 0 0.305393 2.218222 0.717112 18 1 0 -0.626216 2.211976 1.267553 19 1 0 0.571272 3.201867 0.357146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346971 0.000000 3 C 2.467495 1.472865 0.000000 4 C 2.871312 2.524682 1.487128 0.000000 5 C 2.437056 2.833086 2.525782 1.472694 0.000000 6 C 1.458220 2.439459 2.874512 2.467833 1.346830 7 H 1.089387 2.133619 3.469229 3.958868 3.392987 8 H 2.130039 1.090158 2.188370 3.496997 3.923097 9 H 3.441550 3.923297 3.497257 2.187135 1.090352 10 H 2.184265 3.394441 3.961406 3.469486 2.134215 11 S 4.865715 3.945370 3.234785 3.737449 4.800927 12 O 5.357948 4.581824 3.552601 3.511388 4.607370 13 O 4.520733 3.757748 3.587311 4.257455 5.010901 14 C 3.675251 2.443881 1.345375 2.487124 3.779005 15 H 4.043268 2.703146 2.137139 3.486254 4.660505 16 H 4.598170 3.453337 2.142004 2.771115 4.214229 17 C 4.211370 3.775026 2.484904 1.343649 2.441751 18 H 4.912132 4.214240 2.772389 2.144050 3.454261 19 H 4.871861 4.659361 3.486236 2.137903 2.703437 6 7 8 9 10 6 C 0.000000 7 H 2.184254 0.000000 8 H 3.442792 2.492331 0.000000 9 H 2.130606 4.306091 5.013267 0.000000 10 H 1.088632 2.458669 4.305995 2.494892 0.000000 11 S 5.257050 5.639183 4.098469 5.492751 6.214885 12 O 5.379514 6.265441 4.999664 5.053640 6.307957 13 O 5.120502 5.071200 3.744294 5.799241 5.970325 14 C 4.217845 4.574122 2.643017 4.654861 5.303441 15 H 4.875493 4.765035 2.443988 5.608431 5.932809 16 H 4.914500 5.559313 3.723421 4.915158 5.996406 17 C 3.672426 5.297161 4.651908 2.639934 4.571452 18 H 4.599079 5.993928 4.916453 3.722005 5.559753 19 H 4.042583 5.929492 5.607886 2.442264 4.764591 11 12 13 14 15 11 S 0.000000 12 O 1.408931 0.000000 13 O 1.407396 2.629250 0.000000 14 C 2.930034 3.354752 3.573386 0.000000 15 H 3.233717 3.983639 3.661154 1.079669 0.000000 16 H 3.052659 3.115189 4.045067 1.080501 1.801865 17 C 3.833638 3.144659 4.708643 2.943799 4.022932 18 H 3.511514 2.733219 4.629453 2.707135 3.728720 19 H 4.640256 3.735326 5.504423 4.023719 5.103076 16 17 18 19 16 H 0.000000 17 C 2.706484 0.000000 18 H 2.104539 1.082091 0.000000 19 H 3.727300 1.080660 1.800751 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5044948 0.6748527 0.5840476 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3365650793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000490 0.000202 -0.000059 Rot= 1.000000 0.000026 0.000059 0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128910070992E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026532 0.000017634 -0.000013717 2 6 -0.000018134 0.000018767 -0.000096906 3 6 0.000047357 0.000038441 -0.000036502 4 6 0.000112770 0.000054844 -0.000016120 5 6 0.000186316 0.000015358 0.000141643 6 6 0.000153596 -0.000033019 0.000134521 7 1 -0.000003076 0.000006611 -0.000004055 8 1 -0.000003366 0.000023555 -0.000023105 9 1 0.000014293 -0.000020059 0.000029117 10 1 0.000005480 -0.000009477 0.000028735 11 16 -0.000314133 -0.000147523 -0.000022550 12 8 -0.000313978 -0.000127983 0.000128442 13 8 -0.000091687 0.000043069 -0.000092766 14 6 0.000070743 0.000082133 -0.000004180 15 1 0.000002545 0.000009711 -0.000001612 16 1 0.000013905 0.000004710 0.000001216 17 6 0.000081959 0.000022378 -0.000115816 18 1 0.000020694 0.000001980 -0.000031256 19 1 0.000008184 -0.000001130 -0.000005089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314133 RMS 0.000087777 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044267359 at pt 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 8.77255 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.540877 -1.208962 -0.286816 2 6 0 1.449988 -1.370532 0.486596 3 6 0 0.656812 -0.226296 0.967238 4 6 0 1.046581 1.121516 0.474183 5 6 0 2.281629 1.214047 -0.322730 6 6 0 2.980856 0.122323 -0.687650 7 1 0 3.127901 -2.056464 -0.638785 8 1 0 1.109422 -2.360195 0.791558 9 1 0 2.595156 2.216535 -0.615193 10 1 0 3.886307 0.190403 -1.288190 11 16 0 -2.263857 -0.395832 -0.434441 12 8 0 -2.347896 1.009257 -0.493063 13 8 0 -1.871896 -1.456669 -1.271993 14 6 0 -0.371149 -0.422615 1.812550 15 1 0 -0.652227 -1.395716 2.186306 16 1 0 -0.963942 0.378439 2.230149 17 6 0 0.310177 2.220639 0.708485 18 1 0 -0.626659 2.214702 1.250102 19 1 0 0.579352 3.204021 0.350317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346964 0.000000 3 C 2.467385 1.472895 0.000000 4 C 2.871092 2.524518 1.487152 0.000000 5 C 2.437103 2.833140 2.525597 1.472745 0.000000 6 C 1.458277 2.439473 2.874261 2.467724 1.346828 7 H 1.089375 2.133630 3.469165 3.958554 3.392979 8 H 2.130092 1.090146 2.188434 3.496710 3.923125 9 H 3.441629 3.923315 3.496955 2.187211 1.090329 10 H 2.184297 3.394413 3.961090 3.469434 2.134233 11 S 4.875290 3.948544 3.244034 3.753258 4.823446 12 O 5.372443 4.587706 3.561929 3.531379 4.637181 13 O 4.528190 3.759650 3.594766 4.267748 5.028478 14 C 3.674993 2.444021 1.345287 2.487072 3.778269 15 H 4.043157 2.703507 2.137112 3.486225 4.659789 16 H 4.597686 3.453394 2.141843 2.770881 4.212976 17 C 4.210560 3.774243 2.484875 1.343600 2.441978 18 H 4.910894 4.212992 2.772324 2.144024 3.454454 19 H 4.871134 4.658660 3.486211 2.137867 2.703838 6 7 8 9 10 6 C 0.000000 7 H 2.184290 0.000000 8 H 3.442850 2.492467 0.000000 9 H 2.130666 4.306146 5.013263 0.000000 10 H 1.088634 2.458723 4.306041 2.495036 0.000000 11 S 5.276326 5.645397 4.091554 5.519705 6.236752 12 O 5.405563 6.277279 4.995649 5.089813 6.337825 13 O 5.136524 5.075301 3.736692 5.820513 5.989158 14 C 4.217096 4.574041 2.643620 4.653818 5.302482 15 H 4.874767 4.765196 2.445188 5.607339 5.931794 16 H 4.913307 5.559021 3.724043 4.913426 5.994913 17 C 3.672145 5.296066 4.650778 2.640695 4.571353 18 H 4.598598 5.992284 4.914664 3.722825 5.559458 19 H 4.042458 5.928417 5.606796 2.443524 4.764720 11 12 13 14 15 11 S 0.000000 12 O 1.408820 0.000000 13 O 1.407303 2.629468 0.000000 14 C 2.938032 3.357624 3.582724 0.000000 15 H 3.235033 3.979724 3.667580 1.079640 0.000000 16 H 3.064200 3.119158 4.056724 1.080500 1.801864 17 C 3.844197 3.158562 4.712359 2.944480 4.023456 18 H 3.511836 2.730270 4.624991 2.708704 3.729913 19 H 4.653883 3.754604 5.510221 4.024185 5.103452 16 17 18 19 16 H 0.000000 17 C 2.707867 0.000000 18 H 2.108581 1.082149 0.000000 19 H 3.728195 1.080638 1.800785 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5076182 0.6711894 0.5806923 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1277261709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000476 0.000181 -0.000091 Rot= 1.000000 0.000031 0.000065 0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129353492132E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.23D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029395 0.000020624 -0.000008259 2 6 -0.000011425 0.000016352 -0.000097390 3 6 0.000042456 0.000032741 -0.000039633 4 6 0.000099076 0.000056440 -0.000023454 5 6 0.000170340 0.000016177 0.000141015 6 6 0.000149929 -0.000032588 0.000136319 7 1 -0.000001837 0.000006619 -0.000003484 8 1 -0.000001721 0.000024140 -0.000023252 9 1 0.000011530 -0.000020696 0.000029291 10 1 0.000003031 -0.000009560 0.000030413 11 16 -0.000294834 -0.000131932 -0.000010308 12 8 -0.000279505 -0.000116186 0.000135763 13 8 -0.000091535 0.000049649 -0.000084681 14 6 0.000065641 0.000071856 -0.000009065 15 1 0.000002499 0.000008519 -0.000001846 16 1 0.000013031 0.000003709 0.000000528 17 6 0.000064968 0.000006107 -0.000130542 18 1 0.000022918 -0.000000187 -0.000034771 19 1 0.000006045 -0.000001785 -0.000006642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294834 RMS 0.000082675 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051087413 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 9.03830 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.543567 -1.209333 -0.287392 2 6 0 1.448331 -1.369637 0.480107 3 6 0 0.659606 -0.223780 0.964287 4 6 0 1.053135 1.123541 0.472821 5 6 0 2.295242 1.214995 -0.313263 6 6 0 2.992524 0.122017 -0.678148 7 1 0 3.127699 -2.057820 -0.641752 8 1 0 1.101075 -2.359167 0.777816 9 1 0 2.615250 2.217566 -0.598229 10 1 0 3.902937 0.189033 -1.271259 11 16 0 -2.271885 -0.399722 -0.434234 12 8 0 -2.362678 1.005148 -0.485303 13 8 0 -1.876612 -1.454893 -1.277221 14 6 0 -0.366694 -0.417874 1.811988 15 1 0 -0.650156 -1.390494 2.185115 16 1 0 -0.955919 0.384625 2.231856 17 6 0 0.313826 2.222477 0.698400 18 1 0 -0.628567 2.216556 1.230431 19 1 0 0.586023 3.205600 0.341874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346958 0.000000 3 C 2.467251 1.472924 0.000000 4 C 2.870821 2.524316 1.487172 0.000000 5 C 2.437151 2.833200 2.525374 1.472794 0.000000 6 C 1.458337 2.439492 2.873965 2.467591 1.346827 7 H 1.089363 2.133645 3.469085 3.958175 3.392965 8 H 2.130157 1.090131 2.188502 3.496366 3.923152 9 H 3.441715 3.923333 3.496595 2.187292 1.090303 10 H 2.184332 3.394381 3.960716 3.469365 2.134254 11 S 4.885244 3.951805 3.252761 3.768135 4.845678 12 O 5.386496 4.592974 3.570122 3.549620 4.665818 13 O 4.536303 3.761744 3.601721 4.277194 5.045977 14 C 3.674701 2.444193 1.345200 2.487015 3.777415 15 H 4.043016 2.703911 2.137082 3.486191 4.658952 16 H 4.597142 3.453473 2.141684 2.770650 4.211555 17 C 4.209614 3.773332 2.484841 1.343549 2.442230 18 H 4.909474 4.211564 2.772267 2.144009 3.454673 19 H 4.870277 4.657841 3.486182 2.137829 2.704282 6 7 8 9 10 6 C 0.000000 7 H 2.184328 0.000000 8 H 3.442918 2.492627 0.000000 9 H 2.130739 4.306208 5.013254 0.000000 10 H 1.088634 2.458784 4.306095 2.495206 0.000000 11 S 5.295820 5.652244 4.084770 5.546277 6.259047 12 O 5.430957 6.288918 4.991159 5.124694 6.367237 13 O 5.153059 5.080401 3.729277 5.841645 6.008803 14 C 4.216231 4.573954 2.644329 4.652600 5.301368 15 H 4.873919 4.765364 2.446555 5.606067 5.930605 16 H 4.911953 5.558696 3.724762 4.911447 5.993209 17 C 3.671816 5.294793 4.649465 2.641557 4.571232 18 H 4.598049 5.990400 4.912613 3.723754 5.559121 19 H 4.042298 5.927161 5.605529 2.444948 4.764850 11 12 13 14 15 11 S 0.000000 12 O 1.408727 0.000000 13 O 1.407215 2.629676 0.000000 14 C 2.945436 3.359537 3.591444 0.000000 15 H 3.236143 3.975294 3.673705 1.079613 0.000000 16 H 3.074898 3.122014 4.067569 1.080500 1.801866 17 C 3.852881 3.169656 4.714249 2.945274 4.024070 18 H 3.509490 2.723673 4.617951 2.710537 3.731313 19 H 4.665655 3.771081 5.514185 4.024733 5.103896 16 17 18 19 16 H 0.000000 17 C 2.709510 0.000000 18 H 2.113288 1.082218 0.000000 19 H 3.729279 1.080617 1.800824 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5113409 0.6676474 0.5774522 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9368751189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000459 0.000157 -0.000123 Rot= 1.000000 0.000036 0.000072 0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129775593077E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032047 0.000023044 -0.000002826 2 6 -0.000004548 0.000014063 -0.000097980 3 6 0.000038187 0.000027766 -0.000042563 4 6 0.000086108 0.000059274 -0.000030183 5 6 0.000155296 0.000017112 0.000140804 6 6 0.000146735 -0.000031766 0.000138167 7 1 -0.000000677 0.000006480 -0.000002927 8 1 -0.000000178 0.000024418 -0.000023318 9 1 0.000008980 -0.000021028 0.000029397 10 1 0.000000577 -0.000009558 0.000032055 11 16 -0.000278213 -0.000117927 0.000000671 12 8 -0.000248536 -0.000105218 0.000142724 13 8 -0.000091799 0.000055634 -0.000077701 14 6 0.000061063 0.000062456 -0.000013572 15 1 0.000002476 0.000007380 -0.000002042 16 1 0.000012154 0.000002912 -0.000000090 17 6 0.000050612 -0.000010232 -0.000144385 18 1 0.000025519 -0.000002373 -0.000038121 19 1 0.000004197 -0.000002436 -0.000008110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278213 RMS 0.000078657 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058127380 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 9.30404 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.546700 -1.209563 -0.287688 2 6 0 1.446902 -1.368843 0.473466 3 6 0 0.662224 -0.221588 0.960989 4 6 0 1.059156 1.125272 0.470947 5 6 0 2.308610 1.215927 -0.303591 6 6 0 3.004411 0.121876 -0.668091 7 1 0 3.128291 -2.058845 -0.644275 8 1 0 1.093099 -2.358244 0.763726 9 1 0 2.634892 2.218602 -0.580860 10 1 0 3.919999 0.187988 -1.253280 11 16 0 -2.279799 -0.403318 -0.433711 12 8 0 -2.376366 1.001356 -0.476828 13 8 0 -1.881529 -1.452735 -1.282312 14 6 0 -0.362394 -0.413646 1.811049 15 1 0 -0.648006 -1.385818 2.183625 16 1 0 -0.948190 0.390182 2.233166 17 6 0 0.316352 2.223714 0.686925 18 1 0 -0.631861 2.217503 1.208675 19 1 0 0.591277 3.206591 0.331878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.467091 1.472953 0.000000 4 C 2.870500 2.524076 1.487188 0.000000 5 C 2.437199 2.833265 2.525113 1.472842 0.000000 6 C 1.458401 2.439514 2.873623 2.467433 1.346828 7 H 1.089349 2.133663 3.468987 3.957732 3.392944 8 H 2.130234 1.090111 2.188576 3.495963 3.923178 9 H 3.441808 3.923351 3.496175 2.187376 1.090273 10 H 2.184369 3.394346 3.960282 3.469277 2.134278 11 S 4.895554 3.955187 3.260938 3.782011 4.867482 12 O 5.400048 4.597638 3.577141 3.566012 4.693085 13 O 4.545066 3.764073 3.608159 4.285752 5.063292 14 C 3.674372 2.444398 1.345114 2.486955 3.776436 15 H 4.042846 2.704361 2.137048 3.486150 4.657992 16 H 4.596537 3.453574 2.141525 2.770417 4.209957 17 C 4.208529 3.772290 2.484802 1.343495 2.442509 18 H 4.907865 4.209948 2.772214 2.144003 3.454920 19 H 4.869287 4.656901 3.486147 2.137788 2.704773 6 7 8 9 10 6 C 0.000000 7 H 2.184367 0.000000 8 H 3.442994 2.492813 0.000000 9 H 2.130824 4.306276 5.013238 0.000000 10 H 1.088632 2.458851 4.306156 2.495404 0.000000 11 S 5.315415 5.659730 4.078239 5.572279 6.281626 12 O 5.455532 6.300327 4.986289 5.158024 6.395987 13 O 5.170017 5.086528 3.722181 5.862492 6.029141 14 C 4.215245 4.573858 2.645148 4.651202 5.300091 15 H 4.872943 4.765543 2.448095 5.604609 5.929237 16 H 4.910431 5.558336 3.725582 4.909210 5.991282 17 C 3.671437 5.293336 4.647964 2.642524 4.571088 18 H 4.597431 5.988265 4.910288 3.724797 5.558739 19 H 4.042106 5.925718 5.604079 2.446543 4.764985 11 12 13 14 15 11 S 0.000000 12 O 1.408649 0.000000 13 O 1.407132 2.629873 0.000000 14 C 2.952202 3.360461 3.599495 0.000000 15 H 3.237051 3.970370 3.679508 1.079586 0.000000 16 H 3.084649 3.123666 4.077506 1.080499 1.801871 17 C 3.859679 3.177926 4.714325 2.946187 4.024776 18 H 3.504544 2.713527 4.608398 2.712639 3.732923 19 H 4.675537 3.784702 5.516313 4.025363 5.104411 16 17 18 19 16 H 0.000000 17 C 2.711415 0.000000 18 H 2.118667 1.082298 0.000000 19 H 3.730552 1.080597 1.800870 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5156385 0.6642399 0.5743430 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7646019173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000440 0.000133 -0.000153 Rot= 1.000000 0.000041 0.000078 0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130181400783E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034570 0.000024864 0.000002600 2 6 0.000002391 0.000011934 -0.000098515 3 6 0.000034512 0.000023469 -0.000045380 4 6 0.000073895 0.000062855 -0.000036339 5 6 0.000141289 0.000018021 0.000140710 6 6 0.000143923 -0.000030412 0.000139997 7 1 0.000000399 0.000006218 -0.000002356 8 1 0.000001230 0.000024339 -0.000023265 9 1 0.000006701 -0.000021013 0.000029379 10 1 -0.000001778 -0.000009436 0.000033578 11 16 -0.000264034 -0.000105249 0.000010545 12 8 -0.000220778 -0.000095296 0.000149346 13 8 -0.000092440 0.000061091 -0.000071702 14 6 0.000056781 0.000053842 -0.000017911 15 1 0.000002456 0.000006302 -0.000002232 16 1 0.000011247 0.000002310 -0.000000656 17 6 0.000038744 -0.000026236 -0.000157181 18 1 0.000028266 -0.000004505 -0.000041135 19 1 0.000002626 -0.000003097 -0.000009483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264034 RMS 0.000075611 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064861037 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 9.56979 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.550275 -1.209650 -0.287684 2 6 0 1.445739 -1.368152 0.466737 3 6 0 0.664665 -0.219727 0.957370 4 6 0 1.064629 1.126705 0.468580 5 6 0 2.321639 1.216842 -0.293785 6 6 0 3.016432 0.121904 -0.657547 7 1 0 3.129700 -2.059536 -0.646309 8 1 0 1.085594 -2.357433 0.749420 9 1 0 2.653924 2.219646 -0.563222 10 1 0 3.937353 0.187279 -1.234382 11 16 0 -2.287572 -0.406607 -0.432890 12 8 0 -2.388914 0.997899 -0.467700 13 8 0 -1.886634 -1.450214 -1.287253 14 6 0 -0.358283 -0.409946 1.809717 15 1 0 -0.645800 -1.381707 2.181827 16 1 0 -0.940832 0.395091 2.234017 17 6 0 0.317816 2.224351 0.674178 18 1 0 -0.636405 2.217539 1.185045 19 1 0 0.595166 3.206998 0.320445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466907 1.472982 0.000000 4 C 2.870128 2.523799 1.487201 0.000000 5 C 2.437248 2.833336 2.524814 1.472888 0.000000 6 C 1.458470 2.439540 2.873234 2.467250 1.346830 7 H 1.089336 2.133685 3.468873 3.957225 3.392918 8 H 2.130324 1.090088 2.188655 3.495501 3.923204 9 H 3.441909 3.923369 3.495696 2.187463 1.090241 10 H 2.184407 3.394306 3.959788 3.469171 2.134305 11 S 4.906193 3.958726 3.268555 3.794858 4.888739 12 O 5.413064 4.601731 3.582985 3.580526 4.718844 13 O 4.554467 3.766686 3.614077 4.293415 5.080327 14 C 3.674007 2.444637 1.345028 2.486890 3.775333 15 H 4.042646 2.704857 2.137010 3.486103 4.656910 16 H 4.595868 3.453697 2.141367 2.770181 4.208180 17 C 4.207305 3.771116 2.484758 1.343438 2.442812 18 H 4.906066 4.208143 2.772163 2.144005 3.455193 19 H 4.868167 4.655843 3.486108 2.137746 2.705310 6 7 8 9 10 6 C 0.000000 7 H 2.184407 0.000000 8 H 3.443080 2.493025 0.000000 9 H 2.130923 4.306352 5.013217 0.000000 10 H 1.088627 2.458924 4.306223 2.495629 0.000000 11 S 5.335003 5.667854 4.072079 5.597551 6.304347 12 O 5.479158 6.311490 4.981148 5.189605 6.423906 13 O 5.187305 5.093691 3.715537 5.882921 6.050042 14 C 4.214137 4.573756 2.646076 4.649622 5.298651 15 H 4.871841 4.765733 2.449808 5.602965 5.927689 16 H 4.908738 5.557941 3.726503 4.906711 5.989130 17 C 3.671009 5.291698 4.646277 2.643593 4.570921 18 H 4.596743 5.985882 4.907690 3.725950 5.558314 19 H 4.041881 5.924091 5.602449 2.448308 4.765124 11 12 13 14 15 11 S 0.000000 12 O 1.408588 0.000000 13 O 1.407055 2.630059 0.000000 14 C 2.958286 3.360375 3.606832 0.000000 15 H 3.237743 3.964967 3.684952 1.079561 0.000000 16 H 3.093351 3.124035 4.086445 1.080499 1.801882 17 C 3.864659 3.183466 4.712667 2.947215 4.025570 18 H 3.497172 2.700070 4.596492 2.715003 3.734734 19 H 4.683571 3.795526 5.516669 4.026075 5.104993 16 17 18 19 16 H 0.000000 17 C 2.713574 0.000000 18 H 2.124696 1.082390 0.000000 19 H 3.732006 1.080576 1.800925 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5204752 0.6609749 0.5713743 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6109092284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000420 0.000109 -0.000182 Rot= 1.000000 0.000046 0.000083 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130575148169E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.85D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037037 0.000026097 0.000008033 2 6 0.000009303 0.000010006 -0.000098813 3 6 0.000031405 0.000019772 -0.000048148 4 6 0.000062566 0.000066578 -0.000041961 5 6 0.000128409 0.000018766 0.000140426 6 6 0.000141393 -0.000028450 0.000141738 7 1 0.000001381 0.000005861 -0.000001759 8 1 0.000002478 0.000023891 -0.000023068 9 1 0.000004723 -0.000020645 0.000029176 10 1 -0.000003947 -0.000009173 0.000034892 11 16 -0.000252048 -0.000093655 0.000019472 12 8 -0.000195981 -0.000086552 0.000155548 13 8 -0.000093393 0.000066022 -0.000066580 14 6 0.000052584 0.000045926 -0.000022260 15 1 0.000002430 0.000005310 -0.000002435 16 1 0.000010292 0.000001873 -0.000001187 17 6 0.000029151 -0.000041371 -0.000168696 18 1 0.000030889 -0.000006502 -0.000043635 19 1 0.000001327 -0.000003753 -0.000010742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252048 RMS 0.000073383 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070808365 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 9.83555 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001463 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00765 -9.83555 2 -0.00761 -9.56979 3 -0.00757 -9.30404 4 -0.00753 -9.03830 5 -0.00748 -8.77255 6 -0.00744 -8.50680 7 -0.00739 -8.24103 8 -0.00733 -7.97524 9 -0.00727 -7.70944 10 -0.00721 -7.44363 11 -0.00714 -7.17781 12 -0.00706 -6.91197 13 -0.00698 -6.64613 14 -0.00688 -6.38028 15 -0.00678 -6.11443 16 -0.00667 -5.84858 17 -0.00655 -5.58273 18 -0.00642 -5.31688 19 -0.00627 -5.05103 20 -0.00611 -4.78518 21 -0.00593 -4.51932 22 -0.00574 -4.25347 23 -0.00552 -3.98762 24 -0.00529 -3.72177 25 -0.00502 -3.45592 26 -0.00473 -3.19006 27 -0.00442 -2.92421 28 -0.00407 -2.65836 29 -0.00368 -2.39251 30 -0.00326 -2.12666 31 -0.00282 -1.86081 32 -0.00234 -1.59496 33 -0.00184 -1.32911 34 -0.00134 -1.06326 35 -0.00086 -0.79742 36 -0.00044 -0.53159 37 -0.00012 -0.26579 38 0.00000 0.00000 39 -0.00018 0.26581 40 -0.00081 0.53157 41 -0.00209 0.79737 42 -0.00419 1.06320 43 -0.00726 1.32904 44 -0.01133 1.59490 45 -0.01630 1.86076 46 -0.02195 2.12662 47 -0.02803 2.39248 48 -0.03423 2.65834 49 -0.04025 2.92419 50 -0.04580 3.18998 51 -0.05061 3.45564 52 -0.05450 3.72093 53 -0.05745 3.98558 54 -0.05966 4.25004 55 -0.06133 4.51467 56 -0.06264 4.77934 57 -0.06371 5.04440 58 -0.06463 5.30983 59 -0.06543 5.57543 60 -0.06614 5.84108 61 -0.06677 6.10677 62 -0.06734 6.37247 63 -0.06784 6.63818 64 -0.06829 6.90392 65 -0.06870 7.16968 66 -0.06908 7.43546 67 -0.06941 7.70127 68 -0.06972 7.96710 69 -0.07000 8.23294 70 -0.07025 8.49879 71 -0.07047 8.76465 72 -0.07067 9.03051 73 -0.07085 9.29638 74 -0.07101 9.56226 75 -0.07115 9.82814 76 -0.07127 10.09401 77 -0.07138 10.35989 78 -0.07147 10.62576 79 -0.07155 10.89162 80 -0.07161 11.15748 81 -0.07167 11.42334 82 -0.07172 11.68919 83 -0.07176 11.95505 84 -0.07180 12.22092 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.550275 -1.209650 -0.287684 2 6 0 1.445739 -1.368152 0.466737 3 6 0 0.664665 -0.219727 0.957370 4 6 0 1.064629 1.126705 0.468580 5 6 0 2.321639 1.216842 -0.293785 6 6 0 3.016432 0.121904 -0.657547 7 1 0 3.129700 -2.059536 -0.646309 8 1 0 1.085594 -2.357433 0.749420 9 1 0 2.653924 2.219646 -0.563222 10 1 0 3.937353 0.187279 -1.234382 11 16 0 -2.287572 -0.406607 -0.432890 12 8 0 -2.388914 0.997899 -0.467700 13 8 0 -1.886634 -1.450214 -1.287253 14 6 0 -0.358283 -0.409946 1.809717 15 1 0 -0.645800 -1.381707 2.181827 16 1 0 -0.940832 0.395091 2.234017 17 6 0 0.317816 2.224351 0.674178 18 1 0 -0.636405 2.217539 1.185045 19 1 0 0.595166 3.206998 0.320445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466907 1.472982 0.000000 4 C 2.870128 2.523799 1.487201 0.000000 5 C 2.437248 2.833336 2.524814 1.472888 0.000000 6 C 1.458470 2.439540 2.873234 2.467250 1.346830 7 H 1.089336 2.133685 3.468873 3.957225 3.392918 8 H 2.130324 1.090088 2.188655 3.495501 3.923204 9 H 3.441909 3.923369 3.495696 2.187463 1.090241 10 H 2.184407 3.394306 3.959788 3.469171 2.134305 11 S 4.906193 3.958726 3.268555 3.794858 4.888739 12 O 5.413064 4.601731 3.582985 3.580526 4.718844 13 O 4.554467 3.766686 3.614077 4.293415 5.080327 14 C 3.674007 2.444637 1.345028 2.486890 3.775333 15 H 4.042646 2.704857 2.137010 3.486103 4.656910 16 H 4.595868 3.453697 2.141367 2.770181 4.208180 17 C 4.207305 3.771116 2.484758 1.343438 2.442812 18 H 4.906066 4.208143 2.772163 2.144005 3.455193 19 H 4.868167 4.655843 3.486108 2.137746 2.705310 6 7 8 9 10 6 C 0.000000 7 H 2.184407 0.000000 8 H 3.443080 2.493025 0.000000 9 H 2.130923 4.306352 5.013217 0.000000 10 H 1.088627 2.458924 4.306223 2.495629 0.000000 11 S 5.335003 5.667854 4.072079 5.597551 6.304347 12 O 5.479158 6.311490 4.981148 5.189605 6.423906 13 O 5.187305 5.093691 3.715537 5.882921 6.050042 14 C 4.214137 4.573756 2.646076 4.649622 5.298651 15 H 4.871841 4.765733 2.449808 5.602965 5.927689 16 H 4.908738 5.557941 3.726503 4.906711 5.989130 17 C 3.671009 5.291698 4.646277 2.643593 4.570921 18 H 4.596743 5.985882 4.907690 3.725950 5.558314 19 H 4.041881 5.924091 5.602449 2.448308 4.765124 11 12 13 14 15 11 S 0.000000 12 O 1.408588 0.000000 13 O 1.407055 2.630059 0.000000 14 C 2.958286 3.360375 3.606832 0.000000 15 H 3.237743 3.964967 3.684952 1.079561 0.000000 16 H 3.093351 3.124035 4.086445 1.080499 1.801882 17 C 3.864659 3.183466 4.712667 2.947215 4.025570 18 H 3.497172 2.700070 4.596492 2.715003 3.734734 19 H 4.683571 3.795526 5.516669 4.026075 5.104993 16 17 18 19 16 H 0.000000 17 C 2.713574 0.000000 18 H 2.124696 1.082390 0.000000 19 H 3.732006 1.080576 1.800925 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5204752 0.6609749 0.5713743 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18659 -1.11843 -1.09018 -1.01278 -0.99031 Alpha occ. eigenvalues -- -0.90302 -0.83589 -0.76733 -0.73671 -0.71991 Alpha occ. eigenvalues -- -0.62809 -0.60558 -0.59298 -0.56112 -0.54510 Alpha occ. eigenvalues -- -0.54124 -0.52735 -0.52364 -0.50840 -0.49100 Alpha occ. eigenvalues -- -0.48655 -0.44860 -0.44032 -0.43998 -0.42681 Alpha occ. eigenvalues -- -0.40058 -0.39697 -0.35204 -0.31919 Alpha virt. eigenvalues -- -0.02976 -0.01290 0.01531 0.03718 0.03972 Alpha virt. eigenvalues -- 0.09352 0.11225 0.13954 0.14317 0.15385 Alpha virt. eigenvalues -- 0.16796 0.18938 0.19573 0.19906 0.21106 Alpha virt. eigenvalues -- 0.21447 0.21705 0.22045 0.22288 0.22488 Alpha virt. eigenvalues -- 0.22668 0.22791 0.23884 0.30516 0.31330 Alpha virt. eigenvalues -- 0.31678 0.32812 0.35404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110237 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194928 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.901499 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.984091 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148150 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155986 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853629 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.843955 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849568 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850885 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.855101 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.582254 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.571769 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.428321 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839115 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834483 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.317294 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834811 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.843923 Mulliken charges: 1 1 C -0.110237 2 C -0.194928 3 C 0.098501 4 C 0.015909 5 C -0.148150 6 C -0.155986 7 H 0.146371 8 H 0.156045 9 H 0.150432 10 H 0.149115 11 S 1.144899 12 O -0.582254 13 O -0.571769 14 C -0.428321 15 H 0.160885 16 H 0.165517 17 C -0.317294 18 H 0.165189 19 H 0.156077 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036133 2 C -0.038883 3 C 0.098501 4 C 0.015909 5 C 0.002281 6 C -0.006871 11 S 1.144899 12 O -0.582254 13 O -0.571769 14 C -0.101919 17 C 0.003973 APT charges: 1 1 C -0.110237 2 C -0.194928 3 C 0.098501 4 C 0.015909 5 C -0.148150 6 C -0.155986 7 H 0.146371 8 H 0.156045 9 H 0.150432 10 H 0.149115 11 S 1.144899 12 O -0.582254 13 O -0.571769 14 C -0.428321 15 H 0.160885 16 H 0.165517 17 C -0.317294 18 H 0.165189 19 H 0.156077 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.036133 2 C -0.038883 3 C 0.098501 4 C 0.015909 5 C 0.002281 6 C -0.006871 11 S 1.144899 12 O -0.582254 13 O -0.571769 14 C -0.101919 17 C 0.003973 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1275 Y= 0.2628 Z= 1.4868 Tot= 1.5152 N-N= 3.286109092284D+02 E-N=-5.858621284937D+02 KE=-3.419242323437D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.536 -17.861 120.033 -35.002 10.038 44.932 This type of calculation cannot be archived. Children are likely to live up to what you believe of them. -- Lady Bird Johnson Job cpu time: 0 days 0 hours 4 minutes 40.8 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Sun Jan 28 17:47:51 2018.