Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10038975/Gau-88276.inp" -scrdir="/home/scan-user-1/run/10038975/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 88277. 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 19-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.363281.cx1/rwf ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.51576 -1.17061 -0.23122 C 1.42805 -1.4019 0.54129 C 0.48963 -0.3354 0.88071 C 0.76241 0.99843 0.35251 C 1.93537 1.17385 -0.49833 C 2.7784 0.14947 -0.76691 H -0.9099 -1.6277 1.8708 H 3.21999 -1.9657 -0.47667 H 1.2153 -2.39392 0.93862 C -0.67848 -0.62111 1.54601 C -0.12981 2.02156 0.52518 H 2.10913 2.17206 -0.90118 H 3.66136 0.27986 -1.38878 H -0.05887 2.94944 -0.02931 S -2.06523 -0.27954 -0.28946 O -1.76677 1.13231 -0.44904 O -1.81687 -1.38197 -1.15902 H -0.8869 2.04138 1.3015 H -1.24526 0.12872 2.08545 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 2.515763 -1.170608 -0.231224 2 6 0 1.428051 -1.401901 0.541294 3 6 0 0.489626 -0.335396 0.880714 4 6 0 0.762410 0.998432 0.352513 5 6 0 1.935371 1.173851 -0.498334 6 6 0 2.778395 0.149465 -0.766913 7 1 0 -0.909900 -1.627698 1.870801 8 1 0 3.219988 -1.965700 -0.476668 9 1 0 1.215297 -2.393917 0.938619 10 6 0 -0.678484 -0.621113 1.546009 11 6 0 -0.129813 2.021558 0.525182 12 1 0 2.109130 2.172064 -0.901184 13 1 0 3.661361 0.279862 -1.388776 14 1 0 -0.058866 2.949437 -0.029309 15 16 0 -2.065228 -0.279539 -0.289461 16 8 0 -1.766769 1.132310 -0.449041 17 8 0 -1.816871 -1.381965 -1.159022 18 1 0 -0.886903 2.041378 1.301501 19 1 0 -1.245261 0.128721 2.085448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354030 0.000000 3 C 2.457482 1.460575 0.000000 4 C 2.849514 2.498062 1.460310 0.000000 5 C 2.429957 2.823597 2.503953 1.459640 0.000000 6 C 1.448631 2.437534 2.861508 2.457245 1.353584 7 H 4.045072 2.698998 2.146856 3.463867 4.642956 8 H 1.090113 2.136622 3.457637 3.938694 3.392269 9 H 2.134533 1.089600 2.183451 3.472270 3.913095 10 C 3.696446 2.461010 1.374312 2.474578 3.772727 11 C 4.214397 3.761286 2.462791 1.368453 2.455845 12 H 3.433315 3.913801 3.476393 2.182389 1.090371 13 H 2.180868 3.397230 3.948295 3.457217 2.138024 14 H 4.862536 4.633644 3.452407 2.150977 2.711028 15 S 4.667213 3.762027 2.810642 3.168734 4.261545 16 O 4.867336 4.196411 3.002287 2.656531 3.702701 17 O 4.435899 3.663467 3.252039 3.821481 4.587813 18 H 4.923844 4.218186 2.778659 2.169919 3.457924 19 H 4.604403 3.445840 2.162550 2.791094 4.229024 6 7 8 9 10 6 C 0.000000 7 H 4.870253 0.000000 8 H 2.180176 4.762440 0.000000 9 H 3.438155 2.443873 2.491023 0.000000 10 C 4.230060 1.082708 4.593171 2.664238 0.000000 11 C 3.692142 3.966900 5.303121 4.634293 2.885626 12 H 2.134678 5.588974 4.305265 5.003198 4.643424 13 H 1.087817 5.929591 2.463595 4.306866 5.315917 14 H 4.053881 5.028403 5.925334 5.577796 3.951504 15 S 4.885969 2.796256 5.550828 4.091530 2.325657 16 O 4.661067 3.705879 5.870790 4.822094 2.870380 17 O 4.859578 3.172193 5.116278 3.823374 3.031833 18 H 4.614334 3.713051 6.007089 4.921663 2.681806 19 H 4.932160 1.800985 5.557831 3.705842 1.083735 11 12 13 14 15 11 C 0.000000 12 H 2.658954 0.000000 13 H 4.590179 2.495515 0.000000 14 H 1.083260 2.462657 4.776491 0.000000 15 S 3.115208 4.879531 5.857922 3.810440 0.000000 16 O 2.102260 4.038331 5.574439 2.528845 1.451847 17 O 4.155319 5.301989 5.729353 4.809145 1.425889 18 H 1.084550 3.720902 5.570210 1.811428 3.050617 19 H 2.694714 4.934284 6.013985 3.719700 2.545430 16 17 18 19 16 O 0.000000 17 O 2.613075 0.000000 18 H 2.159853 4.317209 0.000000 19 H 2.775391 3.624292 2.097916 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6575772 0.8108736 0.6889872 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0721731444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.540825392585E-02 A.U. after 22 cycles NFock= 21 Conv=0.10D-07 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.67D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.81D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16687 -1.09744 -1.08153 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77303 -0.74641 -0.71335 Alpha occ. eigenvalues -- -0.63301 -0.61061 -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 -- -0.39986 -0.37825 -0.34186 -0.31061 Alpha virt. eigenvalues -- -0.03546 -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 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20815 0.21282 0.21435 0.21469 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22677 0.23313 0.28455 0.29399 Alpha virt. eigenvalues -- 0.30003 0.30519 0.33596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058260 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243053 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808387 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142077 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079198 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209111 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 0.826396 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857459 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838214 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529709 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101256 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856489 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846395 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852584 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808460 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.645435 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621932 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848905 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826682 Mulliken charges: 1 1 C -0.058260 2 C -0.243053 3 C 0.191613 4 C -0.142077 5 C -0.079198 6 C -0.209111 7 H 0.173604 8 H 0.142541 9 H 0.161786 10 C -0.529709 11 C -0.101256 12 H 0.143511 13 H 0.153605 14 H 0.147416 15 S 1.191540 16 O -0.645435 17 O -0.621932 18 H 0.151095 19 H 0.173318 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084282 2 C -0.081267 3 C 0.191613 4 C -0.142077 5 C 0.064313 6 C -0.055505 10 C -0.182786 11 C 0.197255 15 S 1.191540 16 O -0.645435 17 O -0.621932 APT charges: 1 1 C -0.058260 2 C -0.243053 3 C 0.191613 4 C -0.142077 5 C -0.079198 6 C -0.209111 7 H 0.173604 8 H 0.142541 9 H 0.161786 10 C -0.529709 11 C -0.101256 12 H 0.143511 13 H 0.153605 14 H 0.147416 15 S 1.191540 16 O -0.645435 17 O -0.621932 18 H 0.151095 19 H 0.173318 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084282 2 C -0.081267 3 C 0.191613 4 C -0.142077 5 C 0.064313 6 C -0.055505 10 C -0.182786 11 C 0.197255 15 S 1.191540 16 O -0.645435 17 O -0.621932 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4327 Y= 1.3993 Z= 2.4968 Tot= 2.8947 N-N= 3.410721731444D+02 E-N=-6.107242298305D+02 KE=-3.438877050973D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.506 -5.257 124.265 -19.005 1.583 50.924 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006255 0.000009167 -0.000010251 2 6 -0.000012124 0.000003276 0.000006449 3 6 0.000028189 0.000006498 -0.000034925 4 6 0.000053673 -0.000045960 0.000016419 5 6 -0.000013975 0.000006446 0.000013535 6 6 0.000004824 -0.000015506 0.000001840 7 1 -0.000000169 -0.000000591 -0.000006836 8 1 0.000000408 0.000000298 0.000000434 9 1 0.000002175 0.000000989 0.000004060 10 6 -0.000034695 0.000012576 -0.000002621 11 6 -0.000076897 0.000020631 -0.000018321 12 1 0.000000185 -0.000000076 0.000001032 13 1 -0.000000815 -0.000000377 -0.000000533 14 1 0.000014395 0.000004896 -0.000012406 15 16 -0.000003638 -0.000057483 0.000010010 16 8 0.000017818 0.000057179 0.000016126 17 8 0.000000689 -0.000000584 -0.000000129 18 1 0.000006515 0.000000477 0.000011014 19 1 0.000007187 -0.000001857 0.000005103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076897 RMS 0.000020709 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2659 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.556788 -1.162583 -0.211517 2 6 0 1.470241 -1.393652 0.560396 3 6 0 0.531212 -0.326283 0.904037 4 6 0 0.805604 1.011676 0.374849 5 6 0 1.979560 1.183426 -0.479109 6 6 0 2.820112 0.158949 -0.747992 7 1 0 -0.860279 -1.617225 1.903829 8 1 0 3.261291 -1.957047 -0.457973 9 1 0 1.256795 -2.385645 0.957622 10 6 0 -0.625441 -0.611432 1.579773 11 6 0 -0.071356 2.039770 0.556894 12 1 0 2.153274 2.181557 -0.882347 13 1 0 3.702782 0.287243 -1.370838 14 1 0 0.005843 2.972352 0.011728 15 16 0 -2.028344 -0.270952 -0.276301 16 8 0 -1.741116 1.136426 -0.436774 17 8 0 -1.777191 -1.375293 -1.139996 18 1 0 -0.847972 2.050566 1.313832 19 1 0 -1.205410 0.140200 2.102391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352711 0.000000 3 C 2.459028 1.462581 0.000000 4 C 2.852696 2.502354 1.464741 0.000000 5 C 2.430752 2.825121 2.507993 1.461820 0.000000 6 C 1.450376 2.438155 2.864213 2.458894 1.352175 7 H 4.044470 2.699282 2.145312 3.467574 4.646152 8 H 1.090064 2.135966 3.459451 3.941740 3.392028 9 H 2.133717 1.089678 2.184105 3.476347 3.914697 10 C 3.693111 2.458228 1.369589 2.476734 3.774459 11 C 4.213391 3.763632 2.466131 1.363517 2.452119 12 H 3.434546 3.915375 3.480161 2.182975 1.090433 13 H 2.181587 3.396956 3.950992 3.459172 2.137246 14 H 4.863625 4.637617 3.457343 2.148424 2.708642 15 S 4.671471 3.768371 2.819146 3.178111 4.268447 16 O 4.879361 4.208142 3.016747 2.675832 3.721213 17 O 4.437420 3.665718 3.256872 3.829257 4.593146 18 H 4.923759 4.219528 2.778397 2.166862 3.458541 19 H 4.604948 3.448124 2.160905 2.790707 4.230425 6 7 8 9 10 6 C 0.000000 7 H 4.871574 0.000000 8 H 2.180869 4.762450 0.000000 9 H 3.439192 2.442904 2.491106 0.000000 10 C 4.228926 1.082489 4.590183 2.660398 0.000000 11 C 3.687927 3.976210 5.301985 4.637766 2.895197 12 H 2.133933 5.592408 4.305327 5.004848 4.645867 13 H 1.087889 5.930597 2.462738 4.306845 5.314813 14 H 4.051238 5.039289 5.926006 5.582807 3.962423 15 S 4.890280 2.815989 5.554833 4.097149 2.351398 16 O 4.675160 3.719797 5.881675 4.830817 2.892438 17 O 4.862382 3.188123 5.117607 3.824380 3.050763 18 H 4.613477 3.714962 6.007187 4.923098 2.684488 19 H 4.932531 1.801967 5.559256 3.708483 1.083718 11 12 13 14 15 11 C 0.000000 12 H 2.653394 0.000000 13 H 4.586025 2.495601 0.000000 14 H 1.082994 2.456866 4.773747 0.000000 15 S 3.140613 4.885491 5.861348 3.839258 0.000000 16 O 2.142780 4.056736 5.588346 2.573644 1.445325 17 O 4.177555 5.307177 5.731267 4.838150 1.424295 18 H 1.084529 3.721268 5.570110 1.809465 3.051433 19 H 2.698704 4.935237 6.014590 3.722780 2.550380 16 17 18 19 16 O 0.000000 17 O 2.608554 0.000000 18 H 2.167482 4.315232 0.000000 19 H 2.779713 3.624462 2.097400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6487929 0.8074934 0.6868681 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7065204272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.078739 0.017717 0.037950 Rot= 1.000000 -0.000026 -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) = -0.553110058826E-02 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-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=7.51D-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 0.000055450 -0.000005637 -0.000120699 2 6 -0.000073117 -0.000029600 0.000020850 3 6 0.000378983 0.000125396 0.000047857 4 6 0.000515707 -0.000054100 0.000188230 5 6 0.000101349 0.000097163 0.000058922 6 6 0.000070710 -0.000160373 -0.000077807 7 1 0.000089335 0.000011678 0.000129181 8 1 -0.000004106 -0.000004671 -0.000012408 9 1 0.000000179 -0.000007084 -0.000006402 10 6 0.000588624 0.000099351 0.001219237 11 6 0.000809178 0.000866374 0.000961164 12 1 0.000020171 -0.000000787 -0.000009574 13 1 -0.000005176 -0.000016722 -0.000018982 14 1 0.000224198 0.000098032 0.000202109 15 16 -0.001149336 -0.000625533 -0.001533664 16 8 -0.001649672 -0.000029410 -0.000828458 17 8 -0.000205668 -0.000369079 -0.000121511 18 1 0.000153846 0.000060474 -0.000098854 19 1 0.000079342 -0.000055472 0.000000809 ------------------------------------------------------------------- Cartesian Forces: Max 0.001649672 RMS 0.000469454 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 = 0.000002771 at pt 18 Maximum DWI gradient std dev = 0.071717146 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 0.26575 # 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 2.556433 -1.163845 -0.212233 2 6 0 1.470909 -1.394411 0.559676 3 6 0 0.532277 -0.325945 0.907200 4 6 0 0.808334 1.015211 0.377571 5 6 0 1.982687 1.183784 -0.479149 6 6 0 2.820552 0.158659 -0.749177 7 1 0 -0.850470 -1.614952 1.918965 8 1 0 3.260599 -1.958148 -0.459963 9 1 0 1.256601 -2.386426 0.956548 10 6 0 -0.614145 -0.610143 1.593655 11 6 0 -0.055561 2.048252 0.568401 12 1 0 2.156701 2.181731 -0.882830 13 1 0 3.702463 0.284992 -1.373611 14 1 0 0.030897 2.986243 0.034367 15 16 0 -2.033518 -0.272239 -0.283589 16 8 0 -1.757293 1.132610 -0.444013 17 8 0 -1.779136 -1.378710 -1.141237 18 1 0 -0.847944 2.052267 1.308202 19 1 0 -1.204711 0.142767 2.101659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351802 0.000000 3 C 2.460166 1.464043 0.000000 4 C 2.855171 2.505683 1.468133 0.000000 5 C 2.431417 2.826334 2.510962 1.463383 0.000000 6 C 1.451580 2.438577 2.866117 2.460134 1.351227 7 H 4.043822 2.699093 2.144107 3.470631 4.648725 8 H 1.090017 2.135522 3.460775 3.944100 3.391926 9 H 2.133147 1.089738 2.184642 3.479553 3.915970 10 C 3.690580 2.455939 1.366116 2.478726 3.776006 11 C 4.213012 3.765915 2.469241 1.360112 2.449310 12 H 3.435457 3.916623 3.483016 2.183455 1.090477 13 H 2.182042 3.396738 3.952900 3.460612 2.136708 14 H 4.864399 4.641090 3.461764 2.146431 2.705927 15 S 4.676292 3.775099 2.829164 3.189167 4.276465 16 O 4.892409 4.220725 3.032374 2.696522 3.740495 17 O 4.439186 3.668261 3.262979 3.838311 4.599570 18 H 4.923910 4.221014 2.778796 2.164444 3.458520 19 H 4.605165 3.449576 2.159526 2.790339 4.231287 6 7 8 9 10 6 C 0.000000 7 H 4.872481 0.000000 8 H 2.181320 4.762140 0.000000 9 H 3.439898 2.441551 2.491171 0.000000 10 C 4.228127 1.082273 4.587821 2.657212 0.000000 11 C 3.684914 3.984340 5.301480 4.640991 2.903485 12 H 2.133397 5.595350 4.305346 5.006152 4.648132 13 H 1.087955 5.931276 2.462046 4.306780 5.314041 14 H 4.048622 5.049704 5.926410 5.587337 3.972587 15 S 4.895349 2.837908 5.558874 4.102757 2.377571 16 O 4.690242 3.735651 5.893410 4.840325 2.914801 17 O 4.865628 3.206721 5.118477 3.825166 3.070428 18 H 4.612637 3.717731 6.007492 4.924913 2.687856 19 H 4.932571 1.802343 5.560103 3.710277 1.083379 11 12 13 14 15 11 C 0.000000 12 H 2.649149 0.000000 13 H 4.582929 2.495569 0.000000 14 H 1.082818 2.451027 4.770697 0.000000 15 S 3.165894 4.892750 5.865163 3.870480 0.000000 16 O 2.181577 4.075852 5.602816 2.619623 1.440708 17 O 4.199719 5.313599 5.733221 4.869402 1.422866 18 H 1.084064 3.720925 5.569703 1.807576 3.056585 19 H 2.702277 4.935954 6.014822 3.726363 2.559015 16 17 18 19 16 O 0.000000 17 O 2.606401 0.000000 18 H 2.177830 4.317229 0.000000 19 H 2.786679 3.627840 2.098343 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6396444 0.8038503 0.6845326 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3120610762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 0.000185 0.000269 Rot= 1.000000 -0.000030 -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) = -0.584603050964E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.43D-05 Max=6.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.49D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.62D-07 Max=5.30D-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 0.000009358 -0.000095720 -0.000142316 2 6 0.000001391 -0.000061268 -0.000033142 3 6 0.000345830 0.000140190 0.000271673 4 6 0.000532315 0.000215705 0.000314562 5 6 0.000308287 0.000087220 0.000050572 6 6 0.000084030 -0.000130773 -0.000137898 7 1 0.000125194 0.000024947 0.000190651 8 1 -0.000009043 -0.000011055 -0.000022916 9 1 -0.000003530 -0.000008929 -0.000014171 10 6 0.001191057 0.000185093 0.001773903 11 6 0.001661195 0.001150583 0.001440802 12 1 0.000036205 0.000000363 -0.000007423 13 1 -0.000005685 -0.000024857 -0.000028653 14 1 0.000287244 0.000115409 0.000296727 15 16 -0.001765709 -0.000641868 -0.002434754 16 8 -0.002642738 -0.000393370 -0.001221565 17 8 -0.000328513 -0.000588832 -0.000203115 18 1 0.000110839 0.000058929 -0.000097396 19 1 0.000062271 -0.000021768 0.000004461 ------------------------------------------------------------------- Cartesian Forces: Max 0.002642738 RMS 0.000730756 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 = 0.000001796 at pt 18 Maximum DWI gradient std dev = 0.040480369 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 0.53151 # 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 2.556091 -1.165092 -0.213118 2 6 0 1.471551 -1.395013 0.559017 3 6 0 0.533703 -0.325349 0.910346 4 6 0 0.811397 1.018554 0.380345 5 6 0 1.985959 1.184155 -0.478972 6 6 0 2.821097 0.158222 -0.750381 7 1 0 -0.839832 -1.612191 1.935127 8 1 0 3.259626 -1.959440 -0.462294 9 1 0 1.256206 -2.387096 0.955301 10 6 0 -0.602974 -0.608481 1.607474 11 6 0 -0.040231 2.056395 0.579883 12 1 0 2.160378 2.181891 -0.883098 13 1 0 3.702140 0.282660 -1.376524 14 1 0 0.056154 2.999919 0.057797 15 16 0 -2.038851 -0.273679 -0.291024 16 8 0 -1.773517 1.129203 -0.451131 17 8 0 -1.781148 -1.382388 -1.142549 18 1 0 -0.846843 2.054512 1.303632 19 1 0 -1.203135 0.145455 2.101910 --------------------------------------------------------------------- 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 2.508591 1.471084 0.000000 5 C 2.432014 2.827392 2.513534 1.464734 0.000000 6 C 1.452597 2.438921 2.867756 2.461221 1.350429 7 H 4.043161 2.698765 2.143067 3.473431 4.651077 8 H 1.089972 2.135150 3.461943 3.946177 3.391857 9 H 2.132651 1.089790 2.185139 3.482366 3.917079 10 C 3.688369 2.453884 1.363153 2.480631 3.777483 11 C 4.212804 3.768041 2.472107 1.357276 2.446921 12 H 3.436242 3.917706 3.485508 2.183895 1.090512 13 H 2.182413 3.396532 3.954547 3.461867 2.136252 14 H 4.865223 4.644351 3.465877 2.144817 2.703566 15 S 4.681259 3.781915 2.839718 3.200705 4.284822 16 O 4.905706 4.233501 3.048378 2.717605 3.759981 17 O 4.441025 3.670904 3.269595 3.847729 4.606362 18 H 4.924058 4.222396 2.779267 2.162274 3.458318 19 H 4.605288 3.450725 2.158261 2.790058 4.232041 6 7 8 9 10 6 C 0.000000 7 H 4.873265 0.000000 8 H 2.181695 4.761697 0.000000 9 H 3.440476 2.440064 2.491216 0.000000 10 C 4.227479 1.082078 4.585707 2.654308 0.000000 11 C 3.682372 3.991813 5.301143 4.643953 2.911046 12 H 2.132933 5.598099 4.305351 5.007283 4.650295 13 H 1.088015 5.931863 2.461432 4.306692 5.313415 14 H 4.046394 5.059518 5.926885 5.591562 3.982022 15 S 4.900678 2.860946 5.562822 4.108194 2.403775 16 O 4.705617 3.752498 5.905283 4.849910 2.937273 17 O 4.869080 3.226605 5.119096 3.825694 3.090252 18 H 4.611797 3.720692 6.007778 4.926666 2.691343 19 H 4.932562 1.802534 5.560752 3.711723 1.083088 11 12 13 14 15 11 C 0.000000 12 H 2.645514 0.000000 13 H 4.580284 2.495512 0.000000 14 H 1.082636 2.445856 4.768017 0.000000 15 S 3.190957 4.900398 5.869140 3.902200 0.000000 16 O 2.219675 4.095153 5.617455 2.665761 1.436703 17 O 4.221705 5.320435 5.735292 4.901135 1.421528 18 H 1.083716 3.720402 5.569196 1.805907 3.063378 19 H 2.705661 4.936655 6.014985 3.729902 2.569090 16 17 18 19 16 O 0.000000 17 O 2.605035 0.000000 18 H 2.189546 4.320765 0.000000 19 H 2.794836 3.632481 2.099688 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6305186 0.8001242 0.6821397 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9121569425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.627070327170E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.41D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.90D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.03D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008687 -0.000141104 -0.000188408 2 6 0.000033238 -0.000056919 -0.000050223 3 6 0.000400342 0.000183447 0.000372165 4 6 0.000631893 0.000320356 0.000414631 5 6 0.000443722 0.000090593 0.000094529 6 6 0.000110311 -0.000149468 -0.000177208 7 1 0.000152763 0.000039932 0.000229370 8 1 -0.000014759 -0.000016834 -0.000032575 9 1 -0.000005918 -0.000007807 -0.000016994 10 6 0.001488444 0.000301980 0.002081827 11 6 0.002026928 0.001285296 0.001700975 12 1 0.000049343 0.000001067 -0.000001903 13 1 -0.000006876 -0.000031071 -0.000037419 14 1 0.000332488 0.000126377 0.000345746 15 16 -0.002187462 -0.000768485 -0.002999042 16 8 -0.003216886 -0.000469361 -0.001403012 17 8 -0.000410204 -0.000769402 -0.000268821 18 1 0.000110535 0.000065100 -0.000082168 19 1 0.000070785 -0.000003697 0.000018529 ------------------------------------------------------------------- Cartesian Forces: Max 0.003216886 RMS 0.000885966 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 = 0.000001231 at pt 14 Maximum DWI gradient std dev = 0.022726769 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 0.79730 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.555738 -1.166369 -0.214256 2 6 0 1.472196 -1.395437 0.558429 3 6 0 0.535573 -0.324445 0.913502 4 6 0 0.814946 1.021758 0.383317 5 6 0 1.989533 1.184559 -0.478426 6 6 0 2.821777 0.157598 -0.751639 7 1 0 -0.828608 -1.608748 1.952004 8 1 0 3.258297 -1.961000 -0.465087 9 1 0 1.255671 -2.387588 0.954023 10 6 0 -0.591950 -0.606248 1.621123 11 6 0 -0.025433 2.064138 0.591233 12 1 0 2.164572 2.182095 -0.882854 13 1 0 3.701791 0.280186 -1.379686 14 1 0 0.081325 3.013057 0.081411 15 16 0 -2.044395 -0.275327 -0.298651 16 8 0 -1.789914 1.126222 -0.457957 17 8 0 -1.783249 -1.386380 -1.143984 18 1 0 -0.844520 2.057319 1.300327 19 1 0 -1.200498 0.148559 2.103185 --------------------------------------------------------------------- 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 2.859257 2.511070 1.473570 0.000000 5 C 2.432537 2.828266 2.515663 1.465865 0.000000 6 C 1.453426 2.439173 2.869110 2.462167 1.349786 7 H 4.042546 2.698379 2.142174 3.475861 4.653115 8 H 1.089928 2.134854 3.462953 3.947986 3.391826 9 H 2.132234 1.089835 2.185576 3.484764 3.917997 10 C 3.686501 2.452109 1.360680 2.482322 3.778777 11 C 4.212770 3.769964 2.474654 1.354999 2.444978 12 H 3.436895 3.918599 3.487589 2.184276 1.090541 13 H 2.182702 3.396336 3.955910 3.462944 2.135880 14 H 4.865978 4.647245 3.469530 2.143507 2.701496 15 S 4.686395 3.788884 2.850959 3.212996 4.293736 16 O 4.919355 4.246548 3.064838 2.739334 3.779953 17 O 4.442928 3.673719 3.276872 3.857770 4.613738 18 H 4.924214 4.223637 2.779765 2.160352 3.457967 19 H 4.605309 3.451592 2.157086 2.789702 4.232530 6 7 8 9 10 6 C 0.000000 7 H 4.873908 0.000000 8 H 2.181999 4.761218 0.000000 9 H 3.440922 2.438602 2.491256 0.000000 10 C 4.226937 1.081894 4.583888 2.651773 0.000000 11 C 3.680326 3.998360 5.300983 4.646580 2.917632 12 H 2.132539 5.600539 4.305346 5.008216 4.652223 13 H 1.088069 5.932347 2.460913 4.306590 5.312893 14 H 4.044465 5.068351 5.927314 5.595312 3.990412 15 S 4.906348 2.884717 5.566663 4.113548 2.429946 16 O 4.721459 3.769892 5.917383 4.859644 2.959586 17 O 4.872789 3.247449 5.119401 3.826106 3.110243 18 H 4.610991 3.723571 6.008051 4.928278 2.694678 19 H 4.932423 1.802577 5.561214 3.712867 1.082796 11 12 13 14 15 11 C 0.000000 12 H 2.642530 0.000000 13 H 4.578122 2.495424 0.000000 14 H 1.082480 2.441357 4.765623 0.000000 15 S 3.215773 4.908729 5.873320 3.934031 0.000000 16 O 2.256962 4.115017 5.632423 2.711567 1.433346 17 O 4.243461 5.327991 5.737479 4.932877 1.420290 18 H 1.083405 3.719742 5.568628 1.804544 3.072078 19 H 2.708546 4.937144 6.014994 3.733094 2.580825 16 17 18 19 16 O 0.000000 17 O 2.604582 0.000000 18 H 2.202787 4.326075 0.000000 19 H 2.804048 3.638645 2.101110 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6214563 0.7962896 0.6796641 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5060828093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.675124969030E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.39D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.67D-08 Max=9.74D-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 -0.000026158 -0.000170714 -0.000232762 2 6 0.000054103 -0.000038052 -0.000054586 3 6 0.000451142 0.000226275 0.000433837 4 6 0.000711143 0.000375314 0.000482194 5 6 0.000547055 0.000091826 0.000149243 6 6 0.000133998 -0.000166568 -0.000200073 7 1 0.000166878 0.000053381 0.000247475 8 1 -0.000020949 -0.000021744 -0.000041156 9 1 -0.000008171 -0.000005439 -0.000018083 10 6 0.001620416 0.000413456 0.002181668 11 6 0.002162122 0.001291539 0.001792755 12 1 0.000060363 0.000002085 0.000006069 13 1 -0.000007356 -0.000034815 -0.000042826 14 1 0.000345117 0.000122716 0.000362192 15 16 -0.002421149 -0.000857079 -0.003289173 16 8 -0.003498287 -0.000482010 -0.001435912 17 8 -0.000458779 -0.000882219 -0.000315087 18 1 0.000110149 0.000068562 -0.000059010 19 1 0.000078361 0.000013485 0.000033232 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498287 RMS 0.000958550 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 = 0.000000843 at pt 33 Maximum DWI gradient std dev = 0.015947383 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 1.06309 # 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 2.555336 -1.167694 -0.215658 2 6 0 1.472849 -1.395693 0.557909 3 6 0 0.537865 -0.323242 0.916720 4 6 0 0.818980 1.024873 0.386501 5 6 0 1.993455 1.185004 -0.477510 6 6 0 2.822598 0.156814 -0.752945 7 1 0 -0.817040 -1.604625 1.969287 8 1 0 3.256568 -1.962837 -0.468387 9 1 0 1.255007 -2.387899 0.952747 10 6 0 -0.581080 -0.603437 1.634524 11 6 0 -0.011108 2.071468 0.602417 12 1 0 2.169359 2.182378 -0.882020 13 1 0 3.701459 0.277577 -1.383041 14 1 0 0.106035 3.025482 0.104828 15 16 0 -2.050130 -0.277164 -0.306431 16 8 0 -1.806508 1.123539 -0.464477 17 8 0 -1.785442 -1.390622 -1.145544 18 1 0 -0.841102 2.060517 1.298244 19 1 0 -1.196920 0.152163 2.105322 --------------------------------------------------------------------- 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 2.828979 2.517425 1.466816 0.000000 6 C 1.454107 2.439352 2.870233 2.462995 1.349266 7 H 4.042006 2.698006 2.141403 3.477936 4.654862 8 H 1.089886 2.134617 3.463834 3.949567 3.391821 9 H 2.131883 1.089874 2.185955 3.486799 3.918747 10 C 3.684924 2.450590 1.358598 2.483772 3.779873 11 C 4.212844 3.771646 2.476852 1.353155 2.443427 12 H 3.437441 3.919326 3.489322 2.184602 1.090562 13 H 2.182931 3.396148 3.957046 3.463872 2.135577 14 H 4.866673 4.649758 3.472693 2.142444 2.699783 15 S 4.691652 3.795994 2.862855 3.226027 4.303230 16 O 4.933290 4.259810 3.081715 2.761718 3.800483 17 O 4.444855 3.676715 3.284811 3.868435 4.621707 18 H 4.924331 4.224672 2.780183 2.158636 3.457534 19 H 4.605257 3.452247 2.155983 2.789233 4.232762 6 7 8 9 10 6 C 0.000000 7 H 4.874442 0.000000 8 H 2.182252 4.760763 0.000000 9 H 3.441263 2.437263 2.491295 0.000000 10 C 4.226465 1.081722 4.582330 2.649592 0.000000 11 C 3.678695 4.003938 5.300939 4.648842 2.923222 12 H 2.132204 5.602671 4.305337 5.008976 4.653888 13 H 1.088118 5.932759 2.460483 4.306483 5.312440 14 H 4.042863 5.076039 5.927711 5.598553 3.997643 15 S 4.912351 2.908876 5.570348 4.118818 2.455986 16 O 4.737763 3.787497 5.929627 4.869455 2.981597 17 O 4.876753 3.268910 5.119359 3.826449 3.130323 18 H 4.610224 3.726144 6.008267 4.929650 2.697656 19 H 4.932163 1.802532 5.561543 3.713797 1.082516 11 12 13 14 15 11 C 0.000000 12 H 2.640131 0.000000 13 H 4.576379 2.495320 0.000000 14 H 1.082340 2.437621 4.763592 0.000000 15 S 3.240322 4.917798 5.877721 3.965559 0.000000 16 O 2.293533 4.135578 5.647753 2.756686 1.430489 17 O 4.264937 5.336311 5.739806 4.964180 1.419140 18 H 1.083137 3.719043 5.568036 1.803460 3.082448 19 H 2.710830 4.937389 6.014858 3.735723 2.594001 16 17 18 19 16 O 0.000000 17 O 2.604861 0.000000 18 H 2.217459 4.332925 0.000000 19 H 2.814078 3.646186 2.102330 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6125270 0.7923574 0.6771130 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0964458597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.725123920211E-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 -0.000044173 -0.000188871 -0.000272719 2 6 0.000066324 -0.000014101 -0.000050838 3 6 0.000495208 0.000264176 0.000468824 4 6 0.000771575 0.000397524 0.000524736 5 6 0.000623925 0.000093261 0.000204795 6 6 0.000154673 -0.000179717 -0.000209743 7 1 0.000170028 0.000064313 0.000249697 8 1 -0.000027109 -0.000025606 -0.000048519 9 1 -0.000010005 -0.000002620 -0.000017841 10 6 0.001639273 0.000509071 0.002146736 11 6 0.002151713 0.001224641 0.001775878 12 1 0.000069549 0.000003378 0.000015056 13 1 -0.000006987 -0.000036704 -0.000045281 14 1 0.000335640 0.000111483 0.000355018 15 16 -0.002518604 -0.000915061 -0.003378582 16 8 -0.003583249 -0.000465949 -0.001380192 17 8 -0.000482996 -0.000936436 -0.000347137 18 1 0.000110647 0.000069347 -0.000035137 19 1 0.000084570 0.000027871 0.000045249 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583249 RMS 0.000975457 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= -0.0002825345 Current lowest Hessian eigenvalue = 0.0000090949 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000567 at pt 67 Maximum DWI gradient std dev = 0.012478717 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 1.32890 # 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 2.554852 -1.169080 -0.217337 2 6 0 1.473513 -1.395790 0.557457 3 6 0 0.540566 -0.321747 0.920040 4 6 0 0.823504 1.027941 0.389907 5 6 0 1.997767 1.185503 -0.476217 6 6 0 2.823568 0.155888 -0.754287 7 1 0 -0.805350 -1.599842 1.986692 8 1 0 3.254398 -1.964960 -0.472241 9 1 0 1.254220 -2.388029 0.951500 10 6 0 -0.570377 -0.600051 1.647609 11 6 0 0.002791 2.078392 0.613396 12 1 0 2.174815 2.182773 -0.880527 13 1 0 3.701187 0.274835 -1.386531 14 1 0 0.130001 3.037092 0.127709 15 16 0 -2.056043 -0.279183 -0.314322 16 8 0 -1.823323 1.121052 -0.470683 17 8 0 -1.787727 -1.395051 -1.147245 18 1 0 -0.836687 2.063987 1.297326 19 1 0 -1.192503 0.156326 2.108179 --------------------------------------------------------------------- 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 2.518884 1.467614 0.000000 6 C 1.454670 2.439472 2.871168 2.463719 1.348843 7 H 4.041566 2.697697 2.140739 3.479675 4.656344 8 H 1.089846 2.134428 3.464603 3.950949 3.391836 9 H 2.131586 1.089908 2.186278 3.488517 3.919359 10 C 3.683595 2.449310 1.356836 2.484970 3.780768 11 C 4.212981 3.773074 2.478689 1.351653 2.442220 12 H 3.437901 3.919914 3.490764 2.184875 1.090577 13 H 2.183116 3.395970 3.957993 3.464673 2.135328 14 H 4.867324 4.651897 3.475364 2.141584 2.698455 15 S 4.696986 3.803232 2.875385 3.239800 4.313339 16 O 4.947454 4.273253 3.098993 2.784777 3.821638 17 O 4.446771 3.679903 3.293417 3.879723 4.630281 18 H 4.924375 4.225457 2.780450 2.157090 3.457069 19 H 4.605148 3.452744 2.154938 2.788630 4.232745 6 7 8 9 10 6 C 0.000000 7 H 4.874895 0.000000 8 H 2.182466 4.760380 0.000000 9 H 3.441523 2.436122 2.491333 0.000000 10 C 4.226040 1.081560 4.581009 2.647751 0.000000 11 C 3.677412 4.008546 5.300966 4.650732 2.927828 12 H 2.131919 5.604507 4.305331 5.009595 4.655283 13 H 1.088162 5.933122 2.460128 4.306378 5.312033 14 H 4.041603 5.082505 5.928095 5.601288 4.003677 15 S 4.918685 2.933094 5.573829 4.124001 2.481800 16 O 4.754532 3.805027 5.941946 4.879296 3.003203 17 O 4.880970 3.290678 5.118930 3.826771 3.150424 18 H 4.609493 3.728251 6.008391 4.930714 2.700133 19 H 4.931789 1.802436 5.561775 3.714579 1.082253 11 12 13 14 15 11 C 0.000000 12 H 2.638255 0.000000 13 H 4.575004 2.495211 0.000000 14 H 1.082210 2.434679 4.761970 0.000000 15 S 3.264600 4.927674 5.882370 3.996480 0.000000 16 O 2.329468 4.156962 5.663487 2.800850 1.428028 17 O 4.286095 5.345437 5.742295 4.994704 1.418068 18 H 1.082909 3.718373 5.567446 1.802615 3.094298 19 H 2.712460 4.937375 6.014586 3.737658 2.608425 16 17 18 19 16 O 0.000000 17 O 2.605719 0.000000 18 H 2.233480 4.341122 0.000000 19 H 2.824741 3.654975 2.103155 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037812 0.7883363 0.6744899 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6850476221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.774699040926E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.35D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.45D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063038 -0.000198964 -0.000305816 2 6 0.000072557 0.000009341 -0.000043009 3 6 0.000528619 0.000293874 0.000486287 4 6 0.000812665 0.000400473 0.000547818 5 6 0.000679476 0.000094934 0.000254805 6 6 0.000171660 -0.000186932 -0.000208826 7 1 0.000164730 0.000072072 0.000240188 8 1 -0.000032887 -0.000028332 -0.000054529 9 1 -0.000011366 0.000000156 -0.000016728 10 6 0.001586150 0.000582367 0.002027886 11 6 0.002057168 0.001120683 0.001689563 12 1 0.000077004 0.000004774 0.000024010 13 1 -0.000005882 -0.000037181 -0.000045252 14 1 0.000312523 0.000097400 0.000331860 15 16 -0.002519874 -0.000946316 -0.003323188 16 8 -0.003538906 -0.000443194 -0.001276018 17 8 -0.000488986 -0.000942372 -0.000369389 18 1 0.000110046 0.000067702 -0.000013389 19 1 0.000088341 0.000039514 0.000053728 ------------------------------------------------------------------- Cartesian Forces: Max 0.003538906 RMS 0.000955810 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 = 0.000000370 at pt 33 Maximum DWI gradient std dev = 0.010573086 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 1.59471 # 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 2.554255 -1.170537 -0.219303 2 6 0 1.474187 -1.395739 0.557072 3 6 0 0.543667 -0.319970 0.923498 4 6 0 0.828520 1.030997 0.393542 5 6 0 2.002507 1.186067 -0.474542 6 6 0 2.824699 0.154840 -0.755647 7 1 0 -0.793741 -1.594443 2.003952 8 1 0 3.251747 -1.967369 -0.476687 9 1 0 1.253316 -2.387984 0.950299 10 6 0 -0.559859 -0.596114 1.660321 11 6 0 0.016311 2.084935 0.624122 12 1 0 2.181007 2.183303 -0.878322 13 1 0 3.701019 0.271969 -1.390096 14 1 0 0.153032 3.047851 0.149766 15 16 0 -2.062125 -0.281381 -0.322268 16 8 0 -1.840376 1.118673 -0.476579 17 8 0 -1.790101 -1.399600 -1.149106 18 1 0 -0.831372 2.067648 1.297479 19 1 0 -1.187341 0.161072 2.111634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349082 0.000000 3 C 2.464127 1.468813 0.000000 4 C 2.863650 2.516480 1.478887 0.000000 5 C 2.433753 2.830031 2.520095 1.468285 0.000000 6 C 1.455138 2.439551 2.871946 2.464349 1.348499 7 H 4.041242 2.697487 2.140169 3.481104 4.657593 8 H 1.089808 2.134277 3.465275 3.952154 3.391867 9 H 2.131335 1.089936 2.186550 3.489966 3.919860 10 C 3.682480 2.448245 1.355336 2.485924 3.781472 11 C 4.213149 3.774254 2.480181 1.350421 2.441311 12 H 3.438293 3.920394 3.491964 2.185101 1.090587 13 H 2.183265 3.395806 3.958785 3.465363 2.135126 14 H 4.867945 4.653692 3.477568 2.140891 2.697510 15 S 4.702357 3.810581 2.888524 3.254312 4.324098 16 O 4.961800 4.286844 3.116661 2.808524 3.843474 17 O 4.448644 3.683291 3.302689 3.891624 4.639459 18 H 4.924321 4.225974 2.780524 2.155688 3.456604 19 H 4.604997 3.453122 2.153941 2.787886 4.232500 6 7 8 9 10 6 C 0.000000 7 H 4.875293 0.000000 8 H 2.182649 4.760106 0.000000 9 H 3.441722 2.435227 2.491371 0.000000 10 C 4.225644 1.081408 4.579900 2.646230 0.000000 11 C 3.676421 4.012224 5.301037 4.652266 2.931502 12 H 2.131678 5.606067 4.305331 5.010103 4.656417 13 H 1.088202 5.933458 2.459837 4.306280 5.311657 14 H 4.040680 5.087758 5.928483 5.603551 4.008550 15 S 4.925358 2.957064 5.577063 4.129086 2.507293 16 O 4.771769 3.822235 5.954273 4.889127 3.024329 17 O 4.885434 3.312472 5.118079 3.827113 3.170483 18 H 4.608798 3.729803 6.008401 4.931442 2.702036 19 H 4.931309 1.802318 5.561939 3.715265 1.082011 11 12 13 14 15 11 C 0.000000 12 H 2.636839 0.000000 13 H 4.573948 2.495105 0.000000 14 H 1.082088 2.432507 4.760769 0.000000 15 S 3.288616 4.938424 5.887299 4.026602 0.000000 16 O 2.364845 4.179277 5.679656 2.843890 1.425881 17 O 4.306906 5.355391 5.744965 5.024207 1.417065 18 H 1.082717 3.717783 5.566875 1.801970 3.107453 19 H 2.713434 4.937107 6.014190 3.738853 2.623907 16 17 18 19 16 O 0.000000 17 O 2.607014 0.000000 18 H 2.250760 4.350488 0.000000 19 H 2.835896 3.664893 2.103472 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5952570 0.7842351 0.6717964 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2732403238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.822371333987E-02 A.U. after 14 cycles NFock= 13 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=1.43D-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=7.89D-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 -0.000081757 -0.000203050 -0.000330637 2 6 0.000074444 0.000029603 -0.000033933 3 6 0.000550090 0.000314374 0.000490981 4 6 0.000835477 0.000392127 0.000555480 5 6 0.000717262 0.000096463 0.000296372 6 6 0.000184915 -0.000188150 -0.000199532 7 1 0.000153628 0.000076497 0.000222873 8 1 -0.000038017 -0.000029920 -0.000059061 9 1 -0.000012322 0.000002628 -0.000015186 10 6 0.001489567 0.000631097 0.001861567 11 6 0.001917976 0.001003540 0.001561391 12 1 0.000082763 0.000006044 0.000032198 13 1 -0.000004251 -0.000036609 -0.000043318 14 1 0.000282520 0.000083387 0.000299372 15 16 -0.002456442 -0.000956923 -0.003166519 16 8 -0.003411990 -0.000422394 -0.001149976 17 8 -0.000481295 -0.000911520 -0.000385424 18 1 0.000107868 0.000064460 0.000004543 19 1 0.000089563 0.000048347 0.000058808 ------------------------------------------------------------------- Cartesian Forces: Max 0.003411990 RMS 0.000913136 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 = 0.000000230 at pt 33 Maximum DWI gradient std dev = 0.009186943 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 1.86051 # 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 2.553524 -1.172068 -0.221557 2 6 0 1.474867 -1.395553 0.556750 3 6 0 0.547153 -0.317922 0.927109 4 6 0 0.834025 1.034069 0.397406 5 6 0 2.007703 1.186706 -0.472481 6 6 0 2.826000 0.153685 -0.757004 7 1 0 -0.782386 -1.588492 2.020828 8 1 0 3.248588 -1.970062 -0.481745 9 1 0 1.252294 -2.387774 0.949148 10 6 0 -0.549548 -0.591664 1.672610 11 6 0 0.029495 2.091137 0.634540 12 1 0 2.187988 2.183987 -0.875370 13 1 0 3.700997 0.268984 -1.393673 14 1 0 0.175030 3.057780 0.170771 15 16 0 -2.068368 -0.283764 -0.330207 16 8 0 -1.857677 1.116329 -0.482175 17 8 0 -1.792556 -1.404204 -1.151154 18 1 0 -0.825256 2.071455 1.298576 19 1 0 -1.181525 0.166394 2.115582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348781 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 2.521104 1.468850 0.000000 6 C 1.455531 2.439601 2.872594 2.464894 1.348220 7 H 4.041038 2.697394 2.139682 3.482256 4.658638 8 H 1.089773 2.134155 3.465860 3.953204 3.391912 9 H 2.131124 1.089962 2.186777 3.491185 3.920278 10 C 3.681548 2.447373 1.354053 2.486650 3.782003 11 C 4.213328 3.775203 2.481357 1.349405 2.440655 12 H 3.438633 3.920793 3.492967 2.185289 1.090592 13 H 2.183388 3.395658 3.959447 3.465955 2.134960 14 H 4.868549 4.655183 3.479352 2.140338 2.696920 15 S 4.707736 3.818021 2.902234 3.269555 4.335537 16 O 4.976282 4.300554 3.134704 2.832965 3.866033 17 O 4.450443 3.686877 3.312616 3.904118 4.649234 18 H 4.924165 4.226229 2.780398 2.154412 3.456165 19 H 4.604812 3.453412 2.152988 2.787011 4.232054 6 7 8 9 10 6 C 0.000000 7 H 4.875652 0.000000 8 H 2.182808 4.759959 0.000000 9 H 3.441877 2.434598 2.491410 0.000000 10 C 4.225269 1.081265 4.578980 2.645003 0.000000 11 C 3.675671 4.015049 5.301131 4.653478 2.934332 12 H 2.131477 5.607377 4.305338 5.010527 4.657311 13 H 1.088237 5.933781 2.459596 4.306195 5.311303 14 H 4.040071 5.091876 5.928889 5.605392 4.012354 15 S 4.932379 2.980509 5.580017 4.134054 2.532369 16 O 4.789472 3.838924 5.966553 4.898912 3.044921 17 O 4.890136 3.334048 5.116779 3.827504 3.190444 18 H 4.608136 3.730777 6.008294 4.931838 2.703353 19 H 4.930737 1.802197 5.562054 3.715887 1.081791 11 12 13 14 15 11 C 0.000000 12 H 2.635819 0.000000 13 H 4.573162 2.495009 0.000000 14 H 1.081971 2.431033 4.759969 0.000000 15 S 3.312389 4.950108 5.892543 4.055827 0.000000 16 O 2.399734 4.202607 5.696286 2.885736 1.423989 17 O 4.327354 5.366182 5.747826 5.052542 1.416126 18 H 1.082557 3.717303 5.566333 1.801487 3.121749 19 H 2.713797 4.936607 6.013686 3.739338 2.640269 16 17 18 19 16 O 0.000000 17 O 2.608613 0.000000 18 H 2.269193 4.360855 0.000000 19 H 2.847438 3.675827 2.103255 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869831 0.7800629 0.6690331 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8620286172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.867280020003E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.66D-07 Max=3.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.77D-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 -0.000098888 -0.000202349 -0.000346474 2 6 0.000072911 0.000045740 -0.000025692 3 6 0.000559438 0.000325999 0.000485195 4 6 0.000841717 0.000377240 0.000550704 5 6 0.000739971 0.000097294 0.000328527 6 6 0.000194774 -0.000184220 -0.000183791 7 1 0.000139094 0.000077804 0.000201089 8 1 -0.000042292 -0.000030422 -0.000062002 9 1 -0.000012995 0.000004680 -0.000013577 10 6 0.001369479 0.000656019 0.001673289 11 6 0.001759669 0.000888039 0.001410990 12 1 0.000086874 0.000006991 0.000039184 13 1 -0.000002286 -0.000035288 -0.000040021 14 1 0.000250507 0.000070912 0.000262771 15 16 -0.002351884 -0.000952421 -0.002943031 16 8 -0.003235197 -0.000406269 -0.001018699 17 8 -0.000463562 -0.000854679 -0.000397472 18 1 0.000104154 0.000060478 0.000017967 19 1 0.000088518 0.000054452 0.000061042 ------------------------------------------------------------------- Cartesian Forces: Max 0.003235197 RMS 0.000856997 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 = 0.000000133 at pt 33 Maximum DWI gradient std dev = 0.008113266 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 2.12632 # 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 2.552643 -1.173675 -0.224091 2 6 0 1.475543 -1.395243 0.556480 3 6 0 0.551000 -0.315617 0.930878 4 6 0 0.840007 1.037179 0.401490 5 6 0 2.013377 1.187426 -0.470032 6 6 0 2.827485 0.152441 -0.758332 7 1 0 -0.771423 -1.582068 2.037121 8 1 0 3.244909 -1.973027 -0.487413 9 1 0 1.251143 -2.387409 0.948036 10 6 0 -0.539466 -0.586754 1.684433 11 6 0 0.042391 2.097051 0.644597 12 1 0 2.195800 2.184833 -0.871650 13 1 0 3.701162 0.265892 -1.397197 14 1 0 0.195989 3.066938 0.190562 15 16 0 -2.074769 -0.286337 -0.338073 16 8 0 -1.875231 1.113956 -0.487485 17 8 0 -1.795081 -1.408799 -1.153418 18 1 0 -0.818433 2.075400 1.300462 19 1 0 -1.175139 0.172262 2.119934 --------------------------------------------------------------------- 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 2.518850 1.481160 0.000000 5 C 2.434357 2.830755 2.521950 1.469327 0.000000 6 C 1.455863 2.439632 2.873132 2.465363 1.347992 7 H 4.040950 2.697417 2.139270 3.483167 4.659509 8 H 1.089740 2.134057 3.466367 3.954117 3.391966 9 H 2.130946 1.089983 2.186965 3.492212 3.920632 10 C 3.680771 2.446670 1.352951 2.487177 3.782386 11 C 4.213506 3.775951 2.482259 1.348562 2.440205 12 H 3.438930 3.921131 3.493811 2.185444 1.090594 13 H 2.183490 3.395527 3.960000 3.466463 2.134824 14 H 4.869142 4.656416 3.480772 2.139899 2.696636 15 S 4.713099 3.825522 2.916464 3.285509 4.347681 16 O 4.990861 4.314352 3.153099 2.858092 3.889341 17 O 4.452149 3.690653 3.323166 3.917172 4.659587 18 H 4.923912 4.226252 2.780091 2.153248 3.455763 19 H 4.604602 3.453632 2.152078 2.786027 4.231444 6 7 8 9 10 6 C 0.000000 7 H 4.875983 0.000000 8 H 2.182946 4.759941 0.000000 9 H 3.442002 2.434225 2.491451 0.000000 10 C 4.224910 1.081130 4.578227 2.644034 0.000000 11 C 3.675114 4.017130 5.301236 4.654410 2.936431 12 H 2.131310 5.608466 4.305353 5.010890 4.657996 13 H 1.088270 5.934097 2.459397 4.306125 5.310967 14 H 4.039735 5.094989 5.929317 5.606871 4.015222 15 S 4.939761 3.003195 5.582670 4.138873 2.556939 16 O 4.807640 3.854942 5.978737 4.908614 3.064949 17 O 4.895067 3.355211 5.115019 3.827959 3.210253 18 H 4.607507 3.731213 6.008079 4.931938 2.704131 19 H 4.930092 1.802087 5.562135 3.716464 1.081594 11 12 13 14 15 11 C 0.000000 12 H 2.635124 0.000000 13 H 4.572599 2.494924 0.000000 14 H 1.081859 2.430153 4.759524 0.000000 15 S 3.335948 4.962776 5.898142 4.084147 0.000000 16 O 2.434206 4.227014 5.713400 2.926403 1.422309 17 O 4.347430 5.377798 5.750887 5.079651 1.415250 18 H 1.082427 3.716941 5.565826 1.801132 3.137034 19 H 2.713635 4.935914 6.013093 3.739200 2.657338 16 17 18 19 16 O 0.000000 17 O 2.610399 0.000000 18 H 2.288657 4.372072 0.000000 19 H 2.859293 3.687670 2.102548 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789821 0.7758290 0.6662001 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4521848927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.908988524060E-02 A.U. after 14 cycles NFock= 13 Conv=0.52D-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=4.98D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.74D-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 -0.000113068 -0.000197740 -0.000353160 2 6 0.000068466 0.000057745 -0.000019815 3 6 0.000557137 0.000329708 0.000470214 4 6 0.000833478 0.000358735 0.000535763 5 6 0.000749889 0.000096929 0.000351267 6 6 0.000201852 -0.000176281 -0.000163247 7 1 0.000123062 0.000076504 0.000177458 8 1 -0.000045559 -0.000029934 -0.000063292 9 1 -0.000013521 0.000006295 -0.000012188 10 6 0.001239673 0.000660046 0.001480337 11 6 0.001598331 0.000782382 0.001252426 12 1 0.000089415 0.000007479 0.000044743 13 1 -0.000000138 -0.000033456 -0.000035823 14 1 0.000219625 0.000060471 0.000225859 15 16 -0.002223324 -0.000937158 -0.002680047 16 8 -0.003031434 -0.000394686 -0.000891819 17 8 -0.000438809 -0.000781493 -0.000406668 18 1 0.000099249 0.000056420 0.000026904 19 1 0.000085676 0.000058033 0.000061088 ------------------------------------------------------------------- Cartesian Forces: Max 0.003031434 RMS 0.000794115 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 = 0.000000065 at pt 33 Maximum DWI gradient std dev = 0.007258416 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 2.39213 # 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 2.551607 -1.175353 -0.226886 2 6 0 1.476202 -1.394820 0.556243 3 6 0 0.555176 -0.313070 0.934786 4 6 0 0.846445 1.040346 0.405774 5 6 0 2.019544 1.188228 -0.467197 6 6 0 2.829170 0.151122 -0.759597 7 1 0 -0.760953 -1.575257 2.052676 8 1 0 3.240718 -1.976244 -0.493659 9 1 0 1.249845 -2.386901 0.946937 10 6 0 -0.529632 -0.581442 1.695757 11 6 0 0.055047 2.102737 0.654240 12 1 0 2.204467 2.185838 -0.867160 13 1 0 3.701557 0.262705 -1.400600 14 1 0 0.215972 3.075411 0.209044 15 16 0 -2.081324 -0.289111 -0.345796 16 8 0 -1.893037 1.111501 -0.492522 17 8 0 -1.797664 -1.413322 -1.155926 18 1 0 -0.810999 2.079503 1.302965 19 1 0 -1.168265 0.178623 2.124617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348315 0.000000 3 C 2.465512 1.470295 0.000000 4 C 2.866558 2.519775 1.482033 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 4.040963 2.697541 2.138923 3.483876 4.660233 8 H 1.089710 2.133978 3.466805 3.954912 3.392027 9 H 2.130797 1.090002 2.187120 3.493080 3.920939 10 C 3.680125 2.446108 1.352002 2.487537 3.782645 11 C 4.213676 3.776532 2.482933 1.347858 2.439917 12 H 3.439195 3.921423 3.494525 2.185575 1.090593 13 H 2.183575 3.395413 3.960461 3.466897 2.134713 14 H 4.869725 4.657434 3.481890 2.139554 2.696597 15 S 4.718433 3.833047 2.931142 3.302142 4.360549 16 O 5.005509 4.328201 3.171806 2.883879 3.913415 17 O 4.453752 3.694598 3.334289 3.930739 4.670491 18 H 4.923581 4.226086 2.779639 2.152190 3.455404 19 H 4.604375 3.453799 2.151211 2.784968 4.230713 6 7 8 9 10 6 C 0.000000 7 H 4.876294 0.000000 8 H 2.183067 4.760039 0.000000 9 H 3.442105 2.434077 2.491491 0.000000 10 C 4.224566 1.081004 4.577614 2.643285 0.000000 11 C 3.674710 4.018596 5.301345 4.655112 2.937928 12 H 2.131171 5.609366 4.305374 5.011207 4.658506 13 H 1.088299 5.934409 2.459229 4.306070 5.310647 14 H 4.039620 5.097261 5.929764 5.608051 4.017314 15 S 4.947523 3.024932 5.585016 4.143497 2.580919 16 O 4.826271 3.870182 5.990793 4.918188 3.084395 17 O 4.900219 3.375813 5.112804 3.828472 3.229865 18 H 4.606912 3.731198 6.007774 4.931795 2.704456 19 H 4.929394 1.801992 5.562189 3.717002 1.081421 11 12 13 14 15 11 C 0.000000 12 H 2.634686 0.000000 13 H 4.572212 2.494850 0.000000 14 H 1.081754 2.429746 4.759367 0.000000 15 S 3.359328 4.976464 5.904136 4.111620 0.000000 16 O 2.468327 4.252539 5.731015 2.965982 1.420808 17 O 4.367140 5.390212 5.754160 5.105546 1.414434 18 H 1.082321 3.716689 5.565355 1.800879 3.153169 19 H 2.713064 4.935075 6.012436 3.738571 2.674956 16 17 18 19 16 O 0.000000 17 O 2.612266 0.000000 18 H 2.309027 4.384003 0.000000 19 H 2.871406 3.700324 2.101451 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712729 0.7715433 0.6632974 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0443301093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.947345336630E-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=7.37D-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=1.81D-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 -0.000123267 -0.000189914 -0.000351077 2 6 0.000061385 0.000066040 -0.000017269 3 6 0.000544244 0.000326795 0.000447080 4 6 0.000813121 0.000338419 0.000512577 5 6 0.000749042 0.000095062 0.000365051 6 6 0.000206920 -0.000165491 -0.000139274 7 1 0.000106962 0.000073257 0.000153884 8 1 -0.000047730 -0.000028598 -0.000062959 9 1 -0.000014047 0.000007499 -0.000011220 10 6 0.001109438 0.000647327 0.001293839 11 6 0.001443586 0.000690060 0.001095637 12 1 0.000090500 0.000007441 0.000048804 13 1 0.000002103 -0.000031308 -0.000031079 14 1 0.000191610 0.000051994 0.000191134 15 16 -0.002082711 -0.000914337 -0.002399170 16 8 -0.002816661 -0.000386448 -0.000774184 17 8 -0.000409643 -0.000699928 -0.000413218 18 1 0.000093581 0.000052676 0.000031891 19 1 0.000081563 0.000059454 0.000059552 ------------------------------------------------------------------- Cartesian Forces: Max 0.002816661 RMS 0.000729153 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006585236 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 2.65794 # 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 2.550424 -1.177091 -0.229908 2 6 0 1.476820 -1.394295 0.556009 3 6 0 0.559636 -0.310297 0.938798 4 6 0 0.853310 1.043579 0.410228 5 6 0 2.026209 1.189110 -0.463987 6 6 0 2.831074 0.149744 -0.760762 7 1 0 -0.751042 -1.568144 2.067378 8 1 0 3.236042 -1.979687 -0.500421 9 1 0 1.248367 -2.386267 0.945805 10 6 0 -0.520063 -0.575787 1.706558 11 6 0 0.067511 2.108257 0.663424 12 1 0 2.213998 2.186993 -0.861918 13 1 0 3.702230 0.259436 -1.403810 14 1 0 0.235091 3.083301 0.226180 15 16 0 -2.088026 -0.292093 -0.353310 16 8 0 -1.911091 1.108921 -0.497295 17 8 0 -1.800289 -1.417722 -1.158703 18 1 0 -0.803036 2.083799 1.305908 19 1 0 -1.160977 0.185419 2.129569 --------------------------------------------------------------------- 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 2.520564 1.482772 0.000000 5 C 2.434852 2.831289 2.523265 1.470075 0.000000 6 C 1.456386 2.439661 2.873948 2.466112 1.347652 7 H 4.041054 2.697745 2.138632 3.484420 4.660834 8 H 1.089683 2.133914 3.467184 3.955607 3.392093 9 H 2.130671 1.090019 2.187247 3.493817 3.921208 10 C 3.679587 2.445662 1.351181 2.487765 3.782807 11 C 4.213836 3.776978 2.483430 1.347267 2.439751 12 H 3.439431 3.921679 3.495133 2.185686 1.090589 13 H 2.183646 3.395315 3.960847 3.467269 2.134621 14 H 4.870290 4.658276 3.482766 2.139284 2.696737 15 S 4.723734 3.840552 2.946181 3.319407 4.374145 16 O 5.020205 4.342059 3.190773 2.910288 3.938257 17 O 4.455252 3.698680 3.345915 3.944760 4.681911 18 H 4.923194 4.225782 2.779090 2.151229 3.455087 19 H 4.604136 3.453920 2.150391 2.783869 4.229904 6 7 8 9 10 6 C 0.000000 7 H 4.876583 0.000000 8 H 2.183174 4.760230 0.000000 9 H 3.442192 2.434109 2.491531 0.000000 10 C 4.224238 1.080886 4.577118 2.642712 0.000000 11 C 3.674420 4.019582 5.301454 4.655632 2.938956 12 H 2.131056 5.610106 4.305401 5.011488 4.658875 13 H 1.088327 5.934713 2.459088 4.306028 5.310343 14 H 4.039671 5.098863 5.930219 5.608989 4.018794 15 S 4.955682 3.045580 5.587066 4.147864 2.604236 16 O 4.845365 3.884577 6.002706 4.927581 3.103251 17 O 4.905592 3.395754 5.110163 3.829013 3.249239 18 H 4.606350 3.730848 6.007403 4.931472 2.704440 19 H 4.928668 1.801915 5.562222 3.717500 1.081270 11 12 13 14 15 11 C 0.000000 12 H 2.634441 0.000000 13 H 4.571956 2.494786 0.000000 14 H 1.081654 2.429691 4.759426 0.000000 15 S 3.382568 4.991188 5.910567 4.138353 0.000000 16 O 2.502160 4.279199 5.749153 3.004611 1.419464 17 O 4.386497 5.403384 5.757660 5.130290 1.413680 18 H 1.082236 3.716533 5.564917 1.800701 3.170026 19 H 2.712207 4.934142 6.011741 3.737595 2.692977 16 17 18 19 16 O 0.000000 17 O 2.614127 0.000000 18 H 2.330175 4.396529 0.000000 19 H 2.883737 3.713693 2.100092 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638722 0.7672158 0.6603250 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6390070978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.982384101593E-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 -0.000128919 -0.000179509 -0.000341138 2 6 0.000051877 0.000071162 -0.000018457 3 6 0.000522344 0.000318624 0.000417029 4 6 0.000783172 0.000317374 0.000482877 5 6 0.000739255 0.000091648 0.000370608 6 6 0.000210775 -0.000152931 -0.000113011 7 1 0.000091730 0.000068756 0.000131628 8 1 -0.000048777 -0.000026591 -0.000061137 9 1 -0.000014668 0.000008350 -0.000010792 10 6 0.000984748 0.000622490 0.001120363 11 6 0.001300555 0.000611529 0.000947354 12 1 0.000090269 0.000006882 0.000051400 13 1 0.000004399 -0.000028995 -0.000026040 14 1 0.000167180 0.000045166 0.000160006 15 16 -0.001938122 -0.000886094 -0.002116932 16 8 -0.002601777 -0.000380089 -0.000667586 17 8 -0.000378237 -0.000616330 -0.000416873 18 1 0.000087559 0.000049387 0.000033752 19 1 0.000076635 0.000059170 0.000056948 ------------------------------------------------------------------- Cartesian Forces: Max 0.002601777 RMS 0.000665246 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 = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006083113 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 2.92375 # 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 2.549108 -1.178879 -0.233117 2 6 0 1.477371 -1.393677 0.555741 3 6 0 0.564326 -0.307319 0.942864 4 6 0 0.860564 1.046885 0.414808 5 6 0 2.033369 1.190066 -0.460417 6 6 0 2.833224 0.148320 -0.761785 7 1 0 -0.741725 -1.560804 2.081157 8 1 0 3.230930 -1.983320 -0.507609 9 1 0 1.246664 -2.385521 0.944574 10 6 0 -0.510774 -0.569848 1.716818 11 6 0 0.079832 2.113671 0.672121 12 1 0 2.224384 2.188279 -0.855964 13 1 0 3.703236 0.256100 -1.406745 14 1 0 0.253488 3.090710 0.241988 15 16 0 -2.094869 -0.295290 -0.360555 16 8 0 -1.929387 1.106182 -0.501811 17 8 0 -1.802945 -1.421953 -1.161769 18 1 0 -0.794620 2.088328 1.309130 19 1 0 -1.153344 0.192588 2.134737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347982 0.000000 3 C 2.466152 1.470948 0.000000 4 C 2.867928 2.521240 1.483397 0.000000 5 C 2.435067 2.831508 2.523776 1.470371 0.000000 6 C 1.456595 2.439665 2.874254 2.466410 1.347526 7 H 4.041202 2.698002 2.138389 3.484837 4.661334 8 H 1.089658 2.133861 3.467511 3.956215 3.392162 9 H 2.130564 1.090034 2.187353 3.494444 3.921445 10 C 3.679136 2.445305 1.350469 2.487895 3.782897 11 C 4.213984 3.777320 2.483793 1.346768 2.439671 12 H 3.439642 3.921906 3.495652 2.185783 1.090584 13 H 2.183707 3.395230 3.961169 3.467590 2.134545 14 H 4.870830 4.658975 3.483453 2.139072 2.696998 15 S 4.729006 3.847981 2.961480 3.337245 4.388463 16 O 5.034940 4.355883 3.209934 2.937266 3.963860 17 O 4.456663 3.702852 3.357955 3.959171 4.693809 18 H 4.922772 4.225387 2.778491 2.150360 3.454807 19 H 4.603890 3.454001 2.149618 2.782768 4.229057 6 7 8 9 10 6 C 0.000000 7 H 4.876852 0.000000 8 H 2.183270 4.760485 0.000000 9 H 3.442265 2.434270 2.491569 0.000000 10 C 4.223927 1.080776 4.576716 2.642275 0.000000 11 C 3.674215 4.020212 5.301558 4.656013 2.939639 12 H 2.130960 5.610713 4.305430 5.011738 4.659137 13 H 1.088352 5.935004 2.458968 4.305997 5.310058 14 H 4.039834 5.099958 5.930670 5.609736 4.019814 15 S 4.964260 3.065042 5.588847 4.151900 2.626827 16 O 4.864931 3.898087 6.014477 4.936732 3.121515 17 O 4.911192 3.414972 5.107147 3.829525 3.268341 18 H 4.605820 3.730280 6.006989 4.931031 2.704196 19 H 4.927933 1.801856 5.562232 3.717953 1.081139 11 12 13 14 15 11 C 0.000000 12 H 2.634333 0.000000 13 H 4.571794 2.494730 0.000000 14 H 1.081562 2.429879 4.759631 0.000000 15 S 3.405706 5.006944 5.917479 4.164473 0.000000 16 O 2.535766 4.306991 5.767841 3.042455 1.418260 17 O 4.405523 5.417256 5.761415 5.153986 1.412987 18 H 1.082169 3.716451 5.564507 1.800581 3.187496 19 H 2.711185 4.933165 6.011031 3.736413 2.711269 16 17 18 19 16 O 0.000000 17 O 2.615913 0.000000 18 H 2.351981 4.409550 0.000000 19 H 2.896253 3.727691 2.098604 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5567963 0.7628564 0.6572837 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2367277126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.101425247199E-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 -0.000129921 -0.000167168 -0.000324662 2 6 0.000040242 0.000073665 -0.000023245 3 6 0.000493390 0.000306508 0.000381614 4 6 0.000746119 0.000296303 0.000448354 5 6 0.000722197 0.000086848 0.000368861 6 6 0.000214086 -0.000139509 -0.000085441 7 1 0.000077898 0.000063622 0.000111405 8 1 -0.000048744 -0.000024111 -0.000058073 9 1 -0.000015443 0.000008913 -0.000010939 10 6 0.000869072 0.000589950 0.000963218 11 6 0.001171365 0.000545441 0.000811730 12 1 0.000088887 0.000005869 0.000052639 13 1 0.000006729 -0.000026637 -0.000020898 14 1 0.000146371 0.000039616 0.000133062 15 16 -0.001794769 -0.000853851 -0.001845479 16 8 -0.002393923 -0.000374366 -0.000572030 17 8 -0.000346384 -0.000535276 -0.000417155 18 1 0.000081504 0.000046536 0.000033371 19 1 0.000071322 0.000057648 0.000053665 ------------------------------------------------------------------- Cartesian Forces: Max 0.002393923 RMS 0.000604394 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 = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005750462 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 3.18956 # 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 2.547686 -1.180700 -0.236461 2 6 0 1.477822 -1.392977 0.555392 3 6 0 0.569189 -0.304155 0.946923 4 6 0 0.868165 1.050264 0.419467 5 6 0 2.041013 1.191085 -0.456514 6 6 0 2.835649 0.146865 -0.762619 7 1 0 -0.733017 -1.553299 2.093979 8 1 0 3.225449 -1.987106 -0.515115 9 1 0 1.244681 -2.384683 0.943163 10 6 0 -0.501772 -0.563671 1.726529 11 6 0 0.092055 2.119029 0.680311 12 1 0 2.235596 2.189671 -0.849355 13 1 0 3.704634 0.252716 -1.409318 14 1 0 0.271312 3.097735 0.256526 15 16 0 -2.101844 -0.298703 -0.367483 16 8 0 -1.947920 1.103261 -0.506065 17 8 0 -1.805619 -1.425982 -1.165133 18 1 0 -0.785810 2.093125 1.312492 19 1 0 -1.145421 0.200079 2.140074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347850 0.000000 3 C 2.466409 1.471204 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 4.041384 2.698289 2.138186 3.485156 4.661749 8 H 1.089635 2.133817 3.467794 3.956748 3.392230 9 H 2.130472 1.090047 2.187441 3.494980 3.921653 10 C 3.678756 2.445016 1.349849 2.487956 3.782936 11 C 4.214118 3.777583 2.484061 1.346344 2.439648 12 H 3.439831 3.922104 3.496097 2.185870 1.090578 13 H 2.183760 3.395156 3.961438 3.467866 2.134481 14 H 4.871336 4.659558 3.483997 2.138906 2.697328 15 S 4.734259 3.855275 2.976930 3.355585 4.403483 16 O 5.049716 4.369623 3.229216 2.964752 3.990208 17 O 4.458010 3.707058 3.370310 3.973898 4.706141 18 H 4.922335 4.224943 2.777880 2.149578 3.454561 19 H 4.603640 3.454048 2.148895 2.781696 4.228206 6 7 8 9 10 6 C 0.000000 7 H 4.877098 0.000000 8 H 2.183355 4.760779 0.000000 9 H 3.442326 2.434516 2.491603 0.000000 10 C 4.223635 1.080674 4.576387 2.641940 0.000000 11 C 3.674068 4.020596 5.301655 4.656292 2.940082 12 H 2.130878 5.611212 4.305461 5.011961 4.659319 13 H 1.088375 5.935279 2.458866 4.305974 5.309791 14 H 4.040063 5.100688 5.931102 5.610332 4.020505 15 S 4.973278 3.083260 5.590398 4.155519 2.648646 16 O 4.884982 3.910694 6.026127 4.945576 3.139185 17 O 4.917035 3.433438 5.103825 3.829928 3.287142 18 H 4.605321 3.729600 6.006550 4.930524 2.703825 19 H 4.927207 1.801814 5.562222 3.718357 1.081026 11 12 13 14 15 11 C 0.000000 12 H 2.634319 0.000000 13 H 4.571695 2.494679 0.000000 14 H 1.081477 2.430220 4.759923 0.000000 15 S 3.428774 5.023703 5.924920 4.190113 0.000000 16 O 2.569197 4.335891 5.787112 3.079686 1.417180 17 O 4.424243 5.431766 5.765461 5.176753 1.412357 18 H 1.082115 3.716424 5.564122 1.800503 3.205480 19 H 2.710097 4.932184 6.010324 3.735143 2.729720 16 17 18 19 16 O 0.000000 17 O 2.617573 0.000000 18 H 2.374338 4.422980 0.000000 19 H 2.908916 3.742235 2.097102 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500616 0.7584749 0.6541746 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8380061057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 -0.000023 -0.000052 0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104316225350E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-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=9.09D-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 -0.000126637 -0.000153538 -0.000303269 2 6 0.000027007 0.000074055 -0.000031040 3 6 0.000459440 0.000291656 0.000342614 4 6 0.000704311 0.000275645 0.000410650 5 6 0.000699396 0.000080995 0.000360968 6 6 0.000217282 -0.000125982 -0.000057485 7 1 0.000065677 0.000058348 0.000093516 8 1 -0.000047729 -0.000021357 -0.000054067 9 1 -0.000016374 0.000009260 -0.000011613 10 6 0.000764123 0.000553405 0.000823473 11 6 0.001056216 0.000489715 0.000690809 12 1 0.000086540 0.000004507 0.000052704 13 1 0.000009088 -0.000024327 -0.000015786 14 1 0.000128860 0.000035017 0.000110323 15 16 -0.001655909 -0.000818527 -0.001593008 16 8 -0.002197430 -0.000368345 -0.000486661 17 8 -0.000315434 -0.000459836 -0.000413659 18 1 0.000075624 0.000044008 0.000031541 19 1 0.000065950 0.000055301 0.000049989 ------------------------------------------------------------------- Cartesian Forces: Max 0.002197430 RMS 0.000547748 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005579101 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 3.45537 # 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 2.546188 -1.182537 -0.239885 2 6 0 1.478139 -1.392206 0.554914 3 6 0 0.574166 -0.300826 0.950907 4 6 0 0.876067 1.053713 0.424148 5 6 0 2.049123 1.192157 -0.452311 6 6 0 2.838381 0.145393 -0.763215 7 1 0 -0.724916 -1.545671 2.105837 8 1 0 3.219677 -1.991004 -0.522817 9 1 0 1.242355 -2.383772 0.941481 10 6 0 -0.493065 -0.557295 1.735685 11 6 0 0.104220 2.124372 0.687989 12 1 0 2.247594 2.191140 -0.842166 13 1 0 3.706492 0.249301 -1.411439 14 1 0 0.288702 3.104460 0.269880 15 16 0 -2.108939 -0.302333 -0.374057 16 8 0 -1.966683 1.100141 -0.510047 17 8 0 -1.808303 -1.429787 -1.168794 18 1 0 -0.776657 2.098214 1.315883 19 1 0 -1.137259 0.207848 2.145536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347737 0.000000 3 C 2.466631 1.471424 0.000000 4 C 2.868982 2.522323 1.484385 0.000000 5 C 2.435440 2.831865 2.524583 1.470852 0.000000 6 C 1.456931 2.439658 2.874716 2.466891 1.347332 7 H 4.041584 2.698586 2.138017 3.485402 4.662093 8 H 1.089614 2.133780 3.468039 3.957216 3.392297 9 H 2.130391 1.090059 2.187516 3.495441 3.921835 10 C 3.678431 2.444778 1.349308 2.487971 3.782939 11 C 4.214238 3.777788 2.484263 1.345983 2.439663 12 H 3.439999 3.922278 3.496479 2.185949 1.090571 13 H 2.183805 3.395091 3.961664 3.468106 2.134426 14 H 4.871801 4.660044 3.484432 2.138775 2.697693 15 S 4.739511 3.862374 2.992421 3.374352 4.419174 16 O 5.064545 4.383234 3.248540 2.992675 4.017275 17 O 4.459327 3.711237 3.382875 3.988870 4.718863 18 H 4.921894 4.224478 2.777288 2.148877 3.454343 19 H 4.603387 3.454064 2.148223 2.780674 4.227375 6 7 8 9 10 6 C 0.000000 7 H 4.877319 0.000000 8 H 2.183431 4.761088 0.000000 9 H 3.442376 2.434810 2.491633 0.000000 10 C 4.223363 1.080581 4.576112 2.641678 0.000000 11 C 3.673960 4.020818 5.301740 4.656497 2.940366 12 H 2.130808 5.611621 4.305491 5.012156 4.659444 13 H 1.088397 5.935531 2.458781 4.305957 5.309544 14 H 4.040325 5.101165 5.931504 5.610810 4.020969 15 S 4.982757 3.100207 5.591769 4.158630 2.669657 16 O 4.905535 3.922392 6.037688 4.954040 3.156257 17 O 4.923145 3.451140 5.100278 3.830126 3.305615 18 H 4.604852 3.728888 6.006098 4.929989 2.703403 19 H 4.926504 1.801785 5.562189 3.718710 1.080929 11 12 13 14 15 11 C 0.000000 12 H 2.634366 0.000000 13 H 4.571636 2.494633 0.000000 14 H 1.081398 2.430650 4.760258 0.000000 15 S 3.451798 5.041419 5.932933 4.215397 0.000000 16 O 2.602495 4.365858 5.807009 3.116463 1.416215 17 O 4.442683 5.446843 5.769850 5.198712 1.411787 18 H 1.082072 3.716437 5.563757 1.800457 3.223895 19 H 2.709017 4.931231 6.009634 3.733874 2.748235 16 17 18 19 16 O 0.000000 17 O 2.619078 0.000000 18 H 2.397150 4.436745 0.000000 19 H 2.921686 3.757250 2.095673 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5436845 0.7540804 0.6509995 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4433726895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.106935528613E-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=8.85D-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 -0.000119708 -0.000139228 -0.000278658 2 6 0.000012798 0.000072840 -0.000040950 3 6 0.000422570 0.000275048 0.000301875 4 6 0.000659803 0.000255681 0.000371395 5 6 0.000672275 0.000074490 0.000348252 6 6 0.000220523 -0.000112962 -0.000030005 7 1 0.000055092 0.000053263 0.000078003 8 1 -0.000045889 -0.000018512 -0.000049469 9 1 -0.000017409 0.000009477 -0.000012707 10 6 0.000670345 0.000515596 0.000700765 11 6 0.000954183 0.000442237 0.000585001 12 1 0.000083419 0.000002929 0.000051799 13 1 0.000011421 -0.000022133 -0.000010845 14 1 0.000114157 0.000031110 0.000091467 15 16 -0.001523499 -0.000780827 -0.001364370 16 8 -0.002014532 -0.000361502 -0.000410364 17 8 -0.000286336 -0.000391651 -0.000406197 18 1 0.000070046 0.000041685 0.000028885 19 1 0.000060741 0.000052461 0.000046120 ------------------------------------------------------------------- Cartesian Forces: Max 0.002014532 RMS 0.000495849 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005558621 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 3.72118 # 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 2.544651 -1.184375 -0.243334 2 6 0 1.478288 -1.391376 0.554256 3 6 0 0.579198 -0.297353 0.954750 4 6 0 0.884226 1.057227 0.428796 5 6 0 2.057674 1.193267 -0.447846 6 6 0 2.841453 0.143915 -0.763526 7 1 0 -0.717412 -1.537951 2.116745 8 1 0 3.213697 -1.994975 -0.530598 9 1 0 1.239626 -2.382805 0.939435 10 6 0 -0.484654 -0.550750 1.744285 11 6 0 0.116356 2.129729 0.695161 12 1 0 2.260324 2.192656 -0.834475 13 1 0 3.708874 0.245870 -1.413017 14 1 0 0.305779 3.110956 0.282148 15 16 0 -2.116139 -0.306173 -0.380254 16 8 0 -1.985667 1.096817 -0.513738 17 8 0 -1.810992 -1.433357 -1.172742 18 1 0 -0.767204 2.103606 1.319216 19 1 0 -1.128897 0.215864 2.151081 --------------------------------------------------------------------- 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 2.869416 2.522758 1.484775 0.000000 5 C 2.435601 2.832009 2.524899 1.471050 0.000000 6 C 1.457068 2.439649 2.874889 2.467084 1.347257 7 H 4.041787 2.698881 2.137876 3.485595 4.662380 8 H 1.089594 2.133749 3.468251 3.957627 3.392362 9 H 2.130320 1.090071 2.187581 3.495838 3.921994 10 C 3.678151 2.444579 1.348835 2.487958 3.782917 11 C 4.214341 3.777948 2.484418 1.345673 2.439701 12 H 3.440150 3.922427 3.496807 2.186023 1.090563 13 H 2.183845 3.395033 3.961854 3.468315 2.134380 14 H 4.872222 4.660452 3.484784 2.138670 2.698066 15 S 4.744781 3.869222 3.007849 3.393466 4.435494 16 O 5.079442 4.396669 3.267828 3.020964 4.045028 17 O 4.460652 3.715326 3.395546 4.004014 4.731935 18 H 4.921459 4.224014 2.776731 2.148250 3.454151 19 H 4.603134 3.454053 2.147600 2.779716 4.226579 6 7 8 9 10 6 C 0.000000 7 H 4.877516 0.000000 8 H 2.183501 4.761399 0.000000 9 H 3.442418 2.435126 2.491659 0.000000 10 C 4.223111 1.080495 4.575881 2.641468 0.000000 11 C 3.673878 4.020939 5.301810 4.656648 2.940551 12 H 2.130746 5.611956 4.305521 5.012327 4.659526 13 H 1.088418 5.935761 2.458709 4.305943 5.309316 14 H 4.040594 5.101471 5.931869 5.611195 4.021283 15 S 4.992714 3.115882 5.593014 4.161146 2.689837 16 O 4.926611 3.933181 6.049202 4.962055 3.172724 17 O 4.929552 3.468081 5.096593 3.830015 3.323735 18 H 4.604411 3.728199 6.005643 4.929450 2.702983 19 H 4.925828 1.801768 5.562134 3.719015 1.080846 11 12 13 14 15 11 C 0.000000 12 H 2.634454 0.000000 13 H 4.571600 2.494591 0.000000 14 H 1.081327 2.431125 4.760605 0.000000 15 S 3.474790 5.060029 5.941559 4.240428 0.000000 16 O 2.635687 4.396837 5.827574 3.152921 1.415352 17 O 4.460865 5.462418 5.774639 5.219981 1.411275 18 H 1.082037 3.716482 5.563412 1.800432 3.242662 19 H 2.707994 4.930321 6.008970 3.732661 2.766735 16 17 18 19 16 O 0.000000 17 O 2.620415 0.000000 18 H 2.420330 4.450781 0.000000 19 H 2.934517 3.772662 2.094370 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5376809 0.7496817 0.6477610 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0533716435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.109308083630E-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=6.45D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110003 -0.000124781 -0.000252468 2 6 -0.000001602 0.000070485 -0.000051920 3 6 0.000384604 0.000257538 0.000261106 4 6 0.000614322 0.000236572 0.000332054 5 6 0.000642125 0.000067742 0.000332137 6 6 0.000223686 -0.000100894 -0.000003835 7 1 0.000046033 0.000048553 0.000064722 8 1 -0.000043409 -0.000015721 -0.000044596 9 1 -0.000018469 0.000009644 -0.000014083 10 6 0.000587414 0.000478305 0.000593940 11 6 0.000863809 0.000401143 0.000493571 12 1 0.000079727 0.000001262 0.000050175 13 1 0.000013663 -0.000020110 -0.000006180 14 1 0.000101760 0.000027710 0.000076000 15 16 -0.001398694 -0.000741244 -0.001161621 16 8 -0.001845969 -0.000353604 -0.000342083 17 8 -0.000259637 -0.000331422 -0.000394941 18 1 0.000064810 0.000039467 0.000025831 19 1 0.000055830 0.000049357 0.000042190 ------------------------------------------------------------------- Cartesian Forces: Max 0.001845969 RMS 0.000448809 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005668924 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 3.98699 # 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 2.543111 -1.186200 -0.246758 2 6 0 1.478241 -1.390495 0.553373 3 6 0 0.584234 -0.293756 0.958390 4 6 0 0.892598 1.060796 0.433359 5 6 0 2.066642 1.194403 -0.443153 6 6 0 2.844896 0.142443 -0.763511 7 1 0 -0.710489 -1.530159 2.126728 8 1 0 3.207592 -1.998983 -0.538348 9 1 0 1.236439 -2.381800 0.936942 10 6 0 -0.476542 -0.544058 1.752330 11 6 0 0.128483 2.135117 0.701835 12 1 0 2.273729 2.194191 -0.826362 13 1 0 3.711842 0.242439 -1.413972 14 1 0 0.322639 3.117276 0.293432 15 16 0 -2.123429 -0.310213 -0.386060 16 8 0 -2.004862 1.093285 -0.517114 17 8 0 -1.813683 -1.436688 -1.176957 18 1 0 -0.757489 2.109295 1.322424 19 1 0 -1.120371 0.224104 2.156666 --------------------------------------------------------------------- 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 2.869798 2.523134 1.485111 0.000000 5 C 2.435747 2.832133 2.525168 1.471226 0.000000 6 C 1.457189 2.439636 2.875031 2.467253 1.347193 7 H 4.041987 2.699165 2.137759 3.485747 4.662616 8 H 1.089576 2.133722 3.468434 3.957987 3.392425 9 H 2.130257 1.090082 2.187638 3.496182 3.922133 10 C 3.677907 2.444408 1.348420 2.487927 3.782879 11 C 4.214428 3.778072 2.484542 1.345406 2.439755 12 H 3.440284 3.922556 3.497086 2.186093 1.090555 13 H 2.183880 3.394981 3.962013 3.468498 2.134340 14 H 4.872597 4.660792 3.485073 2.138584 2.698433 15 S 4.750090 3.875767 3.023120 3.412848 4.452396 16 O 5.094429 4.409888 3.287006 3.049545 4.073431 17 O 4.462025 3.719266 3.408226 4.019266 4.745317 18 H 4.921034 4.223560 2.776219 2.147690 3.453984 19 H 4.602880 3.454021 2.147026 2.778828 4.225825 6 7 8 9 10 6 C 0.000000 7 H 4.877688 0.000000 8 H 2.183564 4.761701 0.000000 9 H 3.442451 2.435449 2.491681 0.000000 10 C 4.222876 1.080417 4.575681 2.641298 0.000000 11 C 3.673811 4.021000 5.301863 4.656756 2.940675 12 H 2.130693 5.612226 4.305550 5.012475 4.659576 13 H 1.088437 5.935965 2.458650 4.305932 5.309106 14 H 4.040858 5.101664 5.932193 5.611503 4.021497 15 S 5.003161 3.130299 5.594187 4.162994 2.709176 16 O 4.948228 3.943065 6.060714 4.969559 3.188578 17 O 4.936289 3.484266 5.092858 3.829497 3.341475 18 H 4.603999 3.727564 6.005189 4.928922 2.702597 19 H 4.925184 1.801760 5.562058 3.719276 1.080776 11 12 13 14 15 11 C 0.000000 12 H 2.634569 0.000000 13 H 4.571579 2.494552 0.000000 14 H 1.081261 2.431620 4.760947 0.000000 15 S 3.497751 5.079459 5.950833 4.265283 0.000000 16 O 2.668784 4.428765 5.848846 3.189166 1.414581 17 O 4.478801 5.478424 5.779885 5.240659 1.410817 18 H 1.082009 3.716554 5.563087 1.800424 3.261706 19 H 2.707054 4.929464 6.008334 3.731536 2.785153 16 17 18 19 16 O 0.000000 17 O 2.621585 0.000000 18 H 2.443790 4.465024 0.000000 19 H 2.947354 3.788397 2.093224 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5320654 0.7452867 0.6444622 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6685495085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.111458121494E-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 -0.000098479 -0.000110646 -0.000226106 2 6 -0.000015412 0.000067414 -0.000062947 3 6 0.000347047 0.000239769 0.000221769 4 6 0.000569219 0.000218443 0.000293876 5 6 0.000610126 0.000061094 0.000314010 6 6 0.000226464 -0.000090065 0.000020299 7 1 0.000038345 0.000044291 0.000053444 8 1 -0.000040490 -0.000013084 -0.000039725 9 1 -0.000019438 0.000009834 -0.000015581 10 6 0.000514541 0.000442521 0.000501447 11 6 0.000783455 0.000364967 0.000415089 12 1 0.000075657 -0.000000386 0.000048074 13 1 0.000015726 -0.000018288 -0.000001885 14 1 0.000091201 0.000024687 0.000063366 15 16 -0.001282126 -0.000700309 -0.000984789 16 8 -0.001691439 -0.000344632 -0.000280958 17 8 -0.000235581 -0.000279025 -0.000380295 18 1 0.000059904 0.000037284 0.000022622 19 1 0.000051279 0.000046132 0.000038289 ------------------------------------------------------------------- Cartesian Forces: Max 0.001691439 RMS 0.000406464 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005888228 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 4.25280 # 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 2.541604 -1.187997 -0.250115 2 6 0 1.477978 -1.389571 0.552230 3 6 0 0.589229 -0.290053 0.961775 4 6 0 0.901142 1.064411 0.437792 5 6 0 2.076000 1.195555 -0.438266 6 6 0 2.848735 0.140984 -0.763133 7 1 0 -0.704129 -1.522306 2.135817 8 1 0 3.201440 -2.002996 -0.545976 9 1 0 1.232752 -2.380767 0.933931 10 6 0 -0.468727 -0.537238 1.759822 11 6 0 0.140610 2.140544 0.708021 12 1 0 2.287750 2.195722 -0.817895 13 1 0 3.715447 0.239021 -1.414236 14 1 0 0.339353 3.123460 0.303826 15 16 0 -2.130794 -0.314439 -0.391476 16 8 0 -2.024253 1.089552 -0.520148 17 8 0 -1.816377 -1.439783 -1.181413 18 1 0 -0.747558 2.115265 1.325446 19 1 0 -1.111715 0.232546 2.162249 --------------------------------------------------------------------- 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 2.523462 1.485402 0.000000 5 C 2.435880 2.832241 2.525397 1.471383 0.000000 6 C 1.457295 2.439622 2.875147 2.467399 1.347137 7 H 4.042179 2.699436 2.137662 3.485869 4.662809 8 H 1.089560 2.133699 3.468593 3.958302 3.392484 9 H 2.130202 1.090092 2.187689 3.496479 3.922253 10 C 3.677692 2.444260 1.348054 2.487887 3.782829 11 C 4.214497 3.778166 2.484643 1.345175 2.439818 12 H 3.440403 3.922665 3.497324 2.186161 1.090546 13 H 2.183911 3.394933 3.962144 3.468658 2.134306 14 H 4.872928 4.661075 3.485313 2.138513 2.698788 15 S 4.755459 3.881975 3.038159 3.432426 4.469831 16 O 5.109520 4.422857 3.306009 3.078347 4.102440 17 O 4.463486 3.723011 3.420829 4.034566 4.758978 18 H 4.920622 4.223121 2.775754 2.147192 3.453841 19 H 4.602627 3.453973 2.146499 2.778010 4.225114 6 7 8 9 10 6 C 0.000000 7 H 4.877836 0.000000 8 H 2.183622 4.761990 0.000000 9 H 3.442478 2.435773 2.491701 0.000000 10 C 4.222657 1.080345 4.575508 2.641159 0.000000 11 C 3.673755 4.021027 5.301897 4.656830 2.940764 12 H 2.130646 5.612441 4.305578 5.012601 4.659599 13 H 1.088456 5.936143 2.458600 4.305921 5.308910 14 H 4.041109 5.101783 5.932475 5.611747 4.021645 15 S 5.014105 3.143490 5.595339 4.164115 2.727671 16 O 4.970396 3.952048 6.072264 4.976499 3.203806 17 O 4.943384 3.499703 5.089153 3.828487 3.358811 18 H 4.603615 3.726998 6.004738 4.928409 2.702259 19 H 4.924572 1.801758 5.561964 3.719502 1.080717 11 12 13 14 15 11 C 0.000000 12 H 2.634706 0.000000 13 H 4.571567 2.494518 0.000000 14 H 1.081201 2.432120 4.761275 0.000000 15 S 3.520670 5.099635 5.960779 4.290014 0.000000 16 O 2.701780 4.461573 5.870856 3.225268 1.413894 17 O 4.496499 5.494807 5.785643 5.260826 1.410410 18 H 1.081986 3.716648 5.562783 1.800427 3.280949 19 H 2.706206 4.928659 6.007726 3.730512 2.803432 16 17 18 19 16 O 0.000000 17 O 2.622598 0.000000 18 H 2.467439 4.479407 0.000000 19 H 2.960142 3.804380 2.092243 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5268506 0.7409026 0.6411070 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2894387633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000516 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) = -0.113408312139E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.97D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.12D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086058 -0.000097165 -0.000200662 2 6 -0.000027932 0.000063983 -0.000073200 3 6 0.000311056 0.000222222 0.000184976 4 6 0.000525505 0.000201334 0.000257819 5 6 0.000577308 0.000054788 0.000295105 6 6 0.000228458 -0.000080585 0.000041825 7 1 0.000031847 0.000040480 0.000043909 8 1 -0.000037319 -0.000010662 -0.000035059 9 1 -0.000020219 0.000010107 -0.000017060 10 6 0.000450723 0.000408685 0.000421634 11 6 0.000711505 0.000332616 0.000347788 12 1 0.000071381 -0.000001945 0.000045720 13 1 0.000017521 -0.000016678 0.000001978 14 1 0.000082090 0.000021957 0.000053032 15 16 -0.001174075 -0.000658521 -0.000832475 16 8 -0.001550010 -0.000334703 -0.000226317 17 8 -0.000214179 -0.000233884 -0.000362883 18 1 0.000055296 0.000035104 0.000019390 19 1 0.000047102 0.000042868 0.000034479 ------------------------------------------------------------------- Cartesian Forces: Max 0.001550010 RMS 0.000368483 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006208438 at pt 95 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 4.51861 # 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 2.540160 -1.189758 -0.253371 2 6 0 1.477486 -1.388610 0.550800 3 6 0 0.594149 -0.286262 0.964864 4 6 0 0.909823 1.068061 0.442059 5 6 0 2.085723 1.196713 -0.433208 6 6 0 2.852989 0.139543 -0.762368 7 1 0 -0.698310 -1.514406 2.144043 8 1 0 3.195307 -2.006988 -0.553412 9 1 0 1.228541 -2.379714 0.930355 10 6 0 -0.461206 -0.530310 1.766764 11 6 0 0.152734 2.146009 0.713723 12 1 0 2.302337 2.197230 -0.809127 13 1 0 3.719724 0.235623 -1.413760 14 1 0 0.355965 3.129534 0.313406 15 16 0 -2.138221 -0.318835 -0.396509 16 8 0 -2.043823 1.085623 -0.522814 17 8 0 -1.819076 -1.442649 -1.186080 18 1 0 -0.737459 2.121491 1.328222 19 1 0 -1.102958 0.241169 2.167787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347408 0.000000 3 C 2.467257 1.472041 0.000000 4 C 2.870430 2.523747 1.485654 0.000000 5 C 2.436001 2.832334 2.525591 1.471524 0.000000 6 C 1.457389 2.439605 2.875239 2.467526 1.347090 7 H 4.042361 2.699692 2.137581 3.485968 4.662963 8 H 1.089544 2.133679 3.468729 3.958577 3.392540 9 H 2.130152 1.090102 2.187735 3.496737 3.922358 10 C 3.677501 2.444131 1.347730 2.487841 3.782767 11 C 4.214548 3.778233 2.484726 1.344975 2.439889 12 H 3.440511 3.922758 3.497525 2.186226 1.090537 13 H 2.183938 3.394888 3.962252 3.468799 2.134277 14 H 4.873216 4.661308 3.485512 2.138453 2.699128 15 S 4.760908 3.887821 3.052907 3.452137 4.487754 16 O 5.124730 4.435549 3.324778 3.107300 4.132011 17 O 4.465068 3.726526 3.433285 4.049863 4.772892 18 H 4.920223 4.222698 2.775335 2.146750 3.453723 19 H 4.602376 3.453914 2.146015 2.777260 4.224444 6 7 8 9 10 6 C 0.000000 7 H 4.877961 0.000000 8 H 2.183676 4.762264 0.000000 9 H 3.442499 2.436094 2.491718 0.000000 10 C 4.222452 1.080279 4.575356 2.641045 0.000000 11 C 3.673707 4.021036 5.301912 4.656873 2.940834 12 H 2.130605 5.612605 4.305605 5.012709 4.659598 13 H 1.088473 5.936295 2.458560 4.305910 5.308725 14 H 4.041344 5.101853 5.932714 5.611937 4.021750 15 S 5.025548 3.155493 5.596517 4.164478 2.745332 16 O 4.993117 3.960136 6.083885 4.982833 3.218397 17 O 4.950863 3.514397 5.085546 3.826925 3.375716 18 H 4.603259 3.726506 6.004293 4.927910 2.701977 19 H 4.923988 1.801762 5.561854 3.719698 1.080669 11 12 13 14 15 11 C 0.000000 12 H 2.634860 0.000000 13 H 4.571562 2.494488 0.000000 14 H 1.081146 2.432618 4.761586 0.000000 15 S 3.543521 5.120487 5.971411 4.314649 0.000000 16 O 2.734649 4.495191 5.893620 3.261261 1.413282 17 O 4.513951 5.511520 5.791955 5.280542 1.410049 18 H 1.081967 3.716766 5.562503 1.800438 3.300306 19 H 2.705454 4.927903 6.007144 3.729590 2.821522 16 17 18 19 16 O 0.000000 17 O 2.623470 0.000000 18 H 2.491173 4.493852 0.000000 19 H 2.972820 3.820536 2.091428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220464 0.7365357 0.6376999 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9165405267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.115179294056E-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 -0.000073527 -0.000084555 -0.000176884 2 6 -0.000038618 0.000060448 -0.000082097 3 6 0.000277408 0.000205238 0.000151466 4 6 0.000483844 0.000185250 0.000224502 5 6 0.000544500 0.000048962 0.000276379 6 6 0.000229322 -0.000072431 0.000060424 7 1 0.000026373 0.000037080 0.000035860 8 1 -0.000034070 -0.000008475 -0.000030740 9 1 -0.000020731 0.000010491 -0.000018410 10 6 0.000394921 0.000376895 0.000352923 11 6 0.000646526 0.000303299 0.000289896 12 1 0.000067041 -0.000003381 0.000043301 13 1 0.000018971 -0.000015282 0.000005368 14 1 0.000074101 0.000019461 0.000044518 15 16 -0.001074564 -0.000616377 -0.000702421 16 8 -0.001420415 -0.000323976 -0.000177625 17 8 -0.000195300 -0.000195170 -0.000343438 18 1 0.000050934 0.000032910 0.000016173 19 1 0.000043283 0.000039614 0.000030805 ------------------------------------------------------------------- Cartesian Forces: Max 0.001420415 RMS 0.000334449 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 = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006620927 at pt 95 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 4.78442 # 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 2.538803 -1.191475 -0.256506 2 6 0 1.476763 -1.387616 0.549068 3 6 0 0.598969 -0.282399 0.967630 4 6 0 0.918610 1.071738 0.446134 5 6 0 2.095790 1.197870 -0.427994 6 6 0 2.857667 0.138126 -0.761200 7 1 0 -0.693012 -1.506468 2.151439 8 1 0 3.189246 -2.010939 -0.560608 9 1 0 1.223801 -2.378644 0.926186 10 6 0 -0.453977 -0.523289 1.773161 11 6 0 0.164842 2.151505 0.718940 12 1 0 2.317446 2.198702 -0.800087 13 1 0 3.724696 0.232253 -1.412514 14 1 0 0.372498 3.135513 0.322234 15 16 0 -2.145699 -0.323380 -0.401170 16 8 0 -2.063546 1.081509 -0.525084 17 8 0 -1.821784 -1.445294 -1.190928 18 1 0 -0.727251 2.127938 1.330687 19 1 0 -1.094133 0.249949 2.173238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347349 0.000000 3 C 2.467363 1.472148 0.000000 4 C 2.870689 2.523994 1.485872 0.000000 5 C 2.436111 2.832416 2.525754 1.471652 0.000000 6 C 1.457473 2.439587 2.875310 2.467636 1.347049 7 H 4.042530 2.699934 2.137514 3.486049 4.663082 8 H 1.089530 2.133661 3.468846 3.958815 3.392593 9 H 2.130108 1.090112 2.187778 3.496959 3.922450 10 C 3.677330 2.444018 1.347444 2.487792 3.782695 11 C 4.214582 3.778276 2.484795 1.344800 2.439967 12 H 3.440608 3.922836 3.497693 2.186289 1.090528 13 H 2.183964 3.394846 3.962338 3.468923 2.134252 14 H 4.873463 4.661496 3.485678 2.138401 2.699451 15 S 4.766453 3.893300 3.067326 3.471925 4.506123 16 O 5.140059 4.447940 3.343266 3.136338 4.162096 17 O 4.466798 3.729789 3.445539 4.065117 4.787042 18 H 4.919836 4.222289 2.774959 2.146358 3.453628 19 H 4.602128 3.453846 2.145572 2.776574 4.223810 6 7 8 9 10 6 C 0.000000 7 H 4.878061 0.000000 8 H 2.183727 4.762523 0.000000 9 H 3.442516 2.436413 2.491734 0.000000 10 C 4.222256 1.080219 4.575222 2.640955 0.000000 11 C 3.673665 4.021037 5.301906 4.656887 2.940892 12 H 2.130570 5.612723 4.305632 5.012801 4.659575 13 H 1.088490 5.936418 2.458528 4.305900 5.308548 14 H 4.041562 5.101891 5.932912 5.612076 4.021826 15 S 5.037487 3.166355 5.597759 4.164073 2.762172 16 O 5.016380 3.967337 6.095599 4.988536 3.232339 17 O 4.958745 3.528354 5.082094 3.824774 3.392168 18 H 4.602932 3.726085 6.003853 4.927423 2.701753 19 H 4.923429 1.801770 5.561732 3.719873 1.080629 11 12 13 14 15 11 C 0.000000 12 H 2.635029 0.000000 13 H 4.571563 2.494463 0.000000 14 H 1.081096 2.433113 4.761880 0.000000 15 S 3.566273 5.141955 5.982732 4.339190 0.000000 16 O 2.767345 4.529552 5.917138 3.297149 1.412734 17 O 4.531142 5.528535 5.798854 5.299842 1.409727 18 H 1.081952 3.716906 5.562248 1.800454 3.319681 19 H 2.704795 4.927188 6.006584 3.728767 2.839379 16 17 18 19 16 O 0.000000 17 O 2.624221 0.000000 18 H 2.514872 4.508274 0.000000 19 H 2.985330 3.836787 2.090774 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5176602 0.7321910 0.6342456 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5503087089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.116789480662E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061472 -0.000072916 -0.000155220 2 6 -0.000047165 0.000056991 -0.000089300 3 6 0.000246579 0.000188996 0.000121608 4 6 0.000444617 0.000170149 0.000194240 5 6 0.000512324 0.000043673 0.000258502 6 6 0.000228817 -0.000065496 0.000076005 7 1 0.000021770 0.000034041 0.000029074 8 1 -0.000030873 -0.000006519 -0.000026840 9 1 -0.000020928 0.000010998 -0.000019560 10 6 0.000346146 0.000347091 0.000293871 11 6 0.000587280 0.000276438 0.000239742 12 1 0.000062741 -0.000004691 0.000040955 13 1 0.000020031 -0.000014084 0.000008283 14 1 0.000066990 0.000017161 0.000037439 15 16 -0.000983410 -0.000574353 -0.000591994 16 8 -0.001301293 -0.000312609 -0.000134408 17 8 -0.000178725 -0.000161978 -0.000322693 18 1 0.000046780 0.000030701 0.000012986 19 1 0.000039790 0.000036407 0.000027311 ------------------------------------------------------------------- Cartesian Forces: Max 0.001301293 RMS 0.000303918 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007139690 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 5.05022 # 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 2.537554 -1.193142 -0.259507 2 6 0 1.475816 -1.386589 0.547028 3 6 0 0.603672 -0.278478 0.970055 4 6 0 0.927478 1.075431 0.449997 5 6 0 2.106185 1.199021 -0.422630 6 6 0 2.862775 0.136733 -0.759619 7 1 0 -0.688211 -1.498504 2.158037 8 1 0 3.183298 -2.014833 -0.567541 9 1 0 1.218541 -2.377554 0.921413 10 6 0 -0.447034 -0.516195 1.779019 11 6 0 0.176912 2.157020 0.723663 12 1 0 2.333048 2.200132 -0.790789 13 1 0 3.730372 0.228912 -1.410482 14 1 0 0.388955 3.141402 0.330347 15 16 0 -2.153220 -0.328056 -0.405476 16 8 0 -2.083395 1.077223 -0.526933 17 8 0 -1.824508 -1.447726 -1.195926 18 1 0 -0.717004 2.134565 1.332763 19 1 0 -1.085267 0.258862 2.178563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347297 0.000000 3 C 2.467454 1.472242 0.000000 4 C 2.870916 2.524209 1.486062 0.000000 5 C 2.436212 2.832487 2.525890 1.471768 0.000000 6 C 1.457549 2.439568 2.875364 2.467731 1.347013 7 H 4.042687 2.700164 2.137458 3.486114 4.663168 8 H 1.089517 2.133647 3.468947 3.959019 3.392644 9 H 2.130070 1.090121 2.187818 3.497149 3.922531 10 C 3.677174 2.443919 1.347188 2.487742 3.782612 11 C 4.214598 3.778295 2.484851 1.344648 2.440050 12 H 3.440696 3.922903 3.497831 2.186350 1.090518 13 H 2.183986 3.394807 3.962405 3.469033 2.134232 14 H 4.873672 4.661644 3.485816 2.138355 2.699759 15 S 4.772111 3.898417 3.081396 3.491749 4.524908 16 O 5.155506 4.460016 3.361432 3.165399 4.192648 17 O 4.468700 3.732795 3.457553 4.080295 4.801417 18 H 4.919462 4.221891 2.774621 2.146011 3.453555 19 H 4.601883 3.453775 2.145167 2.775945 4.223206 6 7 8 9 10 6 C 0.000000 7 H 4.878137 0.000000 8 H 2.183774 4.762767 0.000000 9 H 3.442530 2.436734 2.491750 0.000000 10 C 4.222065 1.080163 4.575103 2.640887 0.000000 11 C 3.673628 4.021035 5.301879 4.656872 2.940946 12 H 2.130539 5.612797 4.305659 5.012880 4.659528 13 H 1.088505 5.936512 2.458503 4.305891 5.308373 14 H 4.041763 5.101908 5.933070 5.612169 4.021883 15 S 5.049916 3.176130 5.599098 4.162913 2.778217 16 O 5.040165 3.973659 6.107414 4.993593 3.245623 17 O 4.967041 3.541584 5.078838 3.822021 3.408149 18 H 4.602631 3.725735 6.003417 4.926942 2.701585 19 H 4.922892 1.801780 5.561602 3.720033 1.080597 11 12 13 14 15 11 C 0.000000 12 H 2.635213 0.000000 13 H 4.571570 2.494442 0.000000 14 H 1.081050 2.433605 4.762158 0.000000 15 S 3.588882 5.163991 5.994740 4.363626 0.000000 16 O 2.799810 4.564593 5.941395 3.332908 1.412245 17 O 4.548042 5.545834 5.806362 5.318742 1.409440 18 H 1.081939 3.717067 5.562019 1.800473 3.338967 19 H 2.704225 4.926506 6.006040 3.728039 2.856967 16 17 18 19 16 O 0.000000 17 O 2.624870 0.000000 18 H 2.538398 4.522570 0.000000 19 H 2.997613 3.853063 2.090277 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5136972 0.7278724 0.6307493 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1911411011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.118255068153E-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 -0.000050260 -0.000062274 -0.000135824 2 6 -0.000053474 0.000053696 -0.000094734 3 6 0.000218744 0.000173594 0.000095481 4 6 0.000407987 0.000155973 0.000167087 5 6 0.000481192 0.000038914 0.000241877 6 6 0.000226845 -0.000059614 0.000088672 7 1 0.000017911 0.000031310 0.000023355 8 1 -0.000027820 -0.000004773 -0.000023385 9 1 -0.000020799 0.000011617 -0.000020482 10 6 0.000303524 0.000319146 0.000243237 11 6 0.000532768 0.000251621 0.000195892 12 1 0.000058544 -0.000005891 0.000038771 13 1 0.000020692 -0.000013063 0.000010755 14 1 0.000060560 0.000015033 0.000031475 15 16 -0.000900238 -0.000532898 -0.000498507 16 8 -0.001191357 -0.000300710 -0.000096207 17 8 -0.000164223 -0.000133433 -0.000301304 18 1 0.000042809 0.000028484 0.000009834 19 1 0.000036595 0.000033268 0.000024007 ------------------------------------------------------------------- Cartesian Forces: Max 0.001191357 RMS 0.000276459 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 = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007781924 at pt 143 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 5.31603 # 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 2.536428 -1.194755 -0.262368 2 6 0 1.474655 -1.385532 0.544680 3 6 0 0.608251 -0.274511 0.972133 4 6 0 0.936406 1.079131 0.453637 5 6 0 2.116897 1.200164 -0.417113 6 6 0 2.868313 0.135367 -0.757622 7 1 0 -0.683880 -1.490527 2.163868 8 1 0 3.177492 -2.018658 -0.574200 9 1 0 1.212785 -2.376441 0.916038 10 6 0 -0.440368 -0.509045 1.784350 11 6 0 0.188911 2.162536 0.727872 12 1 0 2.349119 2.201515 -0.781225 13 1 0 3.736751 0.225605 -1.407659 14 1 0 0.405319 3.147199 0.337766 15 16 0 -2.160782 -0.332844 -0.409445 16 8 0 -2.103336 1.072775 -0.528337 17 8 0 -1.827255 -1.449950 -1.201048 18 1 0 -0.706795 2.141329 1.334362 19 1 0 -1.076386 0.267880 2.183728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347250 0.000000 3 C 2.467531 1.472324 0.000000 4 C 2.871113 2.524394 1.486227 0.000000 5 C 2.436306 2.832550 2.526002 1.471874 0.000000 6 C 1.457617 2.439550 2.875401 2.467813 1.346983 7 H 4.042831 2.700383 2.137412 3.486167 4.663222 8 H 1.089505 2.133634 3.469034 3.959194 3.392691 9 H 2.130036 1.090130 2.187857 3.497310 3.922603 10 C 3.677032 2.443834 1.346961 2.487691 3.782517 11 C 4.214594 3.778290 2.484896 1.344514 2.440139 12 H 3.440777 3.922960 3.497941 2.186410 1.090509 13 H 2.184008 3.394770 3.962454 3.469130 2.134215 14 H 4.873843 4.661753 3.485929 2.138313 2.700053 15 S 4.777898 3.903193 3.095110 3.511576 4.544086 16 O 5.171058 4.471762 3.379245 3.194425 4.223621 17 O 4.470791 3.735549 3.469303 4.095371 4.816015 18 H 4.919095 4.221501 2.774318 2.145705 3.453505 19 H 4.601642 3.453702 2.144796 2.775369 4.222627 6 7 8 9 10 6 C 0.000000 7 H 4.878187 0.000000 8 H 2.183818 4.762996 0.000000 9 H 3.442541 2.437060 2.491765 0.000000 10 C 4.221878 1.080111 4.574997 2.640842 0.000000 11 C 3.673594 4.021035 5.301829 4.656826 2.941000 12 H 2.130513 5.612828 4.305685 5.012947 4.659458 13 H 1.088521 5.936573 2.458484 4.305882 5.308197 14 H 4.041947 5.101912 5.933187 5.612218 4.021929 15 S 5.062830 3.184873 5.600562 4.161028 2.793494 16 O 5.064444 3.979113 6.119331 4.997996 3.258241 17 O 4.975763 3.554098 5.075812 3.818675 3.423646 18 H 4.602355 3.725451 6.002982 4.926462 2.701472 19 H 4.922371 1.801791 5.561466 3.720184 1.080571 11 12 13 14 15 11 C 0.000000 12 H 2.635411 0.000000 13 H 4.571582 2.494426 0.000000 14 H 1.081007 2.434095 4.762421 0.000000 15 S 3.611297 5.186560 6.007429 4.387926 0.000000 16 O 2.831967 4.600258 5.966366 3.368489 1.411807 17 O 4.564615 5.563412 5.814494 5.337238 1.409185 18 H 1.081929 3.717250 5.561814 1.800493 3.358046 19 H 2.703741 4.925848 6.005508 3.727399 2.874254 16 17 18 19 16 O 0.000000 17 O 2.625433 0.000000 18 H 2.561598 4.536631 0.000000 19 H 3.009615 3.869296 2.089936 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5101611 0.7235826 0.6272161 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8393786672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.119590188083E-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=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040073 -0.000052581 -0.000118675 2 6 -0.000057627 0.000050597 -0.000098493 3 6 0.000193881 0.000159041 0.000072924 4 6 0.000373936 0.000142636 0.000142886 5 6 0.000451335 0.000034658 0.000226687 6 6 0.000223480 -0.000054616 0.000098711 7 1 0.000014692 0.000028841 0.000018544 8 1 -0.000024967 -0.000003208 -0.000020360 9 1 -0.000020358 0.000012328 -0.000021165 10 6 0.000266291 0.000292918 0.000199927 11 6 0.000482215 0.000228544 0.000157177 12 1 0.000054489 -0.000007008 0.000036799 13 1 0.000020966 -0.000012196 0.000012826 14 1 0.000054676 0.000013059 0.000026382 15 16 -0.000824559 -0.000492398 -0.000419408 16 8 -0.001089480 -0.000288369 -0.000062565 17 8 -0.000151566 -0.000108739 -0.000279826 18 1 0.000039001 0.000026275 0.000006704 19 1 0.000033670 0.000030220 0.000020928 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089480 RMS 0.000251679 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 = 0.000000026 at pt 45 Maximum DWI gradient std dev = 0.008563646 at pt 143 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 5.58184 # 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 2.535437 -1.196311 -0.265091 2 6 0 1.473299 -1.384443 0.542028 3 6 0 0.612702 -0.270510 0.973863 4 6 0 0.945375 1.082830 0.457047 5 6 0 2.127919 1.201297 -0.411431 6 6 0 2.874277 0.134029 -0.755206 7 1 0 -0.679989 -1.482551 2.168967 8 1 0 3.171853 -2.022404 -0.580590 9 1 0 1.206562 -2.375300 0.910071 10 6 0 -0.433967 -0.501858 1.789164 11 6 0 0.200802 2.168034 0.731539 12 1 0 2.365649 2.202852 -0.771374 13 1 0 3.743831 0.222334 -1.404041 14 1 0 0.421562 3.152895 0.344492 15 16 0 -2.168386 -0.337723 -0.413095 16 8 0 -2.123333 1.068179 -0.529273 17 8 0 -1.830036 -1.451970 -1.206271 18 1 0 -0.696711 2.148180 1.335383 19 1 0 -1.067511 0.276975 2.188704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347209 0.000000 3 C 2.467594 1.472397 0.000000 4 C 2.871283 2.524552 1.486372 0.000000 5 C 2.436392 2.832607 2.526092 1.471971 0.000000 6 C 1.457679 2.439531 2.875423 2.467883 1.346957 7 H 4.042961 2.700593 2.137374 3.486210 4.663244 8 H 1.089493 2.133624 3.469108 3.959340 3.392736 9 H 2.130007 1.090139 2.187894 3.497444 3.922666 10 C 3.676899 2.443760 1.346756 2.487640 3.782408 11 C 4.214570 3.778260 2.484931 1.344396 2.440234 12 H 3.440851 3.923009 3.498027 2.186469 1.090499 13 H 2.184027 3.394736 3.962485 3.469216 2.134201 14 H 4.873976 4.661824 3.486021 2.138274 2.700335 15 S 4.783830 3.907653 3.108476 3.531378 4.563642 16 O 5.186699 4.483169 3.396674 3.223354 4.254968 17 O 4.473090 3.738065 3.480776 4.110322 4.830839 18 H 4.918731 4.221111 2.774045 2.145435 3.453474 19 H 4.601403 3.453630 2.144456 2.774841 4.222066 6 7 8 9 10 6 C 0.000000 7 H 4.878210 0.000000 8 H 2.183860 4.763212 0.000000 9 H 3.442551 2.437395 2.491781 0.000000 10 C 4.221688 1.080063 4.574902 2.640819 0.000000 11 C 3.673562 4.021040 5.301754 4.656749 2.941059 12 H 2.130491 5.612817 4.305712 5.013005 4.659362 13 H 1.088535 5.936599 2.458471 4.305874 5.308013 14 H 4.042116 5.101910 5.933262 5.612223 4.021968 15 S 5.076224 3.192648 5.602175 4.158457 2.808041 16 O 5.089184 3.983712 6.131340 5.001746 3.270187 17 O 4.984919 3.565918 5.073043 3.814757 3.438655 18 H 4.602100 3.725232 6.002542 4.925973 2.701417 19 H 4.921862 1.801803 5.561325 3.720332 1.080551 11 12 13 14 15 11 C 0.000000 12 H 2.635625 0.000000 13 H 4.571597 2.494415 0.000000 14 H 1.080968 2.434587 4.762670 0.000000 15 S 3.633464 5.209641 6.020793 4.412050 0.000000 16 O 2.863727 4.636492 5.992018 3.403821 1.411413 17 O 4.580812 5.581275 5.823263 5.355309 1.408955 18 H 1.081921 3.717454 5.561631 1.800514 3.376791 19 H 2.703341 4.925205 6.004982 3.726844 2.891217 16 17 18 19 16 O 0.000000 17 O 2.625928 0.000000 18 H 2.584298 4.550330 0.000000 19 H 3.021285 3.885427 2.089750 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5070553 0.7193230 0.6236508 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4953145656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.120807154876E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030936 -0.000043768 -0.000103608 2 6 -0.000059829 0.000047668 -0.000100793 3 6 0.000171822 0.000145326 0.000053662 4 6 0.000342352 0.000130087 0.000121355 5 6 0.000422849 0.000030852 0.000212970 6 6 0.000218886 -0.000050333 0.000106480 7 1 0.000012018 0.000026596 0.000014505 8 1 -0.000022330 -0.000001796 -0.000017733 9 1 -0.000019644 0.000013103 -0.000021639 10 6 0.000233815 0.000268277 0.000162991 11 6 0.000435026 0.000206971 0.000122632 12 1 0.000050582 -0.000008078 0.000035061 13 1 0.000020896 -0.000011461 0.000014561 14 1 0.000049232 0.000011227 0.000021978 15 16 -0.000755779 -0.000453191 -0.000352432 16 8 -0.000994758 -0.000275642 -0.000033022 17 8 -0.000140560 -0.000087207 -0.000258667 18 1 0.000035370 0.000024087 0.000003607 19 1 0.000030988 0.000027282 0.000018090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994758 RMS 0.000229237 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 = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009510632 at pt 143 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 5.84765 # 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 2.534593 -1.197808 -0.267678 2 6 0 1.471766 -1.383323 0.539078 3 6 0 0.617027 -0.266488 0.975247 4 6 0 0.954367 1.086517 0.460219 5 6 0 2.139247 1.202419 -0.405569 6 6 0 2.880669 0.132720 -0.752368 7 1 0 -0.676506 -1.474589 2.173369 8 1 0 3.166398 -2.026062 -0.586722 9 1 0 1.199907 -2.374127 0.903523 10 6 0 -0.427817 -0.494652 1.793476 11 6 0 0.212539 2.173492 0.734623 12 1 0 2.382631 2.204144 -0.761202 13 1 0 3.751607 0.219101 -1.399626 14 1 0 0.437644 3.158478 0.350510 15 16 0 -2.176036 -0.342676 -0.416440 16 8 0 -2.143346 1.063448 -0.529718 17 8 0 -1.832863 -1.453785 -1.211576 18 1 0 -0.686848 2.155070 1.335710 19 1 0 -1.058658 0.286120 2.193467 --------------------------------------------------------------------- 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 2.871426 2.524685 1.486497 0.000000 5 C 2.436472 2.832657 2.526161 1.472060 0.000000 6 C 1.457737 2.439514 2.875430 2.467942 1.346934 7 H 4.043077 2.700797 2.137342 3.486243 4.663234 8 H 1.089482 2.133616 3.469170 3.959459 3.392778 9 H 2.129982 1.090147 2.187930 3.497552 3.922723 10 C 3.676773 2.443699 1.346572 2.487590 3.782283 11 C 4.214523 3.778204 2.484957 1.344292 2.440333 12 H 3.440921 3.923051 3.498090 2.186526 1.090489 13 H 2.184046 3.394703 3.962500 3.469292 2.134190 14 H 4.874072 4.661858 3.486096 2.138237 2.700607 15 S 4.789927 3.911830 3.121506 3.551134 4.583569 16 O 5.202409 4.494224 3.413694 3.252128 4.286646 17 O 4.475616 3.740364 3.491966 4.125129 4.845898 18 H 4.918366 4.220718 2.773799 2.145198 3.453463 19 H 4.601166 3.453562 2.144144 2.774357 4.221515 6 7 8 9 10 6 C 0.000000 7 H 4.878203 0.000000 8 H 2.183900 4.763416 0.000000 9 H 3.442560 2.437745 2.491799 0.000000 10 C 4.221493 1.080018 4.574816 2.640820 0.000000 11 C 3.673528 4.021055 5.301650 4.656636 2.941126 12 H 2.130474 5.612762 4.305738 5.013054 4.659238 13 H 1.088548 5.936586 2.458463 4.305868 5.307818 14 H 4.042267 5.101906 5.933292 5.612182 4.022006 15 S 5.090100 3.199520 5.603961 4.155248 2.821896 16 O 5.114348 3.987472 6.143428 5.004842 3.281456 17 O 4.994523 3.577072 5.070557 3.810297 3.453176 18 H 4.601863 3.725077 6.002092 4.925470 2.701421 19 H 4.921359 1.801815 5.561181 3.720482 1.080536 11 12 13 14 15 11 C 0.000000 12 H 2.635855 0.000000 13 H 4.571615 2.494410 0.000000 14 H 1.080931 2.435083 4.762905 0.000000 15 S 3.655317 5.233221 6.034832 4.435946 0.000000 16 O 2.894987 4.673247 6.018317 3.438816 1.411059 17 O 4.596575 5.599435 5.832685 5.372921 1.408748 18 H 1.081915 3.717680 5.561467 1.800535 3.395062 19 H 2.703025 4.924567 6.004453 3.726373 2.907840 16 17 18 19 16 O 0.000000 17 O 2.626365 0.000000 18 H 2.606309 4.563535 0.000000 19 H 3.032577 3.901407 2.089729 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5043840 0.7150942 0.6200582 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1592144726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.121916762114E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.24D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022774 -0.000035719 -0.000090407 2 6 -0.000060358 0.000044879 -0.000101899 3 6 0.000152318 0.000132374 0.000037300 4 6 0.000313064 0.000118283 0.000102168 5 6 0.000395735 0.000027466 0.000200666 6 6 0.000213320 -0.000046667 0.000112402 7 1 0.000009816 0.000024540 0.000011133 8 1 -0.000019910 -0.000000513 -0.000015459 9 1 -0.000018697 0.000013928 -0.000021939 10 6 0.000205548 0.000245120 0.000131616 11 6 0.000390786 0.000186720 0.000091523 12 1 0.000046822 -0.000009124 0.000033559 13 1 0.000020527 -0.000010840 0.000016029 14 1 0.000044153 0.000009527 0.000018122 15 16 -0.000693297 -0.000415513 -0.000295577 16 8 -0.000906492 -0.000262577 -0.000007127 17 8 -0.000131030 -0.000068293 -0.000238158 18 1 0.000031936 0.000021936 0.000000544 19 1 0.000028533 0.000024472 0.000015505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000906492 RMS 0.000208851 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 = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010648371 at pt 143 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 6.11346 # 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 2.533908 -1.199243 -0.270135 2 6 0 1.470076 -1.382174 0.535832 3 6 0 0.621229 -0.262456 0.976288 4 6 0 0.963366 1.090182 0.463145 5 6 0 2.150880 1.203529 -0.399505 6 6 0 2.887489 0.131443 -0.749100 7 1 0 -0.673392 -1.466657 2.177109 8 1 0 3.161145 -2.029624 -0.592611 9 1 0 1.192856 -2.372919 0.896398 10 6 0 -0.421900 -0.487449 1.797305 11 6 0 0.224069 2.178885 0.737075 12 1 0 2.400064 2.205395 -0.750666 13 1 0 3.760081 0.215912 -1.394401 14 1 0 0.453510 3.163930 0.355786 15 16 0 -2.183737 -0.347685 -0.419496 16 8 0 -2.163333 1.058599 -0.529645 17 8 0 -1.835749 -1.455393 -1.216948 18 1 0 -0.677305 2.161944 1.335216 19 1 0 -1.049837 0.295283 2.198004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347139 0.000000 3 C 2.467688 1.472520 0.000000 4 C 2.871545 2.524794 1.486607 0.000000 5 C 2.436547 2.832704 2.526213 1.472143 0.000000 6 C 1.457790 2.439497 2.875423 2.467989 1.346915 7 H 4.043178 2.700997 2.137315 3.486269 4.663191 8 H 1.089472 2.133609 3.469222 3.959551 3.392817 9 H 2.129962 1.090154 2.187966 3.497634 3.922775 10 C 3.676651 2.443650 1.346406 2.487541 3.782140 11 C 4.214449 3.778118 2.484976 1.344199 2.440437 12 H 3.440986 3.923087 3.498131 2.186583 1.090478 13 H 2.184064 3.394672 3.962499 3.469358 2.134182 14 H 4.874127 4.661855 3.486154 2.138202 2.700870 15 S 4.796210 3.915759 3.134216 3.570822 4.603865 16 O 5.218167 4.504917 3.430277 3.280682 4.318608 17 O 4.478389 3.742470 3.502874 4.139772 4.861203 18 H 4.917989 4.220313 2.773578 2.144990 3.453469 19 H 4.600929 3.453497 2.143857 2.773911 4.220966 6 7 8 9 10 6 C 0.000000 7 H 4.878166 0.000000 8 H 2.183939 4.763607 0.000000 9 H 3.442568 2.438116 2.491819 0.000000 10 C 4.221287 1.079976 4.574737 2.640846 0.000000 11 C 3.673492 4.021083 5.301512 4.656485 2.941207 12 H 2.130461 5.612662 4.305766 5.013097 4.659083 13 H 1.088561 5.936532 2.458460 4.305863 5.307605 14 H 4.042401 5.101908 5.933275 5.612093 4.022050 15 S 5.104463 3.205557 5.605948 4.151449 2.835103 16 O 5.139901 3.990408 6.155579 5.007286 3.292043 17 O 5.004589 3.587593 5.068381 3.805330 3.467219 18 H 4.601637 3.724990 6.001622 4.924941 2.701489 19 H 4.920854 1.801827 5.561034 3.720639 1.080525 11 12 13 14 15 11 C 0.000000 12 H 2.636102 0.000000 13 H 4.571634 2.494410 0.000000 14 H 1.080897 2.435590 4.763127 0.000000 15 S 3.676784 5.257293 6.049550 4.459549 0.000000 16 O 2.925629 4.710476 6.045226 3.473366 1.410739 17 O 4.611836 5.617910 5.842779 5.390023 1.408561 18 H 1.081912 3.717929 5.561317 1.800556 3.412710 19 H 2.702796 4.923922 6.003914 3.725984 2.924114 16 17 18 19 16 O 0.000000 17 O 2.626757 0.000000 18 H 2.627423 4.576097 0.000000 19 H 3.043450 3.917195 2.089882 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021535 0.7108965 0.6164431 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8313433238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.122928587596E-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=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015479 -0.000028350 -0.000078819 2 6 -0.000059490 0.000042183 -0.000102094 3 6 0.000135103 0.000120143 0.000023461 4 6 0.000285894 0.000107205 0.000084983 5 6 0.000369949 0.000024470 0.000189696 6 6 0.000207056 -0.000043519 0.000116869 7 1 0.000008022 0.000022647 0.000008329 8 1 -0.000017684 0.000000661 -0.000013488 9 1 -0.000017566 0.000014791 -0.000022111 10 6 0.000181011 0.000223354 0.000105067 11 6 0.000349193 0.000167647 0.000063264 12 1 0.000043195 -0.000010173 0.000032283 13 1 0.000019900 -0.000010324 0.000017298 14 1 0.000039392 0.000007957 0.000014708 15 16 -0.000636521 -0.000379542 -0.000247148 16 8 -0.000824186 -0.000249235 0.000015535 17 8 -0.000122821 -0.000051544 -0.000218520 18 1 0.000028733 0.000019831 -0.000002490 19 1 0.000026299 0.000021799 0.000013177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824186 RMS 0.000190295 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 = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012009942 at pt 191 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 6.37927 # 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 2.533397 -1.200613 -0.272465 2 6 0 1.468252 -1.380999 0.532291 3 6 0 0.625312 -0.258429 0.976988 4 6 0 0.972350 1.093811 0.465814 5 6 0 2.162819 1.204629 -0.393215 6 6 0 2.894744 0.130202 -0.745389 7 1 0 -0.670608 -1.458774 2.180225 8 1 0 3.156116 -2.033080 -0.598270 9 1 0 1.185441 -2.371676 0.888697 10 6 0 -0.416197 -0.480269 1.800667 11 6 0 0.235331 2.184184 0.738832 12 1 0 2.417950 2.206608 -0.739720 13 1 0 3.769262 0.212776 -1.388343 14 1 0 0.469097 3.169230 0.360273 15 16 0 -2.191496 -0.352731 -0.422271 16 8 0 -2.183246 1.053649 -0.529025 17 8 0 -1.838712 -1.456786 -1.222375 18 1 0 -0.668193 2.168748 1.333760 19 1 0 -1.041054 0.304433 2.202304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347110 0.000000 3 C 2.467718 1.472571 0.000000 4 C 2.871639 2.524881 1.486703 0.000000 5 C 2.436617 2.832747 2.526247 1.472219 0.000000 6 C 1.457840 2.439482 2.875402 2.468026 1.346898 7 H 4.043264 2.701195 2.137292 3.486288 4.663113 8 H 1.089463 2.133604 3.469265 3.959616 3.392853 9 H 2.129946 1.090160 2.188003 3.497691 3.922821 10 C 3.676531 2.443612 1.346255 2.487493 3.781974 11 C 4.214343 3.778000 2.484987 1.344116 2.440547 12 H 3.441049 3.923119 3.498149 2.186639 1.090468 13 H 2.184082 3.394643 3.962479 3.469414 2.134176 14 H 4.874138 4.661811 3.486199 2.138169 2.701128 15 S 4.802704 3.919475 3.146622 3.590418 4.624530 16 O 5.233951 4.515234 3.446393 3.308943 4.350807 17 O 4.481439 3.744410 3.513499 4.154226 4.876770 18 H 4.917594 4.219887 2.773378 2.144808 3.453491 19 H 4.600690 3.453439 2.143593 2.773501 4.220412 6 7 8 9 10 6 C 0.000000 7 H 4.878093 0.000000 8 H 2.183976 4.763788 0.000000 9 H 3.442578 2.438515 2.491842 0.000000 10 C 4.221067 1.079936 4.574664 2.640901 0.000000 11 C 3.673449 4.021130 5.301335 4.656289 2.941308 12 H 2.130453 5.612513 4.305794 5.013134 4.658891 13 H 1.088573 5.936430 2.458462 4.305860 5.307369 14 H 4.042516 5.101919 5.933204 5.611953 4.022104 15 S 5.119323 3.210829 5.608165 4.147106 2.847702 16 O 5.165805 3.992541 6.167778 5.009076 3.301943 17 O 5.015142 3.597522 5.066550 3.799888 3.480793 18 H 4.601418 3.724973 6.001120 4.924377 2.701627 19 H 4.920341 1.801838 5.560883 3.720807 1.080516 11 12 13 14 15 11 C 0.000000 12 H 2.636369 0.000000 13 H 4.571650 2.494418 0.000000 14 H 1.080865 2.436114 4.763335 0.000000 15 S 3.697781 5.281854 6.064959 4.482782 0.000000 16 O 2.955518 4.748127 6.072713 3.507343 1.410450 17 O 4.626516 5.636717 5.853576 5.406550 1.408390 18 H 1.081912 3.718203 5.561175 1.800575 3.429570 19 H 2.702660 4.923260 6.003356 3.725681 2.940030 16 17 18 19 16 O 0.000000 17 O 2.627113 0.000000 18 H 2.647414 4.587857 0.000000 19 H 3.053864 3.932757 2.090230 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5003730 0.7067297 0.6128102 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5119985731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.123851278696E-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=2.09D-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 -0.000008913 -0.000021562 -0.000068591 2 6 -0.000057490 0.000039546 -0.000101649 3 6 0.000119907 0.000108576 0.000011776 4 6 0.000260667 0.000096880 0.000069498 5 6 0.000345429 0.000021853 0.000179972 6 6 0.000200361 -0.000040847 0.000120238 7 1 0.000006582 0.000020893 0.000006019 8 1 -0.000015636 0.000001734 -0.000011786 9 1 -0.000016284 0.000015686 -0.000022199 10 6 0.000159791 0.000202910 0.000082690 11 6 0.000310048 0.000149599 0.000037384 12 1 0.000039687 -0.000011240 0.000031222 13 1 0.000019057 -0.000009901 0.000018438 14 1 0.000034916 0.000006513 0.000011661 15 16 -0.000584906 -0.000345439 -0.000205737 16 8 -0.000747488 -0.000235660 0.000035353 17 8 -0.000115808 -0.000036588 -0.000199889 18 1 0.000025815 0.000017781 -0.000005493 19 1 0.000024266 0.000019267 0.000011093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747488 RMS 0.000173393 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 = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013627722 at pt 191 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 6.64507 # 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 2.533079 -1.201915 -0.274668 2 6 0 1.466313 -1.379801 0.528454 3 6 0 0.629281 -0.254423 0.977347 4 6 0 0.981296 1.097390 0.468209 5 6 0 2.175063 1.205718 -0.386674 6 6 0 2.902442 0.129002 -0.741214 7 1 0 -0.668107 -1.450961 2.182757 8 1 0 3.151337 -2.036419 -0.603710 9 1 0 1.177698 -2.370400 0.880411 10 6 0 -0.410686 -0.473137 1.803581 11 6 0 0.246256 2.189357 0.739820 12 1 0 2.436286 2.207787 -0.728311 13 1 0 3.779164 0.209705 -1.381416 14 1 0 0.484327 3.174351 0.363903 15 16 0 -2.199320 -0.357795 -0.424772 16 8 0 -2.203035 1.048617 -0.527828 17 8 0 -1.841769 -1.457952 -1.227847 18 1 0 -0.659629 2.175420 1.331189 19 1 0 -1.032308 0.313537 2.206365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347084 0.000000 3 C 2.467738 1.472618 0.000000 4 C 2.871707 2.524945 1.486787 0.000000 5 C 2.436682 2.832788 2.526263 1.472290 0.000000 6 C 1.457888 2.439469 2.875366 2.468052 1.346883 7 H 4.043334 2.701395 2.137272 3.486302 4.662996 8 H 1.089454 2.133600 3.469297 3.959653 3.392885 9 H 2.129935 1.090165 2.188040 3.497721 3.922864 10 C 3.676410 2.443587 1.346116 2.487446 3.781781 11 C 4.214199 3.777844 2.484992 1.344042 2.440662 12 H 3.441109 3.923148 3.498144 2.186695 1.090457 13 H 2.184100 3.394615 3.962442 3.469461 2.134173 14 H 4.874101 4.661724 3.486232 2.138136 2.701383 15 S 4.809436 3.923010 3.158735 3.609889 4.645562 16 O 5.249739 4.525159 3.462005 3.336830 4.383189 17 O 4.484796 3.746213 3.523841 4.168462 4.892611 18 H 4.917170 4.219433 2.773198 2.144649 3.453528 19 H 4.600446 3.453388 2.143348 2.773123 4.219841 6 7 8 9 10 6 C 0.000000 7 H 4.877982 0.000000 8 H 2.184012 4.763960 0.000000 9 H 3.442589 2.438948 2.491869 0.000000 10 C 4.220826 1.079898 4.574595 2.640988 0.000000 11 C 3.673397 4.021199 5.301109 4.656043 2.941434 12 H 2.130449 5.612309 4.305823 5.013165 4.658656 13 H 1.088584 5.936275 2.458469 4.305860 5.307102 14 H 4.042612 5.101945 5.933072 5.611756 4.022174 15 S 5.134694 3.215405 5.610645 4.142262 2.859733 16 O 5.192025 3.993891 6.180009 5.010207 3.311150 17 O 5.026209 3.606903 5.065104 3.794008 3.493911 18 H 4.601199 3.725034 6.000574 4.923764 2.701847 19 H 4.919810 1.801847 5.560729 3.720994 1.080511 11 12 13 14 15 11 C 0.000000 12 H 2.636660 0.000000 13 H 4.571663 2.494433 0.000000 14 H 1.080835 2.436662 4.763530 0.000000 15 S 3.718212 5.306900 6.081078 4.505555 0.000000 16 O 2.984501 4.786143 6.100746 3.540599 1.410188 17 O 4.640520 5.655876 5.865114 5.422419 1.408233 18 H 1.081915 3.718505 5.561038 1.800595 3.445464 19 H 2.702625 4.922565 6.002767 3.725467 2.955585 16 17 18 19 16 O 0.000000 17 O 2.627438 0.000000 18 H 2.666033 4.598643 0.000000 19 H 3.063781 3.948064 2.090797 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4990551 0.7025941 0.6091648 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2015470891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 0.000279 0.000127 Rot= 1.000000 -0.000001 0.000012 0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124692800202E-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=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002961 -0.000015283 -0.000059504 2 6 -0.000054577 0.000036934 -0.000100807 3 6 0.000106474 0.000097630 0.000001893 4 6 0.000237228 0.000087366 0.000055439 5 6 0.000322102 0.000019608 0.000171423 6 6 0.000193485 -0.000038616 0.000122823 7 1 0.000005441 0.000019254 0.000004128 8 1 -0.000013734 0.000002718 -0.000010305 9 1 -0.000014887 0.000016620 -0.000022241 10 6 0.000141521 0.000183738 0.000063922 11 6 0.000273251 0.000132447 0.000013540 12 1 0.000036277 -0.000012334 0.000030368 13 1 0.000018020 -0.000009572 0.000019506 14 1 0.000030698 0.000005189 0.000008912 15 16 -0.000537962 -0.000313312 -0.000170161 16 8 -0.000676168 -0.000221905 0.000052673 17 8 -0.000109882 -0.000023149 -0.000182371 18 1 0.000023240 0.000015785 -0.000008486 19 1 0.000022434 0.000016884 0.000009247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000676168 RMS 0.000158016 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 = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015552930 at pt 191 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 6.91087 # 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 2.532975 -1.203145 -0.276743 2 6 0 1.464283 -1.378586 0.524314 3 6 0 0.633137 -0.250457 0.977362 4 6 0 0.990176 1.100902 0.470309 5 6 0 2.187608 1.206795 -0.379854 6 6 0 2.910596 0.127851 -0.736550 7 1 0 -0.665843 -1.443245 2.184740 8 1 0 3.146842 -2.039627 -0.608938 9 1 0 1.169659 -2.369096 0.871526 10 6 0 -0.405345 -0.466082 1.806064 11 6 0 0.256765 2.194367 0.739952 12 1 0 2.455067 2.208934 -0.716386 13 1 0 3.789811 0.206715 -1.373573 14 1 0 0.499108 3.179262 0.366595 15 16 0 -2.207214 -0.362856 -0.427000 16 8 0 -2.222643 1.043528 -0.526017 17 8 0 -1.844941 -1.458877 -1.233354 18 1 0 -0.651739 2.181896 1.327336 19 1 0 -1.023597 0.322554 2.210185 --------------------------------------------------------------------- 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 2.871749 2.524986 1.486860 0.000000 5 C 2.436743 2.832828 2.526262 1.472356 0.000000 6 C 1.457934 2.439458 2.875314 2.468066 1.346871 7 H 4.043387 2.701598 2.137254 3.486310 4.662835 8 H 1.089445 2.133598 3.469321 3.959660 3.392914 9 H 2.129928 1.090169 2.188078 3.497725 3.922903 10 C 3.676285 2.443575 1.345989 2.487400 3.781555 11 C 4.214011 3.777645 2.484992 1.343974 2.440783 12 H 3.441168 3.923173 3.498116 2.186752 1.090445 13 H 2.184119 3.394589 3.962384 3.469499 2.134172 14 H 4.874011 4.661590 3.486255 2.138103 2.701638 15 S 4.816435 3.926397 3.170561 3.629194 4.666957 16 O 5.265508 4.534673 3.477072 3.364248 4.415692 17 O 4.488502 3.747907 3.533895 4.182443 4.908739 18 H 4.916703 4.218937 2.773037 2.144511 3.453580 19 H 4.600192 3.453344 2.143120 2.772774 4.219244 6 7 8 9 10 6 C 0.000000 7 H 4.877827 0.000000 8 H 2.184047 4.764124 0.000000 9 H 3.442603 2.439426 2.491902 0.000000 10 C 4.220558 1.079862 4.574529 2.641110 0.000000 11 C 3.673332 4.021298 5.300826 4.655737 2.941594 12 H 2.130450 5.612042 4.305853 5.013192 4.658371 13 H 1.088594 5.936060 2.458481 4.305864 5.306795 14 H 4.042686 5.101992 5.932871 5.611495 4.022267 15 S 5.150591 3.219355 5.613428 4.136961 2.871230 16 O 5.218518 3.994480 6.192261 5.010674 3.319654 17 O 5.037823 3.615783 5.064096 3.787722 3.506586 18 H 4.600973 3.725182 5.999969 4.923087 2.702161 19 H 4.919251 1.801854 5.560568 3.721204 1.080507 11 12 13 14 15 11 C 0.000000 12 H 2.636980 0.000000 13 H 4.571669 2.494457 0.000000 14 H 1.080807 2.437244 4.763711 0.000000 15 S 3.737962 5.332420 6.097927 4.527755 0.000000 16 O 3.012403 4.824457 6.129291 3.572960 1.409950 17 O 4.653741 5.675400 5.877439 5.437530 1.408088 18 H 1.081922 3.718840 5.560900 1.800614 3.460196 19 H 2.702702 4.921824 6.002135 3.725350 2.970770 16 17 18 19 16 O 0.000000 17 O 2.627740 0.000000 18 H 2.683009 4.608264 0.000000 19 H 3.073161 3.963088 2.091615 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982169 0.6984908 0.6055130 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.9004600712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.125460637469E-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 0.000002457 -0.000009449 -0.000051354 2 6 -0.000050908 0.000034329 -0.000099775 3 6 0.000094601 0.000087289 -0.000006462 4 6 0.000215457 0.000078765 0.000042596 5 6 0.000299889 0.000017753 0.000163991 6 6 0.000186651 -0.000036818 0.000124885 7 1 0.000004555 0.000017714 0.000002598 8 1 -0.000011959 0.000003608 -0.000009022 9 1 -0.000013395 0.000017592 -0.000022278 10 6 0.000125858 0.000165790 0.000048231 11 6 0.000238732 0.000116032 -0.000008569 12 1 0.000032952 -0.000013464 0.000029708 13 1 0.000016800 -0.000009333 0.000020566 14 1 0.000026732 0.000003987 0.000006419 15 16 -0.000495291 -0.000283239 -0.000139482 16 8 -0.000610049 -0.000208069 0.000067815 17 8 -0.000104945 -0.000010971 -0.000165995 18 1 0.000021076 0.000013834 -0.000011489 19 1 0.000020787 0.000014649 0.000007617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000610049 RMS 0.000144070 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 = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017848646 at pt 287 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 7.17666 # 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 2.533111 -1.204295 -0.278685 2 6 0 1.462184 -1.377364 0.519864 3 6 0 0.636882 -0.246556 0.977025 4 6 0 0.998955 1.104326 0.472088 5 6 0 2.200447 1.207859 -0.372729 6 6 0 2.919220 0.126758 -0.731365 7 1 0 -0.663765 -1.435657 2.186213 8 1 0 3.142671 -2.042688 -0.613953 9 1 0 1.161361 -2.367773 0.862023 10 6 0 -0.400151 -0.459138 1.808133 11 6 0 0.266768 2.199172 0.739130 12 1 0 2.474278 2.210053 -0.703891 13 1 0 3.801227 0.203824 -1.364753 14 1 0 0.513332 3.183925 0.368251 15 16 0 -2.215179 -0.367889 -0.428952 16 8 0 -2.242004 1.038411 -0.523556 17 8 0 -1.848250 -1.459541 -1.238887 18 1 0 -0.644656 2.188103 1.322023 19 1 0 -1.014918 0.331440 2.213766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347040 0.000000 3 C 2.467743 1.472700 0.000000 4 C 2.871763 2.525005 1.486923 0.000000 5 C 2.436801 2.832867 2.526241 1.472419 0.000000 6 C 1.457979 2.439449 2.875244 2.468067 1.346861 7 H 4.043423 2.701810 2.137237 3.486313 4.662625 8 H 1.089436 2.133597 3.469334 3.959633 3.392938 9 H 2.129927 1.090172 2.188119 3.497698 3.922940 10 C 3.676152 2.443577 1.345872 2.487355 3.781290 11 C 4.213769 3.777395 2.484988 1.343912 2.440912 12 H 3.441226 3.923197 3.498061 2.186810 1.090433 13 H 2.184139 3.394563 3.962303 3.469527 2.134173 14 H 4.873860 4.661402 3.486269 2.138070 2.701897 15 S 4.823735 3.929668 3.182098 3.648280 4.688699 16 O 5.281233 4.543754 3.491542 3.391086 4.448239 17 O 4.492601 3.749524 3.543654 4.196120 4.925160 18 H 4.916181 4.218387 2.772892 2.144393 3.453647 19 H 4.599925 3.453310 2.142908 2.772451 4.218607 6 7 8 9 10 6 C 0.000000 7 H 4.877621 0.000000 8 H 2.184081 4.764281 0.000000 9 H 3.442620 2.439960 2.491942 0.000000 10 C 4.220255 1.079827 4.574464 2.641275 0.000000 11 C 3.673249 4.021433 5.300475 4.655361 2.941795 12 H 2.130457 5.611704 4.305885 5.013215 4.658024 13 H 1.088603 5.935774 2.458497 4.305871 5.306440 14 H 4.042737 5.102067 5.932590 5.611159 4.022390 15 S 5.167028 3.222748 5.616559 4.131244 2.882222 16 O 5.245239 3.994334 6.204520 5.010470 3.327439 17 O 5.050019 3.624208 5.063586 3.781067 3.518825 18 H 4.600735 3.725430 5.999287 4.922327 2.702586 19 H 4.918652 1.801860 5.560398 3.721445 1.080505 11 12 13 14 15 11 C 0.000000 12 H 2.637334 0.000000 13 H 4.571667 2.494492 0.000000 14 H 1.080780 2.437872 4.763881 0.000000 15 S 3.756898 5.358394 6.115531 4.549252 0.000000 16 O 3.039026 4.862980 6.158310 3.604224 1.409734 17 O 4.666051 5.695296 5.890604 5.451765 1.407954 18 H 1.081933 3.719215 5.560756 1.800633 3.473550 19 H 2.702904 4.921016 6.001445 3.725339 2.985574 16 17 18 19 16 O 0.000000 17 O 2.628023 0.000000 18 H 2.698050 4.616514 0.000000 19 H 3.081961 3.977797 2.092725 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4978789 0.6944225 0.6018622 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6093544019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.126161953413E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007423 -0.000004002 -0.000043972 2 6 -0.000046623 0.000031714 -0.000098734 3 6 0.000084101 0.000077544 -0.000013544 4 6 0.000195228 0.000071205 0.000030798 5 6 0.000278723 0.000016305 0.000157657 6 6 0.000180025 -0.000035444 0.000126623 7 1 0.000003884 0.000016255 0.000001377 8 1 -0.000010287 0.000004405 -0.000007899 9 1 -0.000011827 0.000018606 -0.000022333 10 6 0.000112494 0.000149035 0.000035156 11 6 0.000206498 0.000100186 -0.000029188 12 1 0.000029694 -0.000014627 0.000029233 13 1 0.000015401 -0.000009186 0.000021666 14 1 0.000023007 0.000002900 0.000004137 15 16 -0.000456545 -0.000255289 -0.000112899 16 8 -0.000549001 -0.000194206 0.000081073 17 8 -0.000100913 0.000000114 -0.000150802 18 1 0.000019403 0.000011916 -0.000014532 19 1 0.000019313 0.000012569 0.000006184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549001 RMS 0.000131489 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 = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020592142 at pt 287 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 7.44245 # 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 2.533519 -1.205361 -0.280484 2 6 0 1.460042 -1.376145 0.515096 3 6 0 0.640514 -0.242746 0.976329 4 6 0 1.007591 1.107637 0.473514 5 6 0 2.213564 1.208910 -0.365274 6 6 0 2.928327 0.125733 -0.725623 7 1 0 -0.661821 -1.428240 2.187212 8 1 0 3.138876 -2.045581 -0.618750 9 1 0 1.152845 -2.366441 0.851880 10 6 0 -0.395084 -0.452347 1.809803 11 6 0 0.276164 2.203723 0.737249 12 1 0 2.493890 2.211148 -0.690777 13 1 0 3.813437 0.201056 -1.354892 14 1 0 0.526878 3.188298 0.368761 15 16 0 -2.223213 -0.372868 -0.430623 16 8 0 -2.261040 1.033299 -0.520406 17 8 0 -1.851718 -1.459921 -1.244434 18 1 0 -0.638521 2.193961 1.315065 19 1 0 -1.006270 0.340142 2.217112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347022 0.000000 3 C 2.467726 1.472737 0.000000 4 C 2.871747 2.524998 1.486978 0.000000 5 C 2.436856 2.832907 2.526201 1.472478 0.000000 6 C 1.458024 2.439444 2.875153 2.468054 1.346852 7 H 4.043438 2.702033 2.137220 3.486311 4.662358 8 H 1.089427 2.133597 3.469337 3.959571 3.392958 9 H 2.129933 1.090174 2.188162 3.497639 3.922974 10 C 3.676010 2.443596 1.345762 2.487310 3.780976 11 C 4.213464 3.777085 2.484979 1.343854 2.441050 12 H 3.441285 3.923219 3.497977 2.186869 1.090420 13 H 2.184160 3.394539 3.962195 3.469543 2.134176 14 H 4.873640 4.661153 3.486275 2.138038 2.702164 15 S 4.831365 3.932851 3.193333 3.667077 4.710762 16 O 5.296882 4.552377 3.505356 3.417214 4.480735 17 O 4.497144 3.751096 3.553101 4.209435 4.941872 18 H 4.915588 4.217769 2.772763 2.144293 3.453730 19 H 4.599638 3.453287 2.142708 2.772150 4.217915 6 7 8 9 10 6 C 0.000000 7 H 4.877356 0.000000 8 H 2.184115 4.764433 0.000000 9 H 3.442642 2.440563 2.491991 0.000000 10 C 4.219908 1.079793 4.574400 2.641489 0.000000 11 C 3.673146 4.021612 5.300041 4.654902 2.942049 12 H 2.130470 5.611281 4.305919 5.013234 4.657604 13 H 1.088611 5.935405 2.458520 4.305884 5.306023 14 H 4.042763 5.102175 5.932217 5.610737 4.022550 15 S 5.184013 3.225650 5.620085 4.125157 2.892729 16 O 5.272126 3.993478 6.216773 5.009593 3.334487 17 O 5.062835 3.632224 5.063646 3.774084 3.530630 18 H 4.600476 3.725792 5.998507 4.921464 2.703141 19 H 4.917999 1.801864 5.560218 3.721725 1.080503 11 12 13 14 15 11 C 0.000000 12 H 2.637730 0.000000 13 H 4.571654 2.494538 0.000000 14 H 1.080754 2.438561 4.764038 0.000000 15 S 3.774868 5.384782 6.133907 4.569893 0.000000 16 O 3.064146 4.901603 6.187752 3.634161 1.409538 17 O 4.677311 5.715558 5.904662 5.464985 1.407829 18 H 1.081950 3.719637 5.560600 1.800653 3.485296 19 H 2.703251 4.920122 6.000678 3.725444 2.999972 16 17 18 19 16 O 0.000000 17 O 2.628290 0.000000 18 H 2.710841 4.623174 0.000000 19 H 3.090132 3.992156 2.094176 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4980651 0.6903937 0.5982219 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3290197661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.126803701847E-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 0.000011968 0.000001073 -0.000037200 2 6 -0.000041781 0.000029087 -0.000097819 3 6 0.000074800 0.000068416 -0.000019575 4 6 0.000176431 0.000064853 0.000019897 5 6 0.000258536 0.000015284 0.000152418 6 6 0.000173748 -0.000034463 0.000128188 7 1 0.000003386 0.000014859 0.000000417 8 1 -0.000008705 0.000005098 -0.000006927 9 1 -0.000010195 0.000019655 -0.000022418 10 6 0.000101154 0.000133444 0.000024283 11 6 0.000176592 0.000084713 -0.000048502 12 1 0.000026487 -0.000015812 0.000028937 13 1 0.000013808 -0.000009128 0.000022844 14 1 0.000019527 0.000001925 0.000002036 15 16 -0.000421467 -0.000229477 -0.000089790 16 8 -0.000492885 -0.000180438 0.000092730 17 8 -0.000097703 0.000010256 -0.000136795 18 1 0.000018299 0.000010008 -0.000017652 19 1 0.000018000 0.000010647 0.000004926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492885 RMS 0.000120227 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023877216 at pt 287 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 7.70822 # 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 2.534231 -1.206334 -0.282129 2 6 0 1.457885 -1.374942 0.510006 3 6 0 0.644029 -0.239059 0.975264 4 6 0 1.016033 1.110809 0.474553 5 6 0 2.226930 1.209947 -0.357468 6 6 0 2.937923 0.124790 -0.719290 7 1 0 -0.659958 -1.421040 2.187771 8 1 0 3.135514 -2.048285 -0.623315 9 1 0 1.144162 -2.365116 0.841081 10 6 0 -0.390127 -0.445755 1.811085 11 6 0 0.284847 2.207965 0.734196 12 1 0 2.513856 2.212222 -0.677002 13 1 0 3.826460 0.198441 -1.343922 14 1 0 0.539610 3.192332 0.368008 15 16 0 -2.231307 -0.377759 -0.432003 16 8 0 -2.279661 1.028233 -0.516530 17 8 0 -1.855366 -1.459993 -1.249981 18 1 0 -0.633475 2.199382 1.306279 19 1 0 -0.997656 0.348601 2.220221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347006 0.000000 3 C 2.467695 1.472771 0.000000 4 C 2.871697 2.524965 1.487025 0.000000 5 C 2.436908 2.832947 2.526137 1.472535 0.000000 6 C 1.458070 2.439442 2.875039 2.468026 1.346844 7 H 4.043432 2.702273 2.137202 3.486305 4.662023 8 H 1.089417 2.133599 3.469330 3.959468 3.392974 9 H 2.129946 1.090174 2.188208 3.497544 3.923007 10 C 3.675852 2.443633 1.345659 2.487266 3.780602 11 C 4.213085 3.776705 2.484966 1.343800 2.441200 12 H 3.441346 3.923239 3.497859 2.186931 1.090406 13 H 2.184183 3.394515 3.962057 3.469549 2.134182 14 H 4.873341 4.660835 3.486274 2.138005 2.702446 15 S 4.839355 3.935975 3.204247 3.685498 4.733101 16 O 5.312418 4.560513 3.518443 3.442478 4.513056 17 O 4.502182 3.752656 3.562214 4.222318 4.958861 18 H 4.914906 4.217064 2.772649 2.144209 3.453831 19 H 4.599326 3.453276 2.142520 2.771869 4.217150 6 7 8 9 10 6 C 0.000000 7 H 4.877022 0.000000 8 H 2.184149 4.764583 0.000000 9 H 3.442669 2.441250 2.492052 0.000000 10 C 4.219506 1.079761 4.574335 2.641760 0.000000 11 C 3.673016 4.021842 5.299510 4.654344 2.942364 12 H 2.130491 5.610759 4.305956 5.013249 4.657095 13 H 1.088618 5.934941 2.458548 4.305902 5.305531 14 H 4.042763 5.102323 5.931736 5.610214 4.022754 15 S 5.201541 3.228125 5.624058 4.118752 2.902759 16 O 5.299103 3.991945 6.229003 5.008042 3.340774 17 O 5.076297 3.639870 5.064354 3.766822 3.541995 18 H 4.600189 3.726284 5.997606 4.920472 2.703849 19 H 4.917275 1.801866 5.560023 3.722052 1.080502 11 12 13 14 15 11 C 0.000000 12 H 2.638178 0.000000 13 H 4.571629 2.494599 0.000000 14 H 1.080729 2.439326 4.764186 0.000000 15 S 3.791704 5.411525 6.153060 4.589504 0.000000 16 O 3.087520 4.940181 6.217544 3.662515 1.409360 17 O 4.687364 5.736164 5.919661 5.477036 1.407711 18 H 1.081973 3.720116 5.560427 1.800674 3.495190 19 H 2.703760 4.919116 5.999813 3.725679 3.013931 16 17 18 19 16 O 0.000000 17 O 2.628545 0.000000 18 H 2.721057 4.628014 0.000000 19 H 3.097618 4.006117 2.096023 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4988008 0.6864118 0.5946041 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0604396601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.127392697772E-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 0.000016141 0.000005797 -0.000030898 2 6 -0.000036478 0.000026467 -0.000097132 3 6 0.000066597 0.000059903 -0.000024736 4 6 0.000158926 0.000059893 0.000009818 5 6 0.000239252 0.000014692 0.000148244 6 6 0.000167911 -0.000033830 0.000129693 7 1 0.000003033 0.000013516 -0.000000323 8 1 -0.000007197 0.000005680 -0.000006074 9 1 -0.000008513 0.000020719 -0.000022550 10 6 0.000091554 0.000118992 0.000015240 11 6 0.000149093 0.000069395 -0.000066699 12 1 0.000023337 -0.000016993 0.000028807 13 1 0.000012019 -0.000009149 0.000024134 14 1 0.000016296 0.000001050 0.000000087 15 16 -0.000389851 -0.000205839 -0.000069598 16 8 -0.000441548 -0.000166813 0.000103050 17 8 -0.000095236 0.000019541 -0.000123999 18 1 0.000017838 0.000008087 -0.000020879 19 1 0.000016826 0.000008892 0.000003817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441548 RMS 0.000110251 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027798564 at pt 287 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 7.97397 # 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 2.535282 -1.207205 -0.283602 2 6 0 1.455749 -1.373769 0.504594 3 6 0 0.647421 -0.235532 0.973822 4 6 0 1.024223 1.113811 0.475168 5 6 0 2.240502 1.210967 -0.349300 6 6 0 2.948005 0.123944 -0.712333 7 1 0 -0.658125 -1.414114 2.187925 8 1 0 3.132651 -2.050772 -0.627628 9 1 0 1.135371 -2.363814 0.829620 10 6 0 -0.385265 -0.439417 1.811989 11 6 0 0.292702 2.211840 0.729863 12 1 0 2.534104 2.213279 -0.662541 13 1 0 3.840300 0.196009 -1.331783 14 1 0 0.551382 3.195973 0.365871 15 16 0 -2.239446 -0.382528 -0.433080 16 8 0 -2.297760 1.023258 -0.511894 17 8 0 -1.859212 -1.459732 -1.255511 18 1 0 -0.629654 2.204272 1.295491 19 1 0 -0.989089 0.356747 2.223089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346993 0.000000 3 C 2.467647 1.472804 0.000000 4 C 2.871610 2.524903 1.487065 0.000000 5 C 2.436959 2.832990 2.526048 1.472590 0.000000 6 C 1.458118 2.439443 2.874896 2.467981 1.346838 7 H 4.043403 2.702535 2.137184 3.486293 4.661610 8 H 1.089408 2.133603 3.469309 3.959320 3.392984 9 H 2.129967 1.090171 2.188258 3.497408 3.923038 10 C 3.675676 2.443691 1.345561 2.487220 3.780158 11 C 4.212617 3.776243 2.484949 1.343749 2.441365 12 H 3.441410 3.923259 3.497703 2.186995 1.090390 13 H 2.184208 3.394491 3.961883 3.469542 2.134190 14 H 4.872951 4.660436 3.486267 2.137972 2.702748 15 S 4.847728 3.939068 3.214807 3.703442 4.755647 16 O 5.327793 4.568131 3.530722 3.466708 4.545051 17 O 4.507766 3.754240 3.570966 4.234686 4.976093 18 H 4.914115 4.216254 2.772550 2.144142 3.453952 19 H 4.598982 3.453280 2.142341 2.771606 4.216294 6 7 8 9 10 6 C 0.000000 7 H 4.876607 0.000000 8 H 2.184184 4.764731 0.000000 9 H 3.442703 2.442038 2.492127 0.000000 10 C 4.219036 1.079729 4.574268 2.642099 0.000000 11 C 3.672856 4.022134 5.298864 4.653671 2.942754 12 H 2.130519 5.610121 4.305996 5.013260 4.656480 13 H 1.088624 5.934364 2.458582 4.305926 5.304947 14 H 4.042733 5.102519 5.931132 5.609576 4.023012 15 S 5.219592 3.230235 5.628527 4.112091 2.912312 16 O 5.326067 3.989764 6.241188 5.005827 3.346266 17 O 5.090423 3.647183 5.065793 3.759343 3.552903 18 H 4.599866 3.726925 5.996559 4.919325 2.704735 19 H 4.916463 1.801867 5.559809 3.722437 1.080502 11 12 13 14 15 11 C 0.000000 12 H 2.638687 0.000000 13 H 4.571587 2.494677 0.000000 14 H 1.080705 2.440186 4.764326 0.000000 15 S 3.807224 5.438533 6.172980 4.607897 0.000000 16 O 3.108888 4.978529 6.247587 3.689007 1.409201 17 O 4.696050 5.757069 5.935632 5.487752 1.407600 18 H 1.082004 3.720662 5.560232 1.800697 3.502987 19 H 2.704455 4.917972 5.998829 3.726058 3.027400 16 17 18 19 16 O 0.000000 17 O 2.628789 0.000000 18 H 2.728372 4.630804 0.000000 19 H 3.104350 4.019622 2.098328 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5001107 0.6824871 0.5910236 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8047903594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.127935647073E-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 0.000010159 -0.000024963 2 6 -0.000030735 0.000023861 -0.000096739 3 6 0.000059353 0.000052051 -0.000029185 4 6 0.000142588 0.000056506 0.000000492 5 6 0.000220815 0.000014526 0.000145109 6 6 0.000162590 -0.000033473 0.000131229 7 1 0.000002791 0.000012213 -0.000000885 8 1 -0.000005757 0.000006132 -0.000005326 9 1 -0.000006798 0.000021764 -0.000022721 10 6 0.000083452 0.000105653 0.000007679 11 6 0.000124102 0.000054013 -0.000083917 12 1 0.000020239 -0.000018132 0.000028818 13 1 0.000010025 -0.000009232 0.000025550 14 1 0.000013320 0.000000264 -0.000001739 15 16 -0.000361531 -0.000184353 -0.000051901 16 8 -0.000394798 -0.000153448 0.000112291 17 8 -0.000093444 0.000028064 -0.000112403 18 1 0.000018079 0.000006121 -0.000024232 19 1 0.000015769 0.000007310 0.000002842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394798 RMS 0.000101537 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 = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032450573 at pt 287 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 8.23972 # 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 2.536706 -1.207964 -0.284885 2 6 0 1.453668 -1.372642 0.498868 3 6 0 0.650680 -0.232202 0.971997 4 6 0 1.032099 1.116612 0.475324 5 6 0 2.254218 1.211971 -0.340769 6 6 0 2.958556 0.123210 -0.704732 7 1 0 -0.656277 -1.407524 2.187706 8 1 0 3.130357 -2.053015 -0.631662 9 1 0 1.126548 -2.362553 0.817509 10 6 0 -0.380492 -0.433393 1.812524 11 6 0 0.299622 2.215287 0.724157 12 1 0 2.554531 2.214322 -0.647387 13 1 0 3.854938 0.193794 -1.318432 14 1 0 0.562048 3.199169 0.362242 15 16 0 -2.247607 -0.387134 -0.433843 16 8 0 -2.315219 1.018426 -0.506476 17 8 0 -1.863270 -1.459113 -1.261002 18 1 0 -0.627179 2.208532 1.282557 19 1 0 -0.980590 0.364509 2.225706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346981 0.000000 3 C 2.467581 1.472835 0.000000 4 C 2.871483 2.524809 1.487099 0.000000 5 C 2.437008 2.833036 2.525930 1.472643 0.000000 6 C 1.458168 2.439449 2.874722 2.467917 1.346834 7 H 4.043349 2.702824 2.137163 3.486277 4.661107 8 H 1.089398 2.133610 3.469276 3.959121 3.392988 9 H 2.129998 1.090166 2.188312 3.497227 3.923068 10 C 3.675477 2.443773 1.345467 2.487174 3.779629 11 C 4.212049 3.775687 2.484928 1.343699 2.441548 12 H 3.441478 3.923278 3.497504 2.187063 1.090372 13 H 2.184235 3.394466 3.961668 3.469521 2.134201 14 H 4.872460 4.659947 3.486254 2.137938 2.703076 15 S 4.856501 3.942159 3.224974 3.720793 4.778307 16 O 5.342948 4.575198 3.542106 3.489715 4.576535 17 O 4.513941 3.755888 3.579321 4.246451 4.993518 18 H 4.913195 4.215317 2.772464 2.144089 3.454095 19 H 4.598598 3.453299 2.142170 2.771356 4.215325 6 7 8 9 10 6 C 0.000000 7 H 4.876101 0.000000 8 H 2.184218 4.764881 0.000000 9 H 3.442744 2.442946 2.492219 0.000000 10 C 4.218486 1.079699 4.574198 2.642515 0.000000 11 C 3.672661 4.022496 5.298085 4.652863 2.943230 12 H 2.130557 5.609350 4.306041 5.013266 4.655740 13 H 1.088629 5.933657 2.458622 4.305957 5.304256 14 H 4.042673 5.102769 5.930387 5.608803 4.023333 15 S 5.238125 3.232034 5.633541 4.105251 2.921374 16 O 5.352889 3.986971 6.253297 5.002971 3.350927 17 O 5.105211 3.654186 5.068046 3.751722 3.563326 18 H 4.599498 3.727734 5.995339 4.917992 2.705825 19 H 4.915543 1.801866 5.559574 3.722891 1.080502 11 12 13 14 15 11 C 0.000000 12 H 2.639270 0.000000 13 H 4.571529 2.494774 0.000000 14 H 1.080682 2.441160 4.764459 0.000000 15 S 3.821247 5.465684 6.193628 4.624876 0.000000 16 O 3.127991 5.016422 6.277749 3.713352 1.409058 17 O 4.703208 5.778201 5.952588 5.496970 1.407496 18 H 1.082043 3.721289 5.560008 1.800722 3.508461 19 H 2.705359 4.916660 5.997699 3.726597 3.040313 16 17 18 19 16 O 0.000000 17 O 2.629023 0.000000 18 H 2.732485 4.631332 0.000000 19 H 3.110251 4.032599 2.101155 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5020155 0.6786331 0.5874981 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5633973711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.128439130926E-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 0.000014111 -0.000019261 2 6 -0.000024610 0.000021294 -0.000096680 3 6 0.000052980 0.000044892 -0.000033068 4 6 0.000127264 0.000054807 -0.000008146 5 6 0.000203178 0.000014760 0.000142954 6 6 0.000157827 -0.000033253 0.000132836 7 1 0.000002636 0.000010945 -0.000001303 8 1 -0.000004383 0.000006445 -0.000004661 9 1 -0.000005073 0.000022730 -0.000022915 10 6 0.000076588 0.000093387 0.000001293 11 6 0.000101714 0.000038390 -0.000100264 12 1 0.000017215 -0.000019174 0.000028935 13 1 0.000007835 -0.000009353 0.000027093 14 1 0.000010616 -0.000000454 -0.000003458 15 16 -0.000336359 -0.000164964 -0.000036318 16 8 -0.000352413 -0.000140457 0.000120691 17 8 -0.000092260 0.000035889 -0.000102004 18 1 0.000019043 0.000004090 -0.000027703 19 1 0.000014804 0.000005914 0.000001978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352413 RMS 0.000094062 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 = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037877801 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 8.50544 # 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 2.538532 -1.208602 -0.285955 2 6 0 1.451686 -1.371578 0.492850 3 6 0 0.653796 -0.229110 0.969788 4 6 0 1.039594 1.119180 0.474991 5 6 0 2.267999 1.212956 -0.331889 6 6 0 2.969539 0.122604 -0.696478 7 1 0 -0.654376 -1.401332 2.187141 8 1 0 3.128700 -2.054987 -0.635381 9 1 0 1.117782 -2.361352 0.804782 10 6 0 -0.375812 -0.427742 1.812694 11 6 0 0.305510 2.218245 0.717007 12 1 0 2.575007 2.215356 -0.631563 13 1 0 3.870328 0.191830 -1.303855 14 1 0 0.571476 3.201866 0.357039 15 16 0 -2.255758 -0.391537 -0.434285 16 8 0 -2.331910 1.013787 -0.500265 17 8 0 -1.867547 -1.458117 -1.266431 18 1 0 -0.626138 2.212068 1.267383 19 1 0 -0.972196 0.371811 2.228052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346972 0.000000 3 C 2.467494 1.472865 0.000000 4 C 2.871310 2.524681 1.487128 0.000000 5 C 2.437056 2.833086 2.525780 1.472694 0.000000 6 C 1.458220 2.439459 2.874511 2.467832 1.346830 7 H 4.043267 2.703147 2.137139 3.486254 4.660502 8 H 1.089387 2.133619 3.469228 3.958866 3.392987 9 H 2.130039 1.090158 2.188370 3.496995 3.923097 10 C 3.675251 2.443883 1.345376 2.487124 3.779002 11 C 4.211365 3.775022 2.484904 1.343649 2.441751 12 H 3.441550 3.923297 3.497256 2.187135 1.090352 13 H 2.184265 3.394441 3.961404 3.469486 2.134215 14 H 4.871856 4.659357 3.486235 2.137903 2.703438 15 S 4.865677 3.945275 3.234703 3.737431 4.800964 16 O 5.357812 4.581685 3.552504 3.511306 4.607296 17 O 4.520744 3.757641 3.587241 4.257520 5.011061 18 H 4.912126 4.214235 2.772389 2.144050 3.454261 19 H 4.598168 3.453337 2.142005 2.771116 4.214224 6 7 8 9 10 6 C 0.000000 7 H 4.875490 0.000000 8 H 2.184254 4.765035 0.000000 9 H 3.442793 2.443992 2.492332 0.000000 10 C 4.217843 1.079669 4.574122 2.643020 0.000000 11 C 3.672424 4.022935 5.297156 4.651902 2.943803 12 H 2.130606 5.608426 4.306091 5.013268 4.654857 13 H 1.088632 5.932804 2.458670 4.305996 5.303438 14 H 4.042581 5.103079 5.929485 5.607880 4.023722 15 S 5.257073 3.233572 5.639139 4.098320 2.929918 16 O 5.379412 3.983600 6.265292 4.999508 3.354714 17 O 5.120638 3.660897 5.071189 3.744055 3.573227 18 H 4.599077 3.728728 5.993920 4.916444 2.707143 19 H 4.914495 1.801865 5.559312 3.723424 1.080501 11 12 13 14 15 11 C 0.000000 12 H 2.639937 0.000000 13 H 4.571451 2.494893 0.000000 14 H 1.080660 2.442268 4.764589 0.000000 15 S 3.833605 5.492823 6.214934 4.640258 0.000000 16 O 3.144591 5.053597 6.307862 3.735279 1.408931 17 O 4.708698 5.799462 5.970506 5.504537 1.407397 18 H 1.082091 3.722007 5.559751 1.800751 3.511423 19 H 2.706494 4.915151 5.996399 3.727308 3.052584 16 17 18 19 16 O 0.000000 17 O 2.629249 0.000000 18 H 2.733151 4.629424 0.000000 19 H 3.115232 4.044960 2.104564 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5045284 0.6748661 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 329.3376469293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.128909542981E-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 0.000017617 -0.000013719 2 6 -0.000018142 0.000018777 -0.000096921 3 6 0.000047364 0.000038459 -0.000036523 4 6 0.000112808 0.000054828 -0.000016113 5 6 0.000186357 0.000015339 0.000141654 6 6 0.000153612 -0.000033027 0.000134531 7 1 0.000002543 0.000009713 -0.000001615 8 1 -0.000003075 0.000006606 -0.000004055 9 1 -0.000003368 0.000023547 -0.000023104 10 6 0.000070730 0.000082150 -0.000004210 11 6 0.000082016 0.000022418 -0.000115801 12 1 0.000014300 -0.000020051 0.000029114 13 1 0.000005487 -0.000009476 0.000028730 14 1 0.000008192 -0.000001128 -0.000005087 15 16 -0.000314192 -0.000147561 -0.000022534 16 8 -0.000314128 -0.000127969 0.000128467 17 8 -0.000091623 0.000043058 -0.000092783 18 1 0.000020688 0.000001985 -0.000031245 19 1 0.000013902 0.000004714 0.000001214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314192 RMS 0.000087795 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 = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044240297 at pt 50 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 8.77115 # 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 2.540782 -1.209111 -0.286790 2 6 0 1.449844 -1.370592 0.486572 3 6 0 0.656755 -0.226291 0.967201 4 6 0 1.046645 1.121487 0.474149 5 6 0 2.281747 1.213922 -0.322692 6 6 0 2.980900 0.122141 -0.687584 7 1 0 -0.652396 -1.395599 2.186254 8 1 0 3.127743 -2.056661 -0.638747 9 1 0 1.109173 -2.360229 0.791503 10 6 0 -0.371235 -0.422522 1.812498 11 6 0 0.310297 2.220663 0.708383 12 1 0 2.595377 2.216386 -0.615127 13 1 0 3.886390 0.190149 -1.288073 14 1 0 0.579559 3.204021 0.350215 15 16 0 -2.263865 -0.395700 -0.434400 16 8 0 -2.347705 1.009392 -0.493267 17 8 0 -1.872045 -1.456733 -1.271771 18 1 0 -0.626575 2.214796 1.249938 19 1 0 -0.963958 0.378584 2.230098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346964 0.000000 3 C 2.467384 1.472895 0.000000 4 C 2.871090 2.524517 1.487152 0.000000 5 C 2.437103 2.833140 2.525596 1.472744 0.000000 6 C 1.458277 2.439473 2.874259 2.467724 1.346828 7 H 4.043156 2.703508 2.137112 3.486226 4.659786 8 H 1.089375 2.133630 3.469164 3.958552 3.392979 9 H 2.130092 1.090147 2.188434 3.496709 3.923125 10 C 3.674993 2.444022 1.345287 2.487072 3.778266 11 C 4.210555 3.774239 2.484875 1.343600 2.441978 12 H 3.441629 3.923315 3.496953 2.187212 1.090329 13 H 2.184297 3.394413 3.961088 3.469433 2.134233 14 H 4.871129 4.658656 3.486211 2.137867 2.703838 15 S 4.875250 3.948448 3.243950 3.753238 4.823479 16 O 5.372308 4.587569 3.561834 3.531298 4.637106 17 O 4.528194 3.759539 3.594692 4.267810 5.028632 18 H 4.910888 4.212986 2.772325 2.144024 3.454454 19 H 4.597684 3.453395 2.141843 2.770882 4.212971 6 7 8 9 10 6 C 0.000000 7 H 4.874764 0.000000 8 H 2.184290 4.765195 0.000000 9 H 3.442851 2.445192 2.492467 0.000000 10 C 4.217093 1.079641 4.574041 2.643623 0.000000 11 C 3.672143 4.023460 5.296060 4.650772 2.944483 12 H 2.130666 5.607334 4.306146 5.013264 4.653814 13 H 1.088634 5.931789 2.458724 4.306042 5.302478 14 H 4.042456 5.103455 5.928411 5.606790 4.024189 15 S 5.276346 3.234882 5.645351 4.091405 2.937912 16 O 5.405460 3.979684 6.277131 4.995496 3.357584 17 O 5.136652 3.667317 5.075285 3.736450 3.582561 18 H 4.598595 3.729921 5.992277 4.914655 2.708712 19 H 4.913302 1.801865 5.559019 3.724046 1.080500 11 12 13 14 15 11 C 0.000000 12 H 2.640698 0.000000 13 H 4.571352 2.495037 0.000000 14 H 1.080638 2.443528 4.764718 0.000000 15 S 3.844167 5.519772 6.236795 4.653888 0.000000 16 O 3.158499 5.089768 6.337729 3.754561 1.408821 17 O 4.712416 5.820725 5.989329 5.510338 1.407304 18 H 1.082149 3.722827 5.559456 1.800785 3.511752 19 H 2.707877 4.913419 5.994907 3.728203 3.064119 16 17 18 19 16 O 0.000000 17 O 2.629467 0.000000 18 H 2.730210 4.624969 0.000000 19 H 3.119197 4.056611 2.108606 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5076515 0.6712035 0.5806928 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1288391813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.129352978565E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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 0.000020608 -0.000008262 2 6 -0.000011435 0.000016361 -0.000097404 3 6 0.000042462 0.000032757 -0.000039655 4 6 0.000099116 0.000056418 -0.000023449 5 6 0.000170381 0.000016158 0.000141023 6 6 0.000149942 -0.000032595 0.000136329 7 1 0.000002496 0.000008521 -0.000001851 8 1 -0.000001836 0.000006614 -0.000003484 9 1 -0.000001724 0.000024132 -0.000023251 10 6 0.000065624 0.000071871 -0.000009098 11 6 0.000065018 0.000006154 -0.000130525 12 1 0.000011537 -0.000020688 0.000029287 13 1 0.000003039 -0.000009558 0.000030408 14 1 0.000006052 -0.000001783 -0.000006640 15 16 -0.000294883 -0.000131966 -0.000010287 16 8 -0.000279646 -0.000116176 0.000135787 17 8 -0.000091471 0.000049640 -0.000084695 18 1 0.000022908 -0.000000182 -0.000034760 19 1 0.000013026 0.000003713 0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294883 RMS 0.000082690 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 = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051051939 at pt 101 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 9.03686 # 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 2.543470 -1.209482 -0.287366 2 6 0 1.448187 -1.369698 0.480084 3 6 0 0.659548 -0.223775 0.964249 4 6 0 1.053199 1.123513 0.472787 5 6 0 2.295357 1.214869 -0.313226 6 6 0 2.992564 0.121834 -0.678084 7 1 0 -0.650329 -1.390377 2.185060 8 1 0 3.127541 -2.058017 -0.641713 9 1 0 1.100827 -2.359200 0.777762 10 6 0 -0.366782 -0.417781 1.811935 11 6 0 0.313950 2.222501 0.698303 12 1 0 2.615467 2.217415 -0.598166 13 1 0 3.903015 0.188776 -1.271145 14 1 0 0.586234 3.205601 0.341777 15 16 0 -2.271892 -0.399590 -0.434192 16 8 0 -2.362490 1.005285 -0.485508 17 8 0 -1.876756 -1.454959 -1.276996 18 1 0 -0.628477 2.216652 1.230274 19 1 0 -0.955939 0.384768 2.231801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346958 0.000000 3 C 2.467250 1.472924 0.000000 4 C 2.870820 2.524315 1.487171 0.000000 5 C 2.437151 2.833200 2.525373 1.472794 0.000000 6 C 1.458337 2.439492 2.873963 2.467591 1.346827 7 H 4.043015 2.703912 2.137082 3.486191 4.658949 8 H 1.089363 2.133645 3.469084 3.958173 3.392965 9 H 2.130158 1.090131 2.188503 3.496364 3.923152 10 C 3.674701 2.444194 1.345200 2.487016 3.777412 11 C 4.209610 3.773328 2.484841 1.343548 2.442231 12 H 3.441715 3.923333 3.496593 2.187292 1.090303 13 H 2.184332 3.394381 3.960715 3.469364 2.134254 14 H 4.870272 4.657837 3.486182 2.137828 2.704283 15 S 4.885202 3.951708 3.252674 3.768114 4.845707 16 O 5.386362 4.592839 3.570027 3.549541 4.665742 17 O 4.536301 3.761628 3.601643 4.277253 5.046123 18 H 4.909468 4.211558 2.772267 2.144009 3.454674 19 H 4.597140 3.453474 2.141684 2.770651 4.211550 6 7 8 9 10 6 C 0.000000 7 H 4.873915 0.000000 8 H 2.184328 4.765363 0.000000 9 H 3.442918 2.446559 2.492627 0.000000 10 C 4.216229 1.079613 4.573954 2.644332 0.000000 11 C 3.671814 4.024074 5.294787 4.649460 2.945278 12 H 2.130739 5.606062 4.306208 5.013254 4.652596 13 H 1.088634 5.930600 2.458784 4.306096 5.301364 14 H 4.042296 5.103900 5.927154 5.605523 4.024736 15 S 5.295834 3.235986 5.652196 4.084622 2.945311 16 O 5.430854 3.975252 6.288772 4.991009 3.359495 17 O 5.153179 3.673436 5.080379 3.729033 3.591275 18 H 4.598047 3.731321 5.990392 4.912604 2.710545 19 H 4.911949 1.801867 5.558695 3.724765 1.080499 11 12 13 14 15 11 C 0.000000 12 H 2.641560 0.000000 13 H 4.571231 2.495207 0.000000 14 H 1.080617 2.444952 4.764849 0.000000 15 S 3.852854 5.546339 6.259085 4.665663 0.000000 16 O 3.169598 5.124647 6.367139 3.771043 1.408728 17 O 4.714309 5.841850 6.008964 5.514306 1.407216 18 H 1.082218 3.723757 5.559119 1.800824 3.509413 19 H 2.709519 4.911440 5.993202 3.729287 3.074811 16 17 18 19 16 O 0.000000 17 O 2.629675 0.000000 18 H 2.723622 4.617936 0.000000 19 H 3.122050 4.067451 2.113312 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5113737 0.6676621 0.5774532 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9380159608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 0.000072 0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129775084443E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032047 0.000023028 -0.000002830 2 6 -0.000004559 0.000014070 -0.000097994 3 6 0.000038191 0.000027781 -0.000042587 4 6 0.000086148 0.000059245 -0.000030179 5 6 0.000155336 0.000017094 0.000140809 6 6 0.000146746 -0.000031772 0.000138177 7 1 0.000002474 0.000007382 -0.000002046 8 1 -0.000000677 0.000006476 -0.000002927 9 1 -0.000000180 0.000024409 -0.000023317 10 6 0.000061042 0.000062469 -0.000013608 11 6 0.000050656 -0.000010179 -0.000144367 12 1 0.000008987 -0.000021020 0.000029394 13 1 0.000000585 -0.000009556 0.000032049 14 1 0.000004203 -0.000002434 -0.000008107 15 16 -0.000278252 -0.000117958 0.000000699 16 8 -0.000248668 -0.000105208 0.000142747 17 8 -0.000091735 0.000055627 -0.000077712 18 1 0.000025507 -0.000002368 -0.000038108 19 1 0.000012149 0.000002915 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278252 RMS 0.000078670 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 = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058088575 at pt 101 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 9.30256 # 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 2.546603 -1.209712 -0.287663 2 6 0 1.446757 -1.368902 0.473443 3 6 0 0.662166 -0.221582 0.960951 4 6 0 1.059220 1.125243 0.470914 5 6 0 2.308723 1.215798 -0.303556 6 6 0 3.004449 0.121691 -0.668029 7 1 0 -0.648182 -1.385702 2.183566 8 1 0 3.128132 -2.059042 -0.644236 9 1 0 1.092852 -2.358276 0.763675 10 6 0 -0.362484 -0.413553 1.810993 11 6 0 0.316480 2.223740 0.686833 12 1 0 2.635105 2.218448 -0.580800 13 1 0 3.920073 0.187729 -1.253171 14 1 0 0.591493 3.206592 0.331787 15 16 0 -2.279804 -0.403185 -0.433668 16 8 0 -2.376180 1.001495 -0.477035 17 8 0 -1.881668 -1.452802 -1.282087 18 1 0 -0.631766 2.217601 1.208525 19 1 0 -0.948213 0.390325 2.233107 --------------------------------------------------------------------- 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 2.870498 2.524075 1.487188 0.000000 5 C 2.437199 2.833265 2.525112 1.472841 0.000000 6 C 1.458401 2.439514 2.873621 2.467432 1.346828 7 H 4.042844 2.704362 2.137048 3.486150 4.657989 8 H 1.089349 2.133663 3.468987 3.957730 3.392944 9 H 2.130235 1.090112 2.188576 3.495961 3.923179 10 C 3.674372 2.444399 1.345114 2.486955 3.776434 11 C 4.208525 3.772286 2.484802 1.343495 2.442509 12 H 3.441808 3.923351 3.496174 2.187376 1.090273 13 H 2.184369 3.394346 3.960281 3.469276 2.134278 14 H 4.869282 4.656897 3.486147 2.137788 2.704774 15 S 4.895508 3.955088 3.260848 3.781989 4.867506 16 O 5.399915 4.597504 3.577048 3.565935 4.693010 17 O 4.545058 3.763953 3.608076 4.285808 5.063431 18 H 4.907859 4.209942 2.772214 2.144003 3.454920 19 H 4.596535 3.453575 2.141526 2.770418 4.209952 6 7 8 9 10 6 C 0.000000 7 H 4.872939 0.000000 8 H 2.184367 4.765542 0.000000 9 H 3.442995 2.448099 2.492813 0.000000 10 C 4.215243 1.079587 4.573858 2.645151 0.000000 11 C 3.671435 4.024779 5.293331 4.647959 2.946190 12 H 2.130825 5.604604 4.306277 5.013238 4.651198 13 H 1.088632 5.929232 2.458851 4.306157 5.300088 14 H 4.042104 5.104414 5.925712 5.604074 4.025366 15 S 5.315425 3.236888 5.659679 4.078090 2.952071 16 O 5.455428 3.970326 6.300182 4.986141 3.360417 17 O 5.170129 3.679231 5.086499 3.721934 3.599319 18 H 4.597429 3.732930 5.988258 4.910280 2.712647 19 H 4.910427 1.801872 5.558335 3.725585 1.080499 11 12 13 14 15 11 C 0.000000 12 H 2.642526 0.000000 13 H 4.571087 2.495405 0.000000 14 H 1.080597 2.446547 4.764984 0.000000 15 S 3.859656 5.572337 6.281659 4.675549 0.000000 16 O 3.177875 5.157976 6.395890 3.784670 1.408650 17 O 4.714389 5.862689 6.029293 5.516437 1.407133 18 H 1.082298 3.724799 5.558737 1.800870 3.504476 19 H 2.711424 4.909203 5.991275 3.730559 3.084555 16 17 18 19 16 O 0.000000 17 O 2.629872 0.000000 18 H 2.713487 4.608391 0.000000 19 H 3.123698 4.077382 2.118690 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5156709 0.6642552 0.5743444 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7657674757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.130180886945E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034570 0.000024849 0.000002596 2 6 0.000002378 0.000011940 -0.000098530 3 6 0.000034515 0.000023482 -0.000045406 4 6 0.000073937 0.000062820 -0.000036336 5 6 0.000141328 0.000018003 0.000140714 6 6 0.000143932 -0.000030419 0.000140006 7 1 0.000002453 0.000006304 -0.000002236 8 1 0.000000399 0.000006214 -0.000002356 9 1 0.000001228 0.000024332 -0.000023264 10 6 0.000056755 0.000053853 -0.000017949 11 6 0.000038780 -0.000026178 -0.000157162 12 1 0.000006708 -0.000021006 0.000029375 13 1 -0.000001770 -0.000009434 0.000033572 14 1 0.000002631 -0.000003095 -0.000009480 15 16 -0.000264062 -0.000105278 0.000010578 16 8 -0.000220901 -0.000095287 0.000149368 17 8 -0.000092375 0.000061084 -0.000071710 18 1 0.000028251 -0.000004500 -0.000041121 19 1 0.000011242 0.000002313 -0.000000659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264062 RMS 0.000075620 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 = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064820333 at pt 101 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 9.56826 # 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 2.550176 -1.209799 -0.287659 2 6 0 1.445594 -1.368211 0.466715 3 6 0 0.664606 -0.219721 0.957331 4 6 0 1.064693 1.126677 0.468548 5 6 0 2.321750 1.216713 -0.293752 6 6 0 3.016467 0.121717 -0.657487 7 1 0 -0.645980 -1.381590 2.181764 8 1 0 3.129540 -2.059733 -0.646270 9 1 0 1.085347 -2.357463 0.749370 10 6 0 -0.358376 -0.409853 1.809657 11 6 0 0.317947 2.224378 0.674091 12 1 0 2.654134 2.219490 -0.563165 13 1 0 3.937423 0.187017 -1.234276 14 1 0 0.595387 3.207001 0.320359 15 16 0 -2.287576 -0.406474 -0.432846 16 8 0 -2.388731 0.998040 -0.467909 17 8 0 -1.886767 -1.450282 -1.287026 18 1 0 -0.636303 2.217641 1.184903 19 1 0 -0.940859 0.395234 2.233953 --------------------------------------------------------------------- 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 2.870127 2.523798 1.487201 0.000000 5 C 2.437248 2.833336 2.524813 1.472888 0.000000 6 C 1.458470 2.439540 2.873233 2.467249 1.346830 7 H 4.042644 2.704858 2.137010 3.486103 4.656907 8 H 1.089336 2.133685 3.468873 3.957224 3.392918 9 H 2.130325 1.090088 2.188655 3.495500 3.923204 10 C 3.674007 2.444638 1.345029 2.486891 3.775331 11 C 4.207301 3.771113 2.484757 1.343438 2.442813 12 H 3.441909 3.923369 3.495695 2.187463 1.090241 13 H 2.184407 3.394306 3.959786 3.469171 2.134305 14 H 4.868163 4.655839 3.486108 2.137745 2.705311 15 S 4.906145 3.958625 3.268463 3.794835 4.888760 16 O 5.412933 4.601600 3.582893 3.580452 4.718769 17 O 4.554452 3.766560 3.613990 4.293469 5.080460 18 H 4.906061 4.208138 2.772163 2.144005 3.455193 19 H 4.595866 3.453698 2.141367 2.770181 4.208175 6 7 8 9 10 6 C 0.000000 7 H 4.871837 0.000000 8 H 2.184407 4.765732 0.000000 9 H 3.443080 2.449811 2.493026 0.000000 10 C 4.214135 1.079562 4.573756 2.646079 0.000000 11 C 3.671007 4.025573 5.291693 4.646272 2.947218 12 H 2.130924 5.602961 4.306352 5.013217 4.649618 13 H 1.088627 5.927684 2.458925 4.306224 5.298648 14 H 4.041879 5.104996 5.924085 5.602443 4.026078 15 S 5.335009 3.237573 5.667800 4.071929 2.958149 16 O 5.479055 3.964920 6.311347 4.981003 3.360329 17 O 5.187408 3.684668 5.093657 3.715286 3.606649 18 H 4.596741 3.734741 5.985875 4.907682 2.715011 19 H 4.908734 1.801883 5.557940 3.726505 1.080499 11 12 13 14 15 11 C 0.000000 12 H 2.643595 0.000000 13 H 4.570920 2.495630 0.000000 14 H 1.080577 2.448312 4.765123 0.000000 15 S 3.864640 5.597604 6.304374 4.683588 0.000000 16 O 3.183422 5.189557 6.423808 3.795502 1.408589 17 O 4.712735 5.883111 6.050184 5.516798 1.407056 18 H 1.082390 3.725952 5.558312 1.800925 3.497112 19 H 2.713583 4.906705 5.989124 3.732013 3.093251 16 17 18 19 16 O 0.000000 17 O 2.630058 0.000000 18 H 2.700040 4.596493 0.000000 19 H 3.124063 4.086315 2.124718 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5205073 0.6609909 0.5713760 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6120975720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 0.000045 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) = -0.130574619041E-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 0.000037036 0.000026083 0.000008029 2 6 0.000009289 0.000010012 -0.000098828 3 6 0.000031407 0.000019782 -0.000048174 4 6 0.000062609 0.000066539 -0.000041961 5 6 0.000128446 0.000018748 0.000140428 6 6 0.000141400 -0.000028458 0.000141747 7 1 0.000002426 0.000005311 -0.000002440 8 1 0.000001381 0.000005858 -0.000001759 9 1 0.000002476 0.000023884 -0.000023068 10 6 0.000052556 0.000045935 -0.000022299 11 6 0.000029181 -0.000041309 -0.000168675 12 1 0.000004729 -0.000020639 0.000029173 13 1 -0.000003939 -0.000009171 0.000034886 14 1 0.000001331 -0.000003750 -0.000010738 15 16 -0.000252064 -0.000093683 0.000019509 16 8 -0.000196097 -0.000086541 0.000155568 17 8 -0.000093328 0.000066016 -0.000066584 18 1 0.000030874 -0.000006496 -0.000043621 19 1 0.000010287 0.000001876 -0.000001190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252064 RMS 0.000073390 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 = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070767190 at pt 101 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 9.83398 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001463 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 2.557742 -1.160033 -0.210966 2 6 0 1.468865 -1.391550 0.562158 3 6 0 0.531045 -0.325909 0.897356 4 6 0 0.802220 1.003788 0.370142 5 6 0 1.974186 1.182877 -0.477593 6 6 0 2.819682 0.158581 -0.745869 7 1 0 -0.876517 -1.619570 1.877738 8 1 0 3.261689 -1.955753 -0.455397 9 1 0 1.256803 -2.383588 0.959582 10 6 0 -0.648523 -0.612194 1.552211 11 6 0 -0.105265 2.021946 0.533435 12 1 0 2.147990 2.181171 -0.880056 13 1 0 3.702944 0.291081 -1.366748 14 1 0 -0.040571 2.945122 -0.030381 15 16 0 -2.019108 -0.269526 -0.262656 16 8 0 -1.709418 1.146794 -0.421343 17 8 0 -1.773547 -1.370037 -1.138083 18 1 0 -0.842830 2.050791 1.329135 19 1 0 -1.202108 0.135843 2.108471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355350 0.000000 3 C 2.455940 1.458580 0.000000 4 C 2.846343 2.493778 1.455880 0.000000 5 C 2.429167 2.822074 2.499915 1.457474 0.000000 6 C 1.446885 2.436913 2.858807 2.455607 1.354997 7 H 4.045738 2.698807 2.148474 3.460205 4.639806 8 H 1.090164 2.137279 3.455828 3.935655 3.392514 9 H 2.135348 1.089521 2.182806 3.468199 3.911494 10 C 3.699872 2.463926 1.379193 2.472517 3.771072 11 C 4.215535 3.759077 2.459624 1.373623 2.459743 12 H 3.432087 3.912227 3.472629 2.181816 1.090310 13 H 2.180150 3.397504 3.945604 3.455277 2.138808 14 H 4.861701 4.629926 3.447765 2.153948 2.713808 15 S 4.662963 3.755690 2.802157 3.159376 4.254652 16 O 4.855344 4.184727 2.987891 2.637276 3.684210 17 O 4.434378 3.661217 3.247207 3.813707 4.582479 18 H 4.923940 4.216858 2.778968 2.173033 3.457329 19 H 4.603862 3.443560 2.164216 2.791495 4.227629 6 7 8 9 10 6 C 0.000000 7 H 4.868986 0.000000 8 H 2.179484 4.762487 0.000000 9 H 3.437118 2.444952 2.490939 0.000000 10 C 4.231277 1.082939 4.596237 2.668204 0.000000 11 C 3.696493 3.957603 5.304362 4.630936 2.876061 12 H 2.135426 5.585580 4.305206 5.001550 4.641044 13 H 1.087750 5.928638 2.464453 4.306887 5.317094 14 H 4.056818 5.017583 5.924873 5.573003 3.940647 15 S 4.881665 2.776584 5.546830 4.085917 2.299927 16 O 4.647002 3.692190 5.859937 4.813421 2.848587 17 O 4.856774 3.156280 5.114951 3.822369 3.012920 18 H 4.615202 3.711287 6.006998 4.920238 2.679366 19 H 4.931791 1.800200 5.556408 3.703204 1.084177 11 12 13 14 15 11 C 0.000000 12 H 2.664670 0.000000 13 H 4.594458 2.495434 0.000000 14 H 1.083664 2.468879 4.779510 0.000000 15 S 3.089886 4.873582 5.854500 3.781868 0.000000 16 O 2.061746 4.019944 5.560548 2.484328 1.458442 17 O 4.133120 5.296801 5.727438 4.780251 1.427514 18 H 1.085345 3.720555 5.570317 1.814314 3.049803 19 H 2.690945 4.933337 6.013383 3.716975 2.540483 16 17 18 19 16 O 0.000000 17 O 2.617683 0.000000 18 H 2.152291 4.319197 0.000000 19 H 2.771163 3.624131 2.098445 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663941 0.8142360 0.6910884 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4378449817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.018732 -0.009115 -0.006770 Rot= 0.999990 0.002501 -0.001690 -0.003147 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558552458494E-02 A.U. after 18 cycles NFock= 17 Conv=0.74D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.84D-05 Max=8.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.37D-06 Max=9.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.28D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.97D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154270 0.000245872 -0.000072503 2 6 -0.000214092 0.000176870 0.000197035 3 6 0.000381480 0.000154778 -0.000600572 4 6 0.000214353 -0.000821715 -0.000270906 5 6 -0.000422480 0.000050116 0.000214334 6 6 0.000031560 -0.000207114 0.000128611 7 1 -0.000041073 -0.000009011 -0.000080125 8 1 -0.000001270 0.000005819 0.000008046 9 1 0.000000124 0.000009291 0.000009053 10 6 -0.001640569 0.000027329 -0.001427135 11 6 -0.002495532 -0.000854274 -0.001307575 12 1 -0.000022766 -0.000003835 0.000008398 13 1 -0.000004084 0.000014076 0.000013282 14 1 -0.000143148 -0.000115252 -0.000132449 15 16 0.001201517 -0.000287149 0.001959977 16 8 0.002439438 0.001339570 0.001161193 17 8 0.000262865 0.000301356 0.000124766 18 1 0.000194590 0.000064574 0.000017948 19 1 0.000104817 -0.000091301 0.000048623 ------------------------------------------------------------------- Cartesian Forces: Max 0.002495532 RMS 0.000725177 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 = 0.000005934 at pt 29 Maximum DWI gradient std dev = 0.105947245 at pt 31 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 0.26576 # 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 2.558397 -1.158679 -0.211045 2 6 0 1.468111 -1.390263 0.563198 3 6 0 0.531916 -0.325310 0.893774 4 6 0 0.801499 0.999376 0.368057 5 6 0 1.971746 1.182690 -0.476263 6 6 0 2.819648 0.157929 -0.744898 7 1 0 -0.882724 -1.619933 1.867009 8 1 0 3.261528 -1.955450 -0.454633 9 1 0 1.256633 -2.382416 0.960381 10 6 0 -0.660246 -0.611919 1.538788 11 6 0 -0.123293 2.012827 0.521625 12 1 0 2.145823 2.180888 -0.878632 13 1 0 3.702752 0.292714 -1.365388 14 1 0 -0.061087 2.932411 -0.049131 15 16 0 -2.015047 -0.269403 -0.256277 16 8 0 -1.693844 1.153473 -0.413407 17 8 0 -1.771818 -1.368169 -1.137381 18 1 0 -0.837688 2.052933 1.338494 19 1 0 -1.198188 0.133671 2.113840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357132 0.000000 3 C 2.453927 1.455977 0.000000 4 C 2.842402 2.488539 1.450464 0.000000 5 C 2.428273 2.820322 2.494830 1.454634 0.000000 6 C 1.444544 2.436117 2.855256 2.453493 1.356922 7 H 4.046280 2.697980 2.150451 3.456044 4.636121 8 H 1.090217 2.138167 3.453454 3.931864 3.392923 9 H 2.136437 1.089425 2.182049 3.463309 3.909644 10 C 3.704123 2.467286 1.385438 2.470543 3.769408 11 C 4.217429 3.757035 2.456557 1.380545 2.464568 12 H 3.430538 3.910407 3.468018 2.181149 1.090230 13 H 2.179127 3.397863 3.942077 3.452748 2.139855 14 H 4.860548 4.625895 3.442886 2.157481 2.715949 15 S 4.659318 3.749700 2.795131 3.151590 4.248704 16 O 4.844435 4.174004 2.974815 2.619383 3.666246 17 O 4.433142 3.659180 3.243506 3.807042 4.578016 18 H 4.924319 4.215850 2.780221 2.176847 3.455950 19 H 4.602955 3.440352 2.166214 2.792123 4.225821 6 7 8 9 10 6 C 0.000000 7 H 4.867279 0.000000 8 H 2.178505 4.762081 0.000000 9 H 3.435745 2.445445 2.490817 0.000000 10 C 4.232913 1.083197 4.599903 2.672759 0.000000 11 C 3.702111 3.947624 5.306346 4.627619 2.865699 12 H 2.136419 5.581835 4.305097 4.999637 4.638719 13 H 1.087680 5.927326 2.465440 4.306857 5.318679 14 H 4.059615 5.007046 5.924136 5.568023 3.929727 15 S 4.878077 2.759426 5.542954 4.080315 2.274876 16 O 4.633854 3.681031 5.850026 4.805738 2.827720 17 O 4.854336 3.143284 5.113278 3.821102 2.994893 18 H 4.616023 3.710970 6.007163 4.919499 2.678253 19 H 4.931123 1.798769 5.554327 3.699637 1.084422 11 12 13 14 15 11 C 0.000000 12 H 2.671675 0.000000 13 H 4.599807 2.495227 0.000000 14 H 1.084097 2.474533 4.781947 0.000000 15 S 3.064708 4.868685 5.851438 3.756658 0.000000 16 O 2.019754 4.001882 5.547109 2.441969 1.467118 17 O 4.111090 5.292510 5.725508 4.754563 1.429262 18 H 1.085930 3.719322 5.570004 1.817166 3.053312 19 H 2.687336 4.932382 6.012448 3.715425 2.539129 16 17 18 19 16 O 0.000000 17 O 2.624670 0.000000 18 H 2.147368 4.325100 0.000000 19 H 2.769954 3.626983 2.101115 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6746261 0.8173310 0.6929654 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7692920354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 -0.000116 -0.000108 Rot= 1.000000 0.000022 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) = -0.621874402094E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-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=6.28D-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=5.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000295532 0.000489201 -0.000115874 2 6 -0.000362324 0.000414163 0.000402343 3 6 0.000618242 0.000245214 -0.001211551 4 6 0.000152795 -0.001590949 -0.000679050 5 6 -0.000835101 0.000044306 0.000481013 6 6 0.000046812 -0.000365500 0.000293603 7 1 -0.000122486 -0.000007866 -0.000215978 8 1 -0.000007318 0.000008452 0.000014470 9 1 -0.000005832 0.000024204 0.000013967 10 6 -0.003683362 0.000097048 -0.003657913 11 6 -0.005718770 -0.002447649 -0.003296384 12 1 -0.000051260 -0.000007568 0.000028642 13 1 -0.000005956 0.000036363 0.000029315 14 1 -0.000439650 -0.000275602 -0.000378897 15 16 0.002948028 -0.000344149 0.004793983 16 8 0.006035537 0.003042467 0.003000911 17 8 0.000650649 0.000671338 0.000279789 18 1 0.000310416 0.000103347 0.000106875 19 1 0.000174047 -0.000136820 0.000110735 ------------------------------------------------------------------- Cartesian Forces: Max 0.006035537 RMS 0.001734563 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 = 0.000004475 at pt 68 Maximum DWI gradient std dev = 0.038557787 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 0.53148 # 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 2.559198 -1.157221 -0.211293 2 6 0 1.467266 -1.388885 0.564364 3 6 0 0.533371 -0.324594 0.890058 4 6 0 0.801307 0.994656 0.365910 5 6 0 1.969334 1.182609 -0.474715 6 6 0 2.819722 0.156987 -0.743933 7 1 0 -0.887719 -1.620029 1.857940 8 1 0 3.261181 -1.955300 -0.454132 9 1 0 1.256324 -2.381294 0.960907 10 6 0 -0.672053 -0.611498 1.525840 11 6 0 -0.141930 2.003770 0.509904 12 1 0 2.143806 2.180546 -0.877311 13 1 0 3.702459 0.294216 -1.364307 14 1 0 -0.079758 2.920845 -0.065843 15 16 0 -2.011320 -0.269654 -0.250148 16 8 0 -1.678364 1.161141 -0.405536 17 8 0 -1.770132 -1.366689 -1.136789 18 1 0 -0.830922 2.056331 1.348411 19 1 0 -1.193183 0.131195 2.120231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359274 0.000000 3 C 2.451574 1.452911 0.000000 4 C 2.837943 2.482771 1.444625 0.000000 5 C 2.427373 2.818570 2.489228 1.451298 0.000000 6 C 1.441777 2.435261 2.851184 2.451008 1.359242 7 H 4.046869 2.696798 2.152776 3.451890 4.632366 8 H 1.090266 2.139227 3.450651 3.927555 3.393488 9 H 2.137729 1.089321 2.181214 3.458049 3.907787 10 C 3.708965 2.470921 1.392688 2.468999 3.768019 11 C 4.219962 3.755341 2.453941 1.388791 2.470064 12 H 3.428822 3.908576 3.463065 2.180421 1.090138 13 H 2.177879 3.398336 3.938046 3.449776 2.141107 14 H 4.859616 4.622144 3.438393 2.161687 2.717980 15 S 4.656062 3.743884 2.789004 3.144659 4.243243 16 O 4.834197 4.163931 2.962726 2.602233 3.648417 17 O 4.432100 3.657206 3.240401 3.800836 4.573934 18 H 4.924683 4.214962 2.782119 2.180971 3.453783 19 H 4.601780 3.436474 2.168423 2.793062 4.223829 6 7 8 9 10 6 C 0.000000 7 H 4.865455 0.000000 8 H 2.177298 4.761455 0.000000 9 H 3.434176 2.445632 2.490634 0.000000 10 C 4.234965 1.083485 4.603957 2.677679 0.000000 11 C 3.708652 3.937680 5.308932 4.624641 2.855307 12 H 2.137626 5.578182 4.304977 4.997705 4.636777 13 H 1.087622 5.925955 2.466468 4.306803 5.320679 14 H 4.062721 4.997327 5.923633 5.563453 3.919402 15 S 4.874917 2.744089 5.539158 4.074699 2.250472 16 O 4.621214 3.671968 5.840690 4.798792 2.808046 17 O 4.852080 3.132289 5.111417 3.819579 2.977530 18 H 4.616559 3.711936 6.007299 4.919276 2.678438 19 H 4.930264 1.796912 5.551771 3.695500 1.084652 11 12 13 14 15 11 C 0.000000 12 H 2.679590 0.000000 13 H 4.605928 2.494957 0.000000 14 H 1.084609 2.480072 4.784387 0.000000 15 S 3.039861 4.864348 5.848639 3.734191 0.000000 16 O 1.977039 3.983810 5.533901 2.401560 1.477220 17 O 4.089332 5.288583 5.723602 4.731515 1.431010 18 H 1.086539 3.717294 5.569150 1.819821 3.059238 19 H 2.684180 4.931591 6.011314 3.714940 2.539434 16 17 18 19 16 O 0.000000 17 O 2.633073 0.000000 18 H 2.143794 4.333059 0.000000 19 H 2.770502 3.631075 2.105489 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6823356 0.8202537 0.6946895 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0760611448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.749165629912E-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=7.86D-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 0.000532889 0.000847230 -0.000229636 2 6 -0.000580703 0.000766828 0.000712748 3 6 0.001093621 0.000375989 -0.002088422 4 6 0.000256401 -0.002698038 -0.001205753 5 6 -0.001372646 0.000059491 0.000931087 6 6 0.000099399 -0.000672894 0.000513843 7 1 -0.000198241 -0.000001275 -0.000366923 8 1 -0.000019979 0.000007675 0.000017052 9 1 -0.000014164 0.000045549 0.000019564 10 6 -0.006421130 0.000273020 -0.006556393 11 6 -0.010304688 -0.004612718 -0.006027094 12 1 -0.000086651 -0.000015573 0.000054835 13 1 -0.000014218 0.000062420 0.000040125 14 1 -0.000764323 -0.000471350 -0.000666960 15 16 0.004975568 -0.000797539 0.008412163 16 8 0.010867387 0.005863305 0.005493735 17 8 0.001164927 0.000966696 0.000419690 18 1 0.000490828 0.000191376 0.000280890 19 1 0.000295723 -0.000190192 0.000245449 ------------------------------------------------------------------- Cartesian Forces: Max 0.010867387 RMS 0.003111433 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 = 0.000004752 at pt 68 Maximum DWI gradient std dev = 0.017205169 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 0.79724 # 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 2.560143 -1.155678 -0.211695 2 6 0 1.466331 -1.387450 0.565644 3 6 0 0.535320 -0.323887 0.886238 4 6 0 0.801620 0.989758 0.363711 5 6 0 1.966952 1.182648 -0.472950 6 6 0 2.819889 0.155778 -0.742975 7 1 0 -0.891852 -1.619951 1.850040 8 1 0 3.260696 -1.955275 -0.453838 9 1 0 1.255975 -2.380235 0.961268 10 6 0 -0.683848 -0.610955 1.513391 11 6 0 -0.161088 1.994814 0.498250 12 1 0 2.141942 2.180172 -0.876069 13 1 0 3.702053 0.295598 -1.363517 14 1 0 -0.096630 2.910354 -0.080827 15 16 0 -2.007917 -0.270254 -0.244258 16 8 0 -1.663006 1.169691 -0.397715 17 8 0 -1.768479 -1.365527 -1.136287 18 1 0 -0.822752 2.060824 1.358427 19 1 0 -1.187325 0.128474 2.127254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361763 0.000000 3 C 2.448927 1.449388 0.000000 4 C 2.833089 2.476638 1.438615 0.000000 5 C 2.426500 2.816860 2.483266 1.447483 0.000000 6 C 1.438626 2.434370 2.846695 2.448201 1.361939 7 H 4.047539 2.695322 2.155346 3.447840 4.628564 8 H 1.090304 2.140447 3.447449 3.922838 3.394216 9 H 2.139214 1.089216 2.180262 3.452589 3.905971 10 C 3.714313 2.474760 1.400750 2.467926 3.766869 11 C 4.223118 3.754030 2.451917 1.398229 2.476165 12 H 3.426979 3.906778 3.457929 2.179588 1.090037 13 H 2.176431 3.398936 3.933619 3.446402 2.142555 14 H 4.858826 4.618646 3.434370 2.166370 2.719761 15 S 4.653193 3.738244 2.783694 3.138591 4.238255 16 O 4.824618 4.154490 2.951602 2.585832 3.630761 17 O 4.431239 3.655277 3.237764 3.795098 4.570192 18 H 4.924953 4.214143 2.784632 2.185230 3.450737 19 H 4.600353 3.431988 2.170773 2.794243 4.221588 6 7 8 9 10 6 C 0.000000 7 H 4.863534 0.000000 8 H 2.175880 4.760668 0.000000 9 H 3.432439 2.445631 2.490386 0.000000 10 C 4.237363 1.083822 4.608320 2.682928 0.000000 11 C 3.716035 3.927834 5.312088 4.622068 2.844965 12 H 2.139042 5.574631 4.304859 4.995805 4.635191 13 H 1.087582 5.924546 2.467537 4.306740 5.323022 14 H 4.065983 4.988416 5.923269 5.559302 3.909729 15 S 4.872159 2.730085 5.535477 4.069190 2.226784 16 O 4.609076 3.664585 5.831930 4.792626 2.789584 17 O 4.849968 3.122716 5.109417 3.817944 2.960844 18 H 4.616702 3.714103 6.007322 4.919538 2.679872 19 H 4.929171 1.794753 5.548778 3.690916 1.084930 11 12 13 14 15 11 C 0.000000 12 H 2.688318 0.000000 13 H 4.612740 2.494629 0.000000 14 H 1.085218 2.485312 4.786673 0.000000 15 S 3.015399 4.860566 5.846083 3.714296 0.000000 16 O 1.933737 3.965794 5.520931 2.363019 1.488609 17 O 4.067839 5.284987 5.721686 4.710864 1.432714 18 H 1.087227 3.714381 5.567663 1.822199 3.067106 19 H 2.681426 4.930865 6.009944 3.715386 2.540950 16 17 18 19 16 O 0.000000 17 O 2.642716 0.000000 18 H 2.141070 4.342566 0.000000 19 H 2.772341 3.635998 2.111394 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6895299 0.8230100 0.6962607 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3604415359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 -0.000029 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) = -0.959341927381E-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=8.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.71D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.28D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.71D-09 Max=9.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000883751 0.001320787 -0.000416320 2 6 -0.000871825 0.001209694 0.001138646 3 6 0.001817696 0.000465005 -0.003186103 4 6 0.000531687 -0.004054028 -0.001903133 5 6 -0.002012324 0.000128961 0.001562903 6 6 0.000193522 -0.001147041 0.000789979 7 1 -0.000264741 0.000008248 -0.000516795 8 1 -0.000039975 0.000002531 0.000014310 9 1 -0.000024630 0.000068726 0.000020689 10 6 -0.009748501 0.000516338 -0.009943509 11 6 -0.016153932 -0.007279617 -0.009412016 12 1 -0.000126461 -0.000026935 0.000082495 13 1 -0.000029296 0.000091332 0.000043409 14 1 -0.001095967 -0.000679872 -0.000955260 15 16 0.007123953 -0.001765042 0.012675141 16 8 0.016797317 0.009894261 0.008533602 17 8 0.001796987 0.001166903 0.000539456 18 1 0.000754355 0.000342748 0.000499699 19 1 0.000468384 -0.000262996 0.000432807 ------------------------------------------------------------------- Cartesian Forces: Max 0.016797317 RMS 0.004816020 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 = 0.000003840 at pt 69 Maximum DWI gradient std dev = 0.009240023 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 1.06302 # 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 2.561219 -1.154076 -0.212209 2 6 0 1.465330 -1.385992 0.567022 3 6 0 0.537583 -0.323330 0.882383 4 6 0 0.802286 0.984860 0.361405 5 6 0 1.964605 1.182806 -0.471013 6 6 0 2.820131 0.154360 -0.742016 7 1 0 -0.895412 -1.619792 1.842932 8 1 0 3.260103 -1.955350 -0.453706 9 1 0 1.255630 -2.379265 0.961498 10 6 0 -0.695523 -0.610346 1.501402 11 6 0 -0.180642 1.985905 0.486637 12 1 0 2.140202 2.179785 -0.874920 13 1 0 3.701548 0.296891 -1.362978 14 1 0 -0.111932 2.900815 -0.094289 15 16 0 -2.004790 -0.271147 -0.238552 16 8 0 -1.647738 1.179010 -0.389945 17 8 0 -1.766840 -1.364605 -1.135850 18 1 0 -0.813435 2.066189 1.368076 19 1 0 -1.180939 0.125524 2.134463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364536 0.000000 3 C 2.446093 1.445481 0.000000 4 C 2.828060 2.470394 1.432776 0.000000 5 C 2.425684 2.815230 2.477199 1.443290 0.000000 6 C 1.435178 2.433465 2.841986 2.445192 1.364943 7 H 4.048307 2.693642 2.157995 3.444026 4.624780 8 H 1.090322 2.141790 3.443942 3.917922 3.395091 9 H 2.140850 1.089117 2.179156 3.447169 3.904239 10 C 3.720009 2.478705 1.409296 2.467328 3.765912 11 C 4.226779 3.753049 2.450516 1.408517 2.482769 12 H 3.425065 3.905050 3.452837 2.178615 1.089928 13 H 2.174838 3.399657 3.928993 3.442748 2.144159 14 H 4.858166 4.615388 3.430870 2.171252 2.721301 15 S 4.650666 3.732769 2.779008 3.133238 4.233688 16 O 4.815619 4.145625 2.941338 2.569988 3.613254 17 O 4.430523 3.653376 3.235412 3.789745 4.566727 18 H 4.925007 4.213313 2.787642 2.189341 3.446755 19 H 4.598695 3.426995 2.173130 2.795599 4.219099 6 7 8 9 10 6 C 0.000000 7 H 4.861566 0.000000 8 H 2.174299 4.759774 0.000000 9 H 3.430580 2.445548 2.490063 0.000000 10 C 4.239990 1.084241 4.612858 2.688414 0.000000 11 C 3.724081 3.918097 5.315681 4.619858 2.834673 12 H 2.140634 5.571217 4.304758 4.993980 4.633905 13 H 1.087568 5.923138 2.468651 4.306682 5.325597 14 H 4.069343 4.980216 5.923018 5.555552 3.900649 15 S 4.869743 2.717010 5.531901 4.063819 2.203787 16 O 4.597359 3.658555 5.823674 4.787198 2.772309 17 O 4.847955 3.114105 5.107295 3.816246 2.944779 18 H 4.616316 3.717346 6.007111 4.920203 2.682446 19 H 4.927831 1.792386 5.545405 3.686013 1.085311 11 12 13 14 15 11 C 0.000000 12 H 2.697729 0.000000 13 H 4.620091 2.494252 0.000000 14 H 1.085935 2.490256 4.788802 0.000000 15 S 2.991271 4.857262 5.843740 3.696629 0.000000 16 O 1.889933 3.947815 5.508156 2.326097 1.501119 17 O 4.046530 5.281644 5.719740 4.692268 1.434369 18 H 1.088030 3.710513 5.565441 1.824067 3.076315 19 H 2.678982 4.930147 6.008339 3.716497 2.543084 16 17 18 19 16 O 0.000000 17 O 2.653401 0.000000 18 H 2.138641 4.353042 0.000000 19 H 2.774953 3.641252 2.118628 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962576 0.8256270 0.6976963 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6272196640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.126621022589E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.49D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.54D-07 Max=7.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.95D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.99D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001324048 0.001854536 -0.000642736 2 6 -0.001203119 0.001676248 0.001644350 3 6 0.002639302 0.000382418 -0.004367797 4 6 0.000890242 -0.005416654 -0.002777906 5 6 -0.002686775 0.000268466 0.002310706 6 6 0.000320167 -0.001727771 0.001106732 7 1 -0.000330422 0.000015561 -0.000668280 8 1 -0.000064672 -0.000006638 0.000007257 9 1 -0.000032622 0.000088634 0.000017926 10 6 -0.013278409 0.000769861 -0.013473845 11 6 -0.022711513 -0.010244100 -0.013157711 12 1 -0.000166382 -0.000038799 0.000107914 13 1 -0.000050125 0.000121591 0.000039415 14 1 -0.001401925 -0.000875059 -0.001213773 15 16 0.009206309 -0.003151403 0.017243191 16 8 0.023306335 0.014785588 0.011838582 17 8 0.002506475 0.001310709 0.000655333 18 1 0.001073267 0.000537929 0.000706487 19 1 0.000659818 -0.000351118 0.000624154 ------------------------------------------------------------------- Cartesian Forces: Max 0.023306335 RMS 0.006696425 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 = 0.000001526 at pt 71 Maximum DWI gradient std dev = 0.005914531 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 1.32882 # 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 2.562398 -1.152448 -0.212780 2 6 0 1.464298 -1.384548 0.568472 3 6 0 0.539942 -0.323048 0.878566 4 6 0 0.803105 0.980151 0.358937 5 6 0 1.962309 1.183073 -0.468956 6 6 0 2.820423 0.152816 -0.741041 7 1 0 -0.898712 -1.619638 1.836206 8 1 0 3.259431 -1.955502 -0.453686 9 1 0 1.255334 -2.378400 0.961636 10 6 0 -0.706983 -0.609716 1.489770 11 6 0 -0.200459 1.976940 0.475018 12 1 0 2.138557 2.179407 -0.873855 13 1 0 3.700961 0.298133 -1.362632 14 1 0 -0.125969 2.892032 -0.106494 15 16 0 -2.001871 -0.272261 -0.232954 16 8 0 -1.632507 1.188954 -0.382214 17 8 0 -1.765192 -1.363826 -1.135448 18 1 0 -0.803281 2.072153 1.376924 19 1 0 -1.174379 0.122377 2.141414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367497 0.000000 3 C 2.443209 1.441310 0.000000 4 C 2.823110 2.464322 1.427444 0.000000 5 C 2.424952 2.813707 2.471304 1.438867 0.000000 6 C 1.431556 2.432569 2.837282 2.442132 1.368145 7 H 4.049184 2.691883 2.160543 3.440553 4.621082 8 H 1.090315 2.143198 3.440265 3.913049 3.396088 9 H 2.142574 1.089029 2.177879 3.442037 3.902626 10 C 3.725867 2.482663 1.417946 2.467149 3.765078 11 C 4.230781 3.752299 2.449692 1.419226 2.489754 12 H 3.423144 3.903423 3.448018 2.177481 1.089811 13 H 2.173171 3.400477 3.924395 3.438971 2.145854 14 H 4.857616 4.612338 3.427903 2.176027 2.722650 15 S 4.648407 3.727438 2.774684 3.128379 4.229469 16 O 4.807088 4.137260 2.931766 2.554429 3.595867 17 O 4.429902 3.651490 3.233128 3.784648 4.563460 18 H 4.924734 4.212397 2.790984 2.192998 3.441834 19 H 4.596837 3.421635 2.175336 2.797042 4.216386 6 7 8 9 10 6 C 0.000000 7 H 4.859606 0.000000 8 H 2.172626 4.758841 0.000000 9 H 3.428654 2.445508 2.489655 0.000000 10 C 4.242708 1.084768 4.617424 2.694041 0.000000 11 C 3.732554 3.908422 5.319533 4.617912 2.824372 12 H 2.142347 5.567960 4.304692 4.992265 4.632821 13 H 1.087584 5.921774 2.469818 4.306639 5.328260 14 H 4.072736 4.972563 5.922842 5.552148 3.892027 15 S 4.867583 2.704405 5.528411 4.058602 2.181373 16 O 4.585949 3.653496 5.815821 4.782423 2.756108 17 O 4.845991 3.105955 5.105068 3.814538 2.929208 18 H 4.615286 3.721473 6.006560 4.921156 2.685968 19 H 4.926248 1.789905 5.541732 3.680933 1.085845 11 12 13 14 15 11 C 0.000000 12 H 2.707664 0.000000 13 H 4.627788 2.493832 0.000000 14 H 1.086783 2.494946 4.790781 0.000000 15 S 2.967358 4.854336 5.841560 3.680727 0.000000 16 O 1.845679 3.929839 5.495513 2.290448 1.514548 17 O 4.025259 5.278465 5.717740 4.675267 1.435976 18 H 1.088988 3.705661 5.562419 1.825235 3.086195 19 H 2.676715 4.929378 6.006511 3.717962 2.545212 16 17 18 19 16 O 0.000000 17 O 2.664893 0.000000 18 H 2.135936 4.363856 0.000000 19 H 2.777798 3.646325 2.126919 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7026172 0.8281447 0.6990239 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8830890734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.167272704875E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.97D-05 Max=9.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.60D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.25D-07 Max=5.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001787700 0.002350006 -0.000843593 2 6 -0.001501748 0.002074767 0.002153865 3 6 0.003290874 0.000031557 -0.005438472 4 6 0.001133524 -0.006467703 -0.003779185 5 6 -0.003286788 0.000463547 0.003056297 6 6 0.000454809 -0.002285287 0.001434717 7 1 -0.000405883 0.000016116 -0.000826148 8 1 -0.000089278 -0.000018264 -0.000001522 9 1 -0.000033099 0.000100633 0.000013785 10 6 -0.016474290 0.000975703 -0.016753856 11 6 -0.029067273 -0.013230427 -0.016824951 12 1 -0.000201241 -0.000047439 0.000128714 13 1 -0.000073842 0.000151422 0.000030983 14 1 -0.001650542 -0.001036129 -0.001416942 15 16 0.011061685 -0.004683689 0.021685785 16 8 0.029603683 0.019848040 0.015000568 17 8 0.003233406 0.001465205 0.000785016 18 1 0.001393289 0.000736512 0.000834734 19 1 0.000825013 -0.000444570 0.000760207 ------------------------------------------------------------------- Cartesian Forces: Max 0.029603683 RMS 0.008519209 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 = 0.000003348 at pt 27 Maximum DWI gradient std dev = 0.004610601 at pt 12 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 1.59464 # 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 2.563650 -1.150834 -0.213357 2 6 0 1.463279 -1.383153 0.569967 3 6 0 0.542192 -0.323123 0.874833 4 6 0 0.803873 0.975770 0.356265 5 6 0 1.960085 1.183431 -0.466827 6 6 0 2.820747 0.151230 -0.740041 7 1 0 -0.902033 -1.619549 1.829501 8 1 0 3.258713 -1.955709 -0.453733 9 1 0 1.255128 -2.377647 0.961723 10 6 0 -0.718163 -0.609099 1.478367 11 6 0 -0.220407 1.967811 0.463345 12 1 0 2.136985 2.179058 -0.872852 13 1 0 3.700311 0.299364 -1.362419 14 1 0 -0.139012 2.883810 -0.117710 15 16 0 -1.999083 -0.273527 -0.227379 16 8 0 -1.617273 1.199383 -0.374508 17 8 0 -1.763509 -1.363097 -1.135049 18 1 0 -0.792610 2.078445 1.384622 19 1 0 -1.167947 0.119062 2.147744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370542 0.000000 3 C 2.440401 1.437014 0.000000 4 C 2.818462 2.458660 1.422854 0.000000 5 C 2.424321 2.812315 2.465801 1.434374 0.000000 6 C 1.427888 2.431702 2.832780 2.439167 1.371432 7 H 4.050177 2.690170 2.162845 3.437474 4.617525 8 H 1.090283 2.144613 3.436555 3.908441 3.397177 9 H 2.144322 1.088953 2.176442 3.437386 3.901154 10 C 3.731717 2.486573 1.426370 2.467290 3.764300 11 C 4.234955 3.751684 2.449338 1.429951 2.497001 12 H 3.421280 3.901917 3.443643 2.176193 1.089690 13 H 2.171500 3.401366 3.920012 3.435222 2.147568 14 H 4.857148 4.609471 3.425434 2.180436 2.723854 15 S 4.646332 3.722228 2.770453 3.123771 4.225526 16 O 4.798918 4.129326 2.922699 2.538894 3.578585 17 O 4.429320 3.649609 3.230701 3.779652 4.560316 18 H 4.924050 4.211338 2.794479 2.195944 3.436021 19 H 4.594807 3.416047 2.177247 2.798468 4.213484 6 7 8 9 10 6 C 0.000000 7 H 4.857705 0.000000 8 H 2.170939 4.757938 0.000000 9 H 3.426717 2.445628 2.489158 0.000000 10 C 4.245388 1.085409 4.621896 2.699734 0.000000 11 C 3.741220 3.898737 5.323469 4.616123 2.813982 12 H 2.144122 5.564869 4.304676 4.990682 4.631838 13 H 1.087626 5.920486 2.471047 4.306617 5.330880 14 H 4.076085 4.965287 5.922702 5.549030 3.883721 15 S 4.865593 2.691849 5.524979 4.053538 2.159383 16 O 4.574742 3.649055 5.808281 4.778216 2.740830 17 O 4.844029 3.097816 5.102754 3.812864 2.913968 18 H 4.613535 3.726265 6.005595 4.922279 2.690209 19 H 4.924431 1.787388 5.537840 3.675798 1.086548 11 12 13 14 15 11 C 0.000000 12 H 2.717967 0.000000 13 H 4.635640 2.493374 0.000000 14 H 1.087798 2.499416 4.792605 0.000000 15 S 2.943532 4.851687 5.839487 3.666152 0.000000 16 O 1.801031 3.911850 5.482947 2.255770 1.528688 17 O 4.003870 5.275364 5.715663 4.659420 1.437541 18 H 1.090141 3.699843 5.558570 1.825597 3.096110 19 H 2.674492 4.928505 6.004472 3.719519 2.546786 16 17 18 19 16 O 0.000000 17 O 2.676960 0.000000 18 H 2.132453 4.374426 0.000000 19 H 2.780421 3.650783 2.135982 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7087267 0.8306043 0.7002729 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1349351032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.216885833644E-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=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.15D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002198947 0.002715801 -0.000954769 2 6 -0.001693985 0.002326756 0.002586816 3 6 0.003546751 -0.000580068 -0.006252567 4 6 0.001074613 -0.007001582 -0.004814402 5 6 -0.003716537 0.000679680 0.003680786 6 6 0.000570194 -0.002686336 0.001743837 7 1 -0.000496862 0.000007394 -0.000990158 8 1 -0.000108654 -0.000029966 -0.000008859 9 1 -0.000022852 0.000102399 0.000011638 10 6 -0.018899403 0.001089115 -0.019478380 11 6 -0.034304006 -0.015936797 -0.019974439 12 1 -0.000226818 -0.000049904 0.000144738 13 1 -0.000096733 0.000179184 0.000022475 14 1 -0.001817317 -0.001149878 -0.001549857 15 16 0.012600288 -0.006056134 0.025633088 16 8 0.034889924 0.024326431 0.017612599 17 8 0.003919625 0.001698941 0.000943616 18 1 0.001656277 0.000896322 0.000842200 19 1 0.000926548 -0.000531360 0.000801639 ------------------------------------------------------------------- Cartesian Forces: Max 0.034889924 RMS 0.010056624 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 = 0.000005476 at pt 28 Maximum DWI gradient std dev = 0.003853861 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 1.86045 # 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 2.564953 -1.149261 -0.213894 2 6 0 1.462313 -1.381838 0.571488 3 6 0 0.544179 -0.323586 0.871192 4 6 0 0.804420 0.971787 0.353357 5 6 0 1.957949 1.183866 -0.464663 6 6 0 2.821087 0.149674 -0.739003 7 1 0 -0.905595 -1.619568 1.822532 8 1 0 3.257981 -1.955955 -0.453811 9 1 0 1.255050 -2.377012 0.961802 10 6 0 -0.729050 -0.608524 1.467056 11 6 0 -0.240358 1.958447 0.451585 12 1 0 2.135473 2.178760 -0.871878 13 1 0 3.699609 0.300615 -1.362282 14 1 0 -0.151241 2.876009 -0.128156 15 16 0 -1.996353 -0.274888 -0.221743 16 8 0 -1.602027 1.210171 -0.366830 17 8 0 -1.761764 -1.362336 -1.134625 18 1 0 -0.781712 2.084833 1.390925 19 1 0 -1.161873 0.115593 2.153195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373584 0.000000 3 C 2.437762 1.432721 0.000000 4 C 2.814267 2.453559 1.419109 0.000000 5 C 2.423803 2.811067 2.460826 1.429952 0.000000 6 C 1.424281 2.430881 2.828606 2.436404 1.374708 7 H 4.051288 2.688609 2.164824 3.434785 4.614151 8 H 1.090230 2.145990 3.432926 3.904248 3.398334 9 H 2.146039 1.088887 2.174881 3.433326 3.899836 10 C 3.737439 2.490407 1.434348 2.467638 3.763530 11 C 4.239161 3.751129 2.449335 1.440385 2.504404 12 H 3.419521 3.900552 3.439803 2.174785 1.089566 13 H 2.169880 3.402294 3.915964 3.431619 2.149240 14 H 4.856734 4.606769 3.423407 2.184309 2.724934 15 S 4.644363 3.717112 2.766077 3.119178 4.221786 16 O 4.791037 4.121786 2.913985 2.523189 3.561416 17 O 4.428728 3.647721 3.227952 3.774588 4.557220 18 H 4.922904 4.210099 2.797962 2.198007 3.429386 19 H 4.592625 3.410344 2.178766 2.799784 4.210424 6 7 8 9 10 6 C 0.000000 7 H 4.855908 0.000000 8 H 2.169305 4.757128 0.000000 9 H 3.424814 2.446010 2.488571 0.000000 10 C 4.247944 1.086159 4.626199 2.705454 0.000000 11 C 3.749880 3.888988 5.327350 4.614410 2.803452 12 H 2.145906 5.561946 4.304727 4.989248 4.630881 13 H 1.087686 5.919295 2.472339 4.306614 5.333358 14 H 4.079310 4.958271 5.922561 5.546161 3.875633 15 S 4.863696 2.678988 5.521582 4.048620 2.137619 16 O 4.563671 3.644962 5.800999 4.774519 2.726331 17 O 4.842025 3.089332 5.100366 3.811265 2.898875 18 H 4.611030 3.731516 6.004177 4.923475 2.694947 19 H 4.922391 1.784881 5.533796 3.670697 1.087413 11 12 13 14 15 11 C 0.000000 12 H 2.728491 0.000000 13 H 4.643475 2.492879 0.000000 14 H 1.089019 2.503665 4.794243 0.000000 15 S 2.919705 4.849232 5.837467 3.652581 0.000000 16 O 1.756093 3.893859 5.470425 2.221882 1.543355 17 O 3.982252 5.272272 5.713477 4.644387 1.439072 18 H 1.091512 3.693111 5.553902 1.825120 3.105532 19 H 2.672223 4.927496 6.002234 3.720999 2.547384 16 17 18 19 16 O 0.000000 17 O 2.689389 0.000000 18 H 2.127828 4.384276 0.000000 19 H 2.782510 3.654299 2.145572 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7147003 0.8330423 0.7014686 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3886692832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.273401962316E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.05D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.04D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.22D-09 Max=7.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002505417 0.002905987 -0.000940825 2 6 -0.001741507 0.002394916 0.002891610 3 6 0.003329661 -0.001348476 -0.006772095 4 6 0.000640106 -0.007013393 -0.005786718 5 6 -0.003934255 0.000881614 0.004109559 6 6 0.000648519 -0.002853170 0.002014757 7 1 -0.000600770 -0.000011395 -0.001152964 8 1 -0.000119028 -0.000039207 -0.000012148 9 1 -0.000001395 0.000094280 0.000014342 10 6 -0.020363732 0.001084353 -0.021492723 11 6 -0.037770470 -0.018070074 -0.022274224 12 1 -0.000240999 -0.000045176 0.000157541 13 1 -0.000115409 0.000203716 0.000017984 14 1 -0.001887223 -0.001208765 -0.001609664 15 16 0.013793339 -0.007061090 0.028863497 16 8 0.038560754 0.027643841 0.019364044 17 8 0.004526477 0.002054012 0.001138214 18 1 0.001822028 0.000990339 0.000727244 19 1 0.000948487 -0.000602314 0.000742568 ------------------------------------------------------------------- Cartesian Forces: Max 0.038560754 RMS 0.011151929 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 = 0.000006621 at pt 28 Maximum DWI gradient std dev = 0.003236913 at pt 24 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 2.12628 # 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 2.566292 -1.147748 -0.214353 2 6 0 1.461425 -1.380625 0.573022 3 6 0 0.545796 -0.324435 0.867613 4 6 0 0.804615 0.968198 0.350182 5 6 0 1.955903 1.184365 -0.462486 6 6 0 2.821431 0.148205 -0.737909 7 1 0 -0.909566 -1.619733 1.815078 8 1 0 3.257266 -1.956222 -0.453886 9 1 0 1.255136 -2.376497 0.961913 10 6 0 -0.739677 -0.608021 1.455692 11 6 0 -0.260178 1.948834 0.439727 12 1 0 2.134011 2.178531 -0.870897 13 1 0 3.698867 0.301917 -1.362166 14 1 0 -0.162735 2.868549 -0.138005 15 16 0 -1.993618 -0.276306 -0.215954 16 8 0 -1.586795 1.221208 -0.359208 17 8 0 -1.759925 -1.361464 -1.134148 18 1 0 -0.770820 2.091134 1.395696 19 1 0 -1.156313 0.111968 2.157610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376562 0.000000 3 C 2.435343 1.428530 0.000000 4 C 2.810592 2.449087 1.416199 0.000000 5 C 2.423406 2.809975 2.456428 1.425700 0.000000 6 C 1.420810 2.430119 2.824819 2.433902 1.377906 7 H 4.052524 2.687280 2.166464 3.432451 4.610984 8 H 1.090162 2.147300 3.429454 3.900545 3.399545 9 H 2.147686 1.088831 2.173250 3.429893 3.898682 10 C 3.742965 2.494168 1.441770 2.468088 3.762739 11 C 4.243297 3.750597 2.449578 1.450327 2.511854 12 H 3.417901 3.899341 3.436521 2.173300 1.089444 13 H 2.168347 3.403240 3.912299 3.428230 2.150828 14 H 4.856342 4.604230 3.421758 2.187562 2.725874 15 S 4.642434 3.712052 2.761351 3.114388 4.218181 16 O 4.783416 4.114637 2.905520 2.507208 3.544395 17 O 4.428075 3.645805 3.224721 3.769274 4.554092 18 H 4.921273 4.208660 2.801307 2.199109 3.422000 19 H 4.590302 3.404601 2.179843 2.800922 4.207234 6 7 8 9 10 6 C 0.000000 7 H 4.854244 0.000000 8 H 2.167772 4.756460 0.000000 9 H 3.422981 2.446736 2.487899 0.000000 10 C 4.250325 1.087006 4.630302 2.711200 0.000000 11 C 3.758378 3.879171 5.331080 4.612737 2.792778 12 H 2.147662 5.559193 4.304856 4.987975 4.629900 13 H 1.087758 5.918215 2.473697 4.306630 5.335634 14 H 4.082328 4.951461 5.922382 5.543526 3.867721 15 S 4.861825 2.665532 5.518199 4.043832 2.115846 16 O 4.552715 3.641031 5.793959 4.771312 2.712481 17 O 4.839931 3.080219 5.097912 3.809772 2.883723 18 H 4.607766 3.737067 6.002293 4.924672 2.700001 19 H 4.920141 1.782415 5.529647 3.665683 1.088420 11 12 13 14 15 11 C 0.000000 12 H 2.739094 0.000000 13 H 4.651149 2.492348 0.000000 14 H 1.090479 2.507648 4.795638 0.000000 15 S 2.895856 4.846906 5.835454 3.639824 0.000000 16 O 1.711038 3.875912 5.457952 2.188746 1.558388 17 O 3.960354 5.269118 5.711150 4.629938 1.440577 18 H 1.093106 3.685529 5.548441 1.823836 3.114069 19 H 2.669879 4.926334 5.999806 3.722335 2.546693 16 17 18 19 16 O 0.000000 17 O 2.701981 0.000000 18 H 2.121857 4.393048 0.000000 19 H 2.783901 3.656641 2.155508 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206419 0.8354896 0.7026306 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6489473305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.334141179791E-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=6.59D-07 Max=6.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.70D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.49D-09 Max=6.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002686766 0.002921798 -0.000797648 2 6 -0.001646611 0.002282908 0.003051652 3 6 0.002695893 -0.002138901 -0.007043484 4 6 -0.000120406 -0.006640852 -0.006622600 5 6 -0.003950582 0.001044035 0.004319339 6 6 0.000684567 -0.002773063 0.002240635 7 1 -0.000708535 -0.000039535 -0.001303289 8 1 -0.000118367 -0.000043854 -0.000009754 9 1 0.000029543 0.000078531 0.000023615 10 6 -0.020889527 0.000951710 -0.022763239 11 6 -0.039116128 -0.019362062 -0.023512624 12 1 -0.000243580 -0.000033897 0.000169323 13 1 -0.000127551 0.000224206 0.000020465 14 1 -0.001853840 -0.001208628 -0.001601484 15 16 0.014632023 -0.007622209 0.031288098 16 8 0.040237891 0.029462782 0.020051701 17 8 0.005038109 0.002539269 0.001366401 18 1 0.001875537 0.001011071 0.000520516 19 1 0.000894798 -0.000653309 0.000602378 ------------------------------------------------------------------- Cartesian Forces: Max 0.040237891 RMS 0.011724267 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 = 0.000007113 at pt 19 Maximum DWI gradient std dev = 0.002855687 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 2.39210 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.567662 -1.146298 -0.214700 2 6 0 1.460635 -1.379533 0.574568 3 6 0 0.546972 -0.325655 0.864024 4 6 0 0.804361 0.964946 0.346695 5 6 0 1.953937 1.184921 -0.460303 6 6 0 2.821776 0.146866 -0.736736 7 1 0 -0.914084 -1.620090 1.806937 8 1 0 3.256603 -1.956490 -0.453925 9 1 0 1.255425 -2.376102 0.962101 10 6 0 -0.750132 -0.607623 1.444107 11 6 0 -0.279709 1.939017 0.427784 12 1 0 2.132593 2.178387 -0.869861 13 1 0 3.698095 0.303302 -1.362016 14 1 0 -0.173486 2.861404 -0.147397 15 16 0 -1.990816 -0.277759 -0.209906 16 8 0 -1.571649 1.232398 -0.351701 17 8 0 -1.757950 -1.360405 -1.133590 18 1 0 -0.760093 2.097229 1.398884 19 1 0 -1.151370 0.108154 2.160898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379439 0.000000 3 C 2.433164 1.424508 0.000000 4 C 2.807444 2.445241 1.414047 0.000000 5 C 2.423131 2.809045 2.452597 1.421675 0.000000 6 C 1.417521 2.429427 2.821425 2.431675 1.380985 7 H 4.053894 2.686242 2.167795 3.430419 4.608038 8 H 1.090082 2.148529 3.426180 3.897341 3.400801 9 H 2.149242 1.088780 2.171602 3.427066 3.897696 10 C 3.748275 2.497886 1.448614 2.468549 3.761912 11 C 4.247290 3.750083 2.449990 1.459657 2.519232 12 H 3.416438 3.898295 3.433771 2.171785 1.089326 13 H 2.166922 3.404191 3.909017 3.425078 2.152307 14 H 4.855934 4.601862 3.420435 2.190175 2.726615 15 S 4.640485 3.706996 2.756082 3.109202 4.214642 16 O 4.776072 4.107908 2.897253 2.490926 3.527578 17 O 4.427315 3.643825 3.220844 3.763501 4.550835 18 H 4.919153 4.207018 2.804436 2.199246 3.413919 19 H 4.587845 3.398857 2.180468 2.801840 4.203933 6 7 8 9 10 6 C 0.000000 7 H 4.852737 0.000000 8 H 2.166371 4.755974 0.000000 9 H 3.421237 2.447871 2.487149 0.000000 10 C 4.252512 1.087941 4.634209 2.717003 0.000000 11 C 3.766579 3.869334 5.334593 4.611115 2.782012 12 H 2.149366 5.556611 4.305068 4.986870 4.628867 13 H 1.087834 5.917254 2.475117 4.306664 5.337681 14 H 4.085050 4.944865 5.922125 5.541140 3.859994 15 S 4.859928 2.651200 5.514806 4.039149 2.093768 16 O 4.541896 3.637142 5.787182 4.768616 2.699166 17 O 4.837690 3.070219 5.095390 3.808410 2.868257 18 H 4.603757 3.742817 5.999949 4.925828 2.705248 19 H 4.917690 1.780006 5.525421 3.660780 1.089550 11 12 13 14 15 11 C 0.000000 12 H 2.749615 0.000000 13 H 4.658527 2.491778 0.000000 14 H 1.092205 2.511268 4.796699 0.000000 15 S 2.872043 4.844657 5.833412 3.627800 0.000000 16 O 1.666139 3.858082 5.445563 2.156446 1.573652 17 O 3.938181 5.265827 5.708636 4.615925 1.442062 18 H 1.094914 3.677149 5.542218 1.821828 3.121450 19 H 2.667497 4.925016 5.997193 3.723555 2.544467 16 17 18 19 16 O 0.000000 17 O 2.714533 0.000000 18 H 2.114498 4.400497 0.000000 19 H 2.784549 3.657630 2.165682 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266490 0.8379741 0.7037729 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9193955923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.396149480667E-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 0.002745279 0.002792308 -0.000539830 2 6 -0.001436353 0.002018898 0.003072456 3 6 0.001764793 -0.002840349 -0.007145581 4 6 -0.001082236 -0.006063300 -0.007275949 5 6 -0.003801824 0.001150848 0.004319300 6 6 0.000681275 -0.002475486 0.002422652 7 1 -0.000808256 -0.000076237 -0.001429262 8 1 -0.000105917 -0.000042322 -0.000000679 9 1 0.000067005 0.000057989 0.000040310 10 6 -0.020599904 0.000692551 -0.023314139 11 6 -0.038191189 -0.019575642 -0.023559607 12 1 -0.000235411 -0.000017522 0.000182157 13 1 -0.000131611 0.000240130 0.000031691 14 1 -0.001717383 -0.001147372 -0.001533523 15 16 0.015092267 -0.007759020 0.032888132 16 8 0.039701041 0.029624608 0.019545829 17 8 0.005455254 0.003138984 0.001617809 18 1 0.001822216 0.000965708 0.000267554 19 1 0.000780952 -0.000684775 0.000410680 ------------------------------------------------------------------- Cartesian Forces: Max 0.039701041 RMS 0.011742243 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= -0.0023294025 Current lowest Hessian eigenvalue = 0.0002844033 Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007324 at pt 19 Maximum DWI gradient std dev = 0.002619685 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 2.65791 # 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 2.569072 -1.144904 -0.214897 2 6 0 1.459954 -1.378578 0.576135 3 6 0 0.547643 -0.327244 0.860312 4 6 0 0.803576 0.961932 0.342823 5 6 0 1.952028 1.185531 -0.458110 6 6 0 2.822120 0.145690 -0.735446 7 1 0 -0.919293 -1.620705 1.797881 8 1 0 3.256032 -1.956732 -0.453885 9 1 0 1.255963 -2.375828 0.962421 10 6 0 -0.760553 -0.607377 1.432079 11 6 0 -0.298742 1.929114 0.415792 12 1 0 2.131212 2.178350 -0.868707 13 1 0 3.697307 0.304810 -1.361764 14 1 0 -0.183407 2.854595 -0.156461 15 16 0 -1.987884 -0.279244 -0.203451 16 8 0 -1.556714 1.243650 -0.344412 17 8 0 -1.755772 -1.359064 -1.132916 18 1 0 -0.749619 2.103054 1.400508 19 1 0 -1.147116 0.104076 2.163000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382201 0.000000 3 C 2.431218 1.420694 0.000000 4 C 2.804779 2.441978 1.412540 0.000000 5 C 2.422978 2.808284 2.449291 1.417898 0.000000 6 C 1.414439 2.428813 2.818396 2.429698 1.383923 7 H 4.055411 2.685537 2.168866 3.428627 4.605317 8 H 1.089997 2.149674 3.423115 3.894596 3.402096 9 H 2.150699 1.088731 2.169986 3.424791 3.896882 10 C 3.753382 2.501609 1.454912 2.468949 3.761042 11 C 4.251084 3.749607 2.450534 1.468288 2.526379 12 H 3.415144 3.897422 3.431502 2.170276 1.089214 13 H 2.165615 3.405143 3.906085 3.422150 2.153662 14 H 4.855466 4.599684 3.419410 2.192167 2.727059 15 S 4.638464 3.701875 2.750053 3.103414 4.211095 16 O 4.769075 4.101679 2.889184 2.474393 3.511065 17 O 4.426388 3.641722 3.216105 3.757006 4.547320 18 H 4.916552 4.205184 2.807321 2.198471 3.405174 19 H 4.585238 3.393113 2.180651 2.802528 4.200531 6 7 8 9 10 6 C 0.000000 7 H 4.851399 0.000000 8 H 2.165118 4.755702 0.000000 9 H 3.419598 2.449479 2.486330 0.000000 10 C 4.254506 1.088964 4.637949 2.722928 0.000000 11 C 3.774352 3.859594 5.337842 4.609603 2.771262 12 H 2.151004 5.554196 4.305369 4.985943 4.627764 13 H 1.087909 5.916415 2.476599 4.306718 5.339491 14 H 4.087369 4.938552 5.921746 5.539044 3.852507 15 S 4.857954 2.635666 5.511382 4.034534 2.070984 16 O 4.531292 3.633215 5.780739 4.766506 2.686278 17 O 4.835221 3.059040 5.092786 3.807203 2.852139 18 H 4.599010 3.748743 5.997155 4.926933 2.710637 19 H 4.915034 1.777662 5.521116 3.655968 1.090798 11 12 13 14 15 11 C 0.000000 12 H 2.759844 0.000000 13 H 4.665456 2.491166 0.000000 14 H 1.094208 2.514372 4.797302 0.000000 15 S 2.848421 4.842446 5.831312 3.616530 0.000000 16 O 1.621808 3.840488 5.433338 2.125192 1.589019 17 O 3.915808 5.262296 5.705868 4.602252 1.443535 18 H 1.096910 3.667996 5.535249 1.819221 3.127512 19 H 2.665190 4.923546 5.994389 3.724781 2.540456 16 17 18 19 16 O 0.000000 17 O 2.726809 0.000000 18 H 2.105878 4.406455 0.000000 19 H 2.784513 3.657090 2.176078 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7328230 0.8405252 0.7049054 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2029334245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.456397230779E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.83D-07 Max=5.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.62D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.81D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.91D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002693831 0.002555382 -0.000188198 2 6 -0.001146782 0.001639046 0.002967241 3 6 0.000662505 -0.003385375 -0.007152395 4 6 -0.002093547 -0.005434299 -0.007717471 5 6 -0.003525582 0.001191226 0.004129378 6 6 0.000646638 -0.002007766 0.002564028 7 1 -0.000887343 -0.000120719 -0.001520008 8 1 -0.000081482 -0.000033399 0.000016047 9 1 0.000107680 0.000035508 0.000064618 10 6 -0.019626377 0.000313391 -0.023173239 11 6 -0.034957442 -0.018514629 -0.022334954 12 1 -0.000217511 0.000002376 0.000197641 13 1 -0.000126385 0.000250976 0.000052723 14 1 -0.001483196 -0.001024949 -0.001414265 15 16 0.015115336 -0.007538178 0.033656367 16 8 0.036826622 0.028078845 0.017764124 17 8 0.005787385 0.003823036 0.001875391 18 1 0.001679321 0.000869486 0.000015501 19 1 0.000626330 -0.000699958 0.000197471 ------------------------------------------------------------------- Cartesian Forces: Max 0.036826622 RMS 0.011203033 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 = 0.000007446 at pt 29 Maximum DWI gradient std dev = 0.002563851 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 2.92372 # 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 2.570546 -1.143548 -0.214891 2 6 0 1.459394 -1.377780 0.577742 3 6 0 0.547722 -0.329229 0.856299 4 6 0 0.802171 0.959017 0.338439 5 6 0 1.950147 1.186194 -0.455888 6 6 0 2.822466 0.144715 -0.733978 7 1 0 -0.925370 -1.621689 1.787587 8 1 0 3.255616 -1.956905 -0.453698 9 1 0 1.256819 -2.375680 0.962956 10 6 0 -0.771140 -0.607353 1.419301 11 6 0 -0.316955 1.919341 0.403828 12 1 0 2.129862 2.178449 -0.867338 13 1 0 3.696525 0.306501 -1.361317 14 1 0 -0.192310 2.848202 -0.165327 15 16 0 -1.984751 -0.280777 -0.196376 16 8 0 -1.542208 1.254856 -0.337521 17 8 0 -1.753286 -1.357311 -1.132080 18 1 0 -0.739405 2.108611 1.400629 19 1 0 -1.143613 0.099583 2.163848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384843 0.000000 3 C 2.429482 1.417110 0.000000 4 C 2.802518 2.439227 1.411559 0.000000 5 C 2.422947 2.807702 2.446453 1.414360 0.000000 6 C 1.411573 2.428285 2.815682 2.427913 1.386706 7 H 4.057088 2.685203 2.169735 3.427020 4.602823 8 H 1.089907 2.150736 3.420250 3.892232 3.403428 9 H 2.152058 1.088683 2.168446 3.423000 3.896250 10 C 3.758318 2.505407 1.460727 2.469228 3.760126 11 C 4.254617 3.749223 2.451216 1.476123 2.533055 12 H 3.414024 3.896737 3.429656 2.168797 1.089110 13 H 2.164432 3.406099 3.903452 3.419391 2.154878 14 H 4.854884 4.597739 3.418689 2.193580 2.727053 15 S 4.636318 3.696595 2.742972 3.096780 4.207466 16 O 4.762576 4.096108 2.881378 2.457754 3.495034 17 O 4.425206 3.639399 3.210178 3.749420 4.543353 18 H 4.913473 4.203187 2.809991 2.196877 3.395761 19 H 4.582439 3.387326 2.180407 2.803001 4.197033 6 7 8 9 10 6 C 0.000000 7 H 4.850232 0.000000 8 H 2.164020 4.755667 0.000000 9 H 3.418074 2.451625 2.485452 0.000000 10 C 4.256316 1.090091 4.641571 2.729075 0.000000 11 C 3.781516 3.850175 5.340776 4.608318 2.760734 12 H 2.152571 5.551947 4.305760 4.985206 4.626579 13 H 1.087983 5.915693 2.478140 4.306798 5.341067 14 H 4.089142 4.932664 5.921182 5.537323 3.845381 15 S 4.855863 2.618482 5.507909 4.029944 2.046929 16 O 4.521059 3.629199 5.774774 4.765143 2.673723 17 O 4.832398 3.046276 5.090069 3.806177 2.834888 18 H 4.593513 3.754924 5.993924 4.928015 2.716214 19 H 4.912150 1.775381 5.516693 3.651183 1.092174 11 12 13 14 15 11 C 0.000000 12 H 2.769461 0.000000 13 H 4.671725 2.490510 0.000000 14 H 1.096475 2.516718 4.797257 0.000000 15 S 2.825298 4.840251 5.829141 3.606150 0.000000 16 O 1.578728 3.823327 5.421426 2.095382 1.604349 17 O 3.893392 5.258377 5.702741 4.588855 1.445006 18 H 1.099044 3.658038 5.527514 1.816185 3.132170 19 H 2.663184 4.921932 5.991372 3.726250 2.534334 16 17 18 19 16 O 0.000000 17 O 2.738484 0.000000 18 H 2.096319 4.410802 0.000000 19 H 2.783950 3.654775 2.186797 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392820 0.8431779 0.7060327 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5018869429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.511917627450E-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=8.73D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=7.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002548260 0.002247440 0.000237060 2 6 -0.000814529 0.001177988 0.002746686 3 6 -0.000500374 -0.003745355 -0.007116983 4 6 -0.003001318 -0.004854824 -0.007920067 5 6 -0.003146700 0.001155620 0.003766035 6 6 0.000592702 -0.001422100 0.002665395 7 1 -0.000932548 -0.000172654 -0.001564768 8 1 -0.000044780 -0.000016116 0.000041966 9 1 0.000148175 0.000013584 0.000096197 10 6 -0.018058057 -0.000178444 -0.022332276 11 6 -0.029484561 -0.016057018 -0.019817303 12 1 -0.000190482 0.000024299 0.000216702 13 1 -0.000110336 0.000255895 0.000084334 14 1 -0.001162209 -0.000844792 -0.001251203 15 16 0.014595619 -0.007036127 0.033551894 16 8 0.031595121 0.024863582 0.014686598 17 8 0.006046250 0.004551545 0.002114476 18 1 0.001468974 0.000740992 -0.000194584 19 1 0.000450794 -0.000703514 -0.000010159 ------------------------------------------------------------------- Cartesian Forces: Max 0.033551894 RMS 0.010134067 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 = 0.000007440 at pt 29 Maximum DWI gradient std dev = 0.002798599 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 3.18947 # 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 2.572125 -1.142200 -0.214589 2 6 0 1.458969 -1.377178 0.579416 3 6 0 0.547062 -0.331696 0.851701 4 6 0 0.800027 0.956010 0.333337 5 6 0 1.948256 1.186906 -0.453618 6 6 0 2.822830 0.143995 -0.732233 7 1 0 -0.932550 -1.623242 1.775573 8 1 0 3.255469 -1.956933 -0.453237 9 1 0 1.258105 -2.375670 0.963843 10 6 0 -0.782155 -0.607679 1.405343 11 6 0 -0.333779 1.910095 0.392046 12 1 0 2.128548 2.178735 -0.865596 13 1 0 3.695800 0.308463 -1.360513 14 1 0 -0.199832 2.842390 -0.174132 15 16 0 -1.981345 -0.282395 -0.188353 16 8 0 -1.528545 1.265854 -0.331354 17 8 0 -1.750305 -1.354932 -1.131010 18 1 0 -0.729387 2.113965 1.399327 19 1 0 -1.140940 0.094402 2.163329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387362 0.000000 3 C 2.427915 1.413770 0.000000 4 C 2.800542 2.436909 1.410985 0.000000 5 C 2.423031 2.807327 2.444045 1.411042 0.000000 6 C 1.408938 2.427861 2.813228 2.426219 1.389305 7 H 4.058927 2.685275 2.170456 3.425553 4.600572 8 H 1.089818 2.151720 3.417562 3.890133 3.404781 9 H 2.153323 1.088631 2.167023 3.421618 3.895825 10 C 3.763122 2.509367 1.466118 2.469337 3.759177 11 C 4.257791 3.749028 2.452099 1.482984 2.538865 12 H 3.413089 3.896268 3.428187 2.167363 1.089016 13 H 2.163379 3.407069 3.901057 3.416715 2.155929 14 H 4.854105 4.596107 3.418333 2.194464 2.726357 15 S 4.634009 3.691040 2.734407 3.088987 4.203685 16 O 4.756874 4.091498 2.874009 2.441325 3.479846 17 O 4.423628 3.636687 3.202507 3.740182 4.538629 18 H 4.909920 4.201099 2.812556 2.194607 3.385648 19 H 4.579358 3.381398 2.179742 2.803318 4.193460 6 7 8 9 10 6 C 0.000000 7 H 4.849236 0.000000 8 H 2.163080 4.755885 0.000000 9 H 3.416687 2.454388 2.484536 0.000000 10 C 4.257953 1.091356 4.645128 2.735576 0.000000 11 C 3.787782 3.841503 5.343324 4.607475 2.750818 12 H 2.154061 5.549875 4.306244 4.984688 4.625306 13 H 1.088054 5.915077 2.479730 4.306920 5.342411 14 H 4.090146 4.927483 5.920347 5.536128 3.838856 15 S 4.853628 2.599009 5.504404 4.025344 2.020824 16 O 4.511511 3.625083 5.769575 4.764835 2.661455 17 O 4.829013 3.031326 5.087195 3.805371 2.815810 18 H 4.587219 3.761590 5.990266 4.929158 2.722163 19 H 4.908993 1.773156 5.512060 3.646290 1.093703 11 12 13 14 15 11 C 0.000000 12 H 2.777928 0.000000 13 H 4.676986 2.489807 0.000000 14 H 1.098942 2.517919 4.796273 0.000000 15 S 2.803275 4.838082 5.826924 3.596980 0.000000 16 O 1.538123 3.806980 5.410133 2.067767 1.619429 17 O 3.871260 5.253832 5.699089 4.575707 1.446485 18 H 1.101219 3.647172 5.518952 1.812954 3.135390 19 H 2.661897 4.920201 5.988099 3.728384 2.525602 16 17 18 19 16 O 0.000000 17 O 2.749027 0.000000 18 H 2.086434 4.413403 0.000000 19 H 2.783161 3.650283 2.198116 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7461707 0.8459730 0.7071513 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8173587045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 -0.000198 Rot= 1.000000 -0.000002 0.000009 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560044821388E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=9.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.32D-07 Max=4.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.48D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.59D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002325857 0.001900602 0.000716816 2 6 -0.000476633 0.000666857 0.002413247 3 6 -0.001621981 -0.003915852 -0.007066290 4 6 -0.003659287 -0.004368130 -0.007845144 5 6 -0.002673381 0.001034259 0.003237015 6 6 0.000538546 -0.000775805 0.002720934 7 1 -0.000928103 -0.000232314 -0.001550287 8 1 0.000004927 0.000010238 0.000079784 9 1 0.000184734 -0.000005694 0.000133716 10 6 -0.015920198 -0.000777383 -0.020713634 11 6 -0.022085016 -0.012251225 -0.016125387 12 1 -0.000154147 0.000046617 0.000238979 13 1 -0.000080945 0.000253185 0.000127161 14 1 -0.000775799 -0.000617783 -0.001051933 15 16 0.013367400 -0.006311945 0.032458817 16 8 0.024224807 0.020173527 0.010446365 17 8 0.006240047 0.005271032 0.002297696 18 1 0.001213933 0.000600103 -0.000332330 19 1 0.000275239 -0.000700289 -0.000185526 ------------------------------------------------------------------- Cartesian Forces: Max 0.032458817 RMS 0.008625891 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 = 0.000007028 at pt 29 Maximum DWI gradient std dev = 0.003440577 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 3.45509 # 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 2.573878 -1.140815 -0.213813 2 6 0 1.458704 -1.376853 0.581170 3 6 0 0.545393 -0.334817 0.846057 4 6 0 0.796985 0.952655 0.327212 5 6 0 1.946339 1.187652 -0.451301 6 6 0 2.823247 0.143624 -0.730051 7 1 0 -0.941076 -1.625750 1.761171 8 1 0 3.255830 -1.956670 -0.452227 9 1 0 1.260008 -2.375824 0.965317 10 6 0 -0.793846 -0.608606 1.389712 11 6 0 -0.348165 1.902118 0.380767 12 1 0 2.127315 2.179292 -0.863220 13 1 0 3.695266 0.310819 -1.359052 14 1 0 -0.205295 2.837489 -0.182987 15 16 0 -1.977630 -0.284149 -0.178917 16 8 0 -1.516535 1.276323 -0.326513 17 8 0 -1.746515 -1.351575 -1.129606 18 1 0 -0.719491 2.119261 1.396692 19 1 0 -1.139207 0.088042 2.161303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389722 0.000000 3 C 2.426460 1.410723 0.000000 4 C 2.798692 2.434949 1.410704 0.000000 5 C 2.423213 2.807217 2.442068 1.407949 0.000000 6 C 1.406581 2.427577 2.810986 2.424475 1.391641 7 H 4.060866 2.685758 2.171067 3.424218 4.598633 8 H 1.089734 2.152617 3.415028 3.888139 3.406102 9 H 2.154496 1.088574 2.165781 3.420577 3.895666 10 C 3.767772 2.513548 1.471082 2.469248 3.758255 11 C 4.260435 3.749211 2.453328 1.488528 2.543137 12 H 3.412368 3.896083 3.427076 2.165997 1.088935 13 H 2.162480 3.408064 3.898852 3.414011 2.156755 14 H 4.853005 4.594944 3.418478 2.194873 2.724607 15 S 4.631558 3.685122 2.723745 3.079666 4.199753 16 O 4.752551 4.088432 2.867445 2.425797 3.466256 17 O 4.421413 3.633293 3.192160 3.728430 4.532652 18 H 4.905925 4.199097 2.815249 2.191906 3.374851 19 H 4.575835 3.375186 2.178660 2.803620 4.189921 6 7 8 9 10 6 C 0.000000 7 H 4.848402 0.000000 8 H 2.162302 4.756329 0.000000 9 H 3.415495 2.457797 2.483632 0.000000 10 C 4.259414 1.092813 4.648644 2.742533 0.000000 11 C 3.792634 3.834438 5.345363 4.607462 2.742323 12 H 2.155458 5.548045 4.306813 4.984461 4.623987 13 H 1.088123 5.914538 2.481318 4.307113 5.343517 14 H 4.090020 4.923579 5.919109 5.535734 3.833451 15 S 4.851306 2.576486 5.501012 4.020781 1.991786 16 O 4.503284 3.620995 5.765720 4.766151 2.649653 17 O 4.824727 3.013386 5.084136 3.804861 2.794019 18 H 4.580084 3.769225 5.986225 4.930546 2.728889 19 H 4.905514 1.771001 5.507063 3.641051 1.095420 11 12 13 14 15 11 C 0.000000 12 H 2.784301 0.000000 13 H 4.680656 2.489078 0.000000 14 H 1.101431 2.517342 4.793910 0.000000 15 S 2.783553 4.836051 5.824814 3.589682 0.000000 16 O 1.502315 3.792236 5.400112 2.043817 1.633850 17 O 3.850081 5.248289 5.694662 4.562862 1.447972 18 H 1.103239 3.635259 5.509506 1.809872 3.137170 19 H 2.662128 4.918458 5.984535 3.731937 2.513585 16 17 18 19 16 O 0.000000 17 O 2.757481 0.000000 18 H 2.077320 4.414030 0.000000 19 H 2.782735 3.642994 2.210575 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7536347 0.8489392 0.7082345 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1460212650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.598955016969E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=9.79D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.18D-06 Max=8.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.90D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002053040 0.001545857 0.001224012 2 6 -0.000177400 0.000140394 0.001961033 3 6 -0.002575297 -0.003901404 -0.006992212 4 6 -0.003934390 -0.003955504 -0.007439836 5 6 -0.002106183 0.000821072 0.002550359 6 6 0.000517645 -0.000146651 0.002715273 7 1 -0.000853423 -0.000299787 -0.001457977 8 1 0.000068369 0.000045222 0.000133498 9 1 0.000212161 -0.000020542 0.000172859 10 6 -0.013185367 -0.001473867 -0.018152026 11 6 -0.013675092 -0.007548644 -0.011723946 12 1 -0.000108079 0.000066453 0.000261224 13 1 -0.000034531 0.000239776 0.000180998 14 1 -0.000369293 -0.000371798 -0.000830030 15 16 0.011205812 -0.005383056 0.030156322 16 8 0.015533224 0.014569299 0.005557242 17 8 0.006364842 0.005900134 0.002364378 18 1 0.000937239 0.000467732 -0.000384305 19 1 0.000126722 -0.000694686 -0.000296868 ------------------------------------------------------------------- Cartesian Forces: Max 0.030156322 RMS 0.006896182 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005826 at pt 33 Maximum DWI gradient std dev = 0.004458604 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26525 NET REACTION COORDINATE UP TO THIS POINT = 3.72034 # 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 2.575898 -1.139356 -0.212264 2 6 0 1.458630 -1.376970 0.582934 3 6 0 0.542356 -0.338819 0.838746 4 6 0 0.792920 0.948679 0.319767 5 6 0 1.944460 1.188364 -0.449047 6 6 0 2.823819 0.143739 -0.727225 7 1 0 -0.950797 -1.629878 1.743938 8 1 0 3.257185 -1.955844 -0.450094 9 1 0 1.262760 -2.376187 0.967705 10 6 0 -0.806056 -0.610600 1.372388 11 6 0 -0.358477 1.896592 0.370540 12 1 0 2.126328 2.180231 -0.859862 13 1 0 3.695274 0.313665 -1.356393 14 1 0 -0.207662 2.834040 -0.191889 15 16 0 -1.973813 -0.286046 -0.167677 16 8 0 -1.507575 1.285659 -0.323918 17 8 0 -1.741455 -1.346733 -1.127784 18 1 0 -0.709831 2.124692 1.392824 19 1 0 -1.138419 0.079765 2.157884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391793 0.000000 3 C 2.425031 1.408104 0.000000 4 C 2.796776 2.433325 1.410594 0.000000 5 C 2.423440 2.807482 2.440614 1.405192 0.000000 6 C 1.404628 2.427511 2.808950 2.422534 1.393520 7 H 4.062625 2.686491 2.171569 3.423124 4.597193 8 H 1.089664 2.153380 3.412650 3.886071 3.407242 9 H 2.155554 1.088508 2.164829 3.419841 3.895886 10 C 3.772044 2.517809 1.475416 2.469026 3.757557 11 C 4.262300 3.750093 2.455154 1.492258 2.544961 12 H 3.411914 3.896301 3.426347 2.164768 1.088874 13 H 2.161782 3.409078 3.896827 3.411218 2.157249 14 H 4.851443 4.594505 3.419323 2.194890 2.721398 15 S 4.629254 3.679021 2.710494 3.068706 4.195940 16 O 4.750570 4.087828 2.862329 2.412501 3.455671 17 O 4.418226 3.628776 3.177880 3.713136 4.524751 18 H 4.901666 4.197592 2.818485 2.189228 3.363697 19 H 4.571653 3.368561 2.177232 2.804240 4.186792 6 7 8 9 10 6 C 0.000000 7 H 4.847689 0.000000 8 H 2.161679 4.756800 0.000000 9 H 3.414633 2.461574 2.482857 0.000000 10 C 4.260680 1.094499 4.651994 2.749739 0.000000 11 C 3.795338 3.830543 5.346749 4.608868 2.736794 12 H 2.156708 5.546658 4.307420 4.984647 4.622830 13 H 1.088191 5.913999 2.482735 4.307419 5.344387 14 H 4.088298 4.922016 5.917333 5.536539 3.830219 15 S 4.849235 2.550827 5.498302 4.016613 1.959794 16 O 4.497511 3.617511 5.764217 4.769922 2.639201 17 O 4.819095 2.992005 5.081013 3.804755 2.769065 18 H 4.572249 3.778644 5.982001 4.932520 2.737061 19 H 4.901763 1.769020 5.501508 3.635091 1.097302 11 12 13 14 15 11 C 0.000000 12 H 2.787220 0.000000 13 H 4.681971 2.488413 0.000000 14 H 1.103575 2.514193 4.789704 0.000000 15 S 2.768193 4.834542 5.823336 3.585360 0.000000 16 O 1.475105 3.780575 5.392625 2.026003 1.646829 17 O 3.831026 5.241279 5.689218 4.550525 1.449432 18 H 1.104782 3.622358 5.499360 1.807391 3.137590 19 H 2.665291 4.917045 5.980755 3.738151 2.497986 16 17 18 19 16 O 0.000000 17 O 2.762315 0.000000 18 H 2.070646 4.412312 0.000000 19 H 2.783846 3.632377 2.225025 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7616509 0.8520078 0.7091989 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4713230080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 0.000039 -0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.628551036555E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-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=6.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.14D-08 Max=3.09D-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 0.001787843 0.001218123 0.001699150 2 6 0.000026914 -0.000342989 0.001391685 3 6 -0.003158560 -0.003705150 -0.006825234 4 6 -0.003755091 -0.003536773 -0.006684089 5 6 -0.001477598 0.000531692 0.001757935 6 6 0.000582665 0.000343804 0.002629110 7 1 -0.000689421 -0.000370401 -0.001269860 8 1 0.000142888 0.000084109 0.000205354 9 1 0.000222406 -0.000029717 0.000201537 10 6 -0.009890635 -0.002220934 -0.014506177 11 6 -0.006223279 -0.003128265 -0.007677827 12 1 -0.000054636 0.000077858 0.000273354 13 1 0.000030850 0.000212394 0.000241696 14 1 -0.000030229 -0.000163129 -0.000619014 15 16 0.007958252 -0.004215913 0.026421617 16 8 0.007426030 0.009251714 0.001204839 17 8 0.006388709 0.006317357 0.002226773 18 1 0.000668755 0.000364209 -0.000366092 19 1 0.000044137 -0.000687991 -0.000304759 ------------------------------------------------------------------- Cartesian Forces: Max 0.026421617 RMS 0.005291711 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 = 0.000003850 at pt 33 Maximum DWI gradient std dev = 0.004966324 at pt 36 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 = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 3.98494 # 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 2.578299 -1.137830 -0.209606 2 6 0 1.458738 -1.377736 0.584429 3 6 0 0.537853 -0.343772 0.829363 4 6 0 0.787992 0.944019 0.311050 5 6 0 1.942816 1.188891 -0.447144 6 6 0 2.824770 0.144403 -0.723620 7 1 0 -0.960328 -1.636417 1.724773 8 1 0 3.260267 -1.954134 -0.445928 9 1 0 1.266409 -2.376810 0.971144 10 6 0 -0.817561 -0.614276 1.354957 11 6 0 -0.363730 1.894354 0.361651 12 1 0 2.125898 2.181556 -0.855382 13 1 0 3.696490 0.316910 -1.351830 14 1 0 -0.206388 2.832341 -0.200834 15 16 0 -1.970653 -0.287898 -0.154949 16 8 0 -1.502870 1.293278 -0.324163 17 8 0 -1.734739 -1.339975 -1.125635 18 1 0 -0.700884 2.130426 1.387798 19 1 0 -1.137910 0.068857 2.154234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393363 0.000000 3 C 2.423511 1.406095 0.000000 4 C 2.794705 2.432114 1.410540 0.000000 5 C 2.423612 2.808211 2.439764 1.403011 0.000000 6 C 1.403239 2.427744 2.807145 2.420411 1.394717 7 H 4.063531 2.686853 2.171920 3.422555 4.596503 8 H 1.089624 2.153921 3.410450 3.883870 3.407974 9 H 2.156454 1.088434 2.164287 3.419431 3.896574 10 C 3.775425 2.521532 1.478705 2.468973 3.757481 11 C 4.263333 3.752011 2.457806 1.494042 2.544009 12 H 3.411747 3.897014 3.426009 2.163806 1.088835 13 H 2.161318 3.410052 3.895008 3.408489 2.157354 14 H 4.849414 4.595000 3.420949 2.194670 2.716740 15 S 4.627995 3.673574 2.695291 3.056942 4.193033 16 O 4.751773 4.090351 2.859214 2.402817 3.449460 17 O 4.413872 3.622712 3.158973 3.693896 4.514413 18 H 4.897574 4.197209 2.822760 2.187167 3.353006 19 H 4.566623 3.361473 2.175713 2.805768 4.184797 6 7 8 9 10 6 C 0.000000 7 H 4.846949 0.000000 8 H 2.161164 4.756712 0.000000 9 H 3.414268 2.464649 2.482381 0.000000 10 C 4.261766 1.096320 4.654792 2.756223 0.000000 11 C 3.795612 3.831497 5.347560 4.612122 2.736027 12 H 2.157725 5.546072 4.307944 4.985341 4.622362 13 H 1.088256 5.913283 2.483664 4.307856 5.345134 14 H 4.084879 4.924041 5.915075 5.538765 3.830560 15 S 4.848335 2.524404 5.497593 4.013752 1.927682 16 O 4.495325 3.616020 5.766106 4.776638 2.632082 17 O 4.811872 2.968571 5.078314 3.805049 2.742479 18 H 4.564275 3.790774 5.978034 4.935485 2.747378 19 H 4.898018 1.767465 5.495207 3.627911 1.099154 11 12 13 14 15 11 C 0.000000 12 H 2.786020 0.000000 13 H 4.680783 2.487996 0.000000 14 H 1.104973 2.508289 4.783790 0.000000 15 S 2.758858 4.834309 5.823644 3.584777 0.000000 16 O 1.459203 3.773486 5.389132 2.016133 1.657579 17 O 3.814782 5.232470 5.682841 4.538649 1.450777 18 H 1.105613 3.609040 5.489198 1.805813 3.136984 19 H 2.673041 4.916679 5.977076 3.748456 2.480536 16 17 18 19 16 O 0.000000 17 O 2.762271 0.000000 18 H 2.067561 4.407934 0.000000 19 H 2.788342 3.619192 2.242428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7697827 0.8548917 0.7098975 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7597602962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.650637869733E-01 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.05D-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=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001629998 0.000943037 0.002039331 2 6 0.000107552 -0.000697021 0.000752870 3 6 -0.003160304 -0.003339337 -0.006416725 4 6 -0.003229882 -0.003033334 -0.005714707 5 6 -0.000902468 0.000223741 0.001004867 6 6 0.000771525 0.000574219 0.002472957 7 1 -0.000451375 -0.000424586 -0.001001157 8 1 0.000216153 0.000115085 0.000285705 9 1 0.000207390 -0.000033969 0.000198308 10 6 -0.006410019 -0.002869122 -0.010090172 11 6 -0.001840514 -0.000439448 -0.005145367 12 1 -0.000005133 0.000072247 0.000258876 13 1 0.000106192 0.000174133 0.000297813 14 1 0.000147199 -0.000050264 -0.000473345 15 16 0.003971170 -0.002806650 0.021498959 16 8 0.002092853 0.005541254 -0.001279228 17 8 0.006240703 0.006428813 0.001832317 18 1 0.000449527 0.000295902 -0.000326352 19 1 0.000059432 -0.000674701 -0.000194952 ------------------------------------------------------------------- Cartesian Forces: Max 0.021498959 RMS 0.004023263 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 = 0.000002009 at pt 33 Maximum DWI gradient std dev = 0.004005005 at pt 35 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 = 0.26441 NET REACTION COORDINATE UP TO THIS POINT = 4.24936 # 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 2.581337 -1.136290 -0.205671 2 6 0 1.458970 -1.379249 0.585216 3 6 0 0.532436 -0.349484 0.818131 4 6 0 0.782585 0.938880 0.301366 5 6 0 1.941571 1.189050 -0.445882 6 6 0 2.826473 0.145460 -0.719182 7 1 0 -0.967388 -1.645795 1.705840 8 1 0 3.265780 -1.951426 -0.438816 9 1 0 1.270604 -2.377759 0.975097 10 6 0 -0.826582 -0.620039 1.340200 11 6 0 -0.365430 1.894524 0.353247 12 1 0 2.126232 2.182988 -0.850226 13 1 0 3.699686 0.320336 -1.344758 14 1 0 -0.202664 2.831653 -0.210505 15 16 0 -1.969256 -0.289310 -0.141765 16 8 0 -1.502010 1.299353 -0.326560 17 8 0 -1.726271 -1.331118 -1.123508 18 1 0 -0.692955 2.136571 1.381442 19 1 0 -1.135960 0.054971 2.152669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394359 0.000000 3 C 2.421824 1.404682 0.000000 4 C 2.792656 2.431417 1.410497 0.000000 5 C 2.423677 2.809311 2.439360 1.401504 0.000000 6 C 1.402380 2.428221 2.805514 2.418370 1.395287 7 H 4.062870 2.685900 2.172077 3.422791 4.596553 8 H 1.089617 2.154203 3.408417 3.881752 3.408251 9 H 2.157192 1.088353 2.164124 3.419382 3.897629 10 C 3.777585 2.523916 1.480772 2.469580 3.758399 11 C 4.263996 3.754974 2.461270 1.494618 2.541368 12 H 3.411771 3.898111 3.425933 2.163182 1.088810 13 H 2.161015 3.410894 3.893356 3.406142 2.157223 14 H 4.847191 4.596291 3.423170 2.194383 2.711326 15 S 4.629185 3.670041 2.680202 3.045889 4.191968 16 O 4.756122 4.095564 2.857963 2.396582 3.447413 17 O 4.408613 3.614943 3.136132 3.671173 4.501498 18 H 4.894030 4.198302 2.828315 2.185919 3.343297 19 H 4.560610 3.353737 2.174423 2.808813 4.184471 6 7 8 9 10 6 C 0.000000 7 H 4.845896 0.000000 8 H 2.160677 4.755278 0.000000 9 H 3.414373 2.465434 2.482264 0.000000 10 C 4.262846 1.098041 4.656707 2.760629 0.000000 11 C 3.794413 3.837411 5.348306 4.616894 2.740395 12 H 2.158479 5.546489 4.308272 4.986414 4.623207 13 H 1.088314 5.912140 2.483930 4.308350 5.346065 14 H 4.080448 4.929982 5.912704 5.542034 3.835119 15 S 4.849892 2.501487 5.500588 4.013190 1.900344 16 O 4.496820 3.618062 5.771654 4.785693 2.630277 17 O 4.803253 2.946207 5.076825 3.805372 2.717523 18 H 4.556700 3.806158 5.974666 4.939621 2.760155 19 H 4.894547 1.766544 5.487871 3.618895 1.100662 11 12 13 14 15 11 C 0.000000 12 H 2.782074 0.000000 13 H 4.678296 2.487930 0.000000 14 H 1.105675 2.500753 4.777194 0.000000 15 S 2.754346 4.836031 5.827157 3.586917 0.000000 16 O 1.451958 3.770833 5.390069 2.012389 1.666228 17 O 3.799665 5.221628 5.676025 4.525882 1.451973 18 H 1.105913 3.595874 5.479614 1.804942 3.135920 19 H 2.686185 4.918102 5.973766 3.763720 2.465225 16 17 18 19 16 O 0.000000 17 O 2.757679 0.000000 18 H 2.067069 4.400838 0.000000 19 H 2.798045 3.605973 2.263648 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7775594 0.8571972 0.7102145 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9861997560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000217 -0.000118 -0.000150 Rot= 1.000000 -0.000039 0.000073 -0.000016 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.667384979917E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=6.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.84D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001641243 0.000707837 0.002173753 2 6 0.000130889 -0.000873051 0.000137136 3 6 -0.002625670 -0.002851237 -0.005639715 4 6 -0.002605212 -0.002489710 -0.004781521 5 6 -0.000494318 -0.000048921 0.000424029 6 6 0.001047451 0.000567282 0.002306396 7 1 -0.000210198 -0.000432910 -0.000718605 8 1 0.000270133 0.000128172 0.000349483 9 1 0.000168604 -0.000037544 0.000149688 10 6 -0.003414437 -0.003191634 -0.005872397 11 6 -0.000361443 0.000373620 -0.004049902 12 1 0.000024329 0.000047639 0.000209054 13 1 0.000171316 0.000138111 0.000337808 14 1 0.000167572 -0.000030566 -0.000412357 15 16 0.000229288 -0.001339925 0.016365315 16 8 -0.000430959 0.003438418 -0.001909105 17 8 0.005841753 0.006293402 0.001264950 18 1 0.000303165 0.000245195 -0.000302075 19 1 0.000146495 -0.000644180 -0.000031933 ------------------------------------------------------------------- Cartesian Forces: Max 0.016365315 RMS 0.003061711 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 = 0.000001028 at pt 33 Maximum DWI gradient std dev = 0.003715738 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26459 NET REACTION COORDINATE UP TO THIS POINT = 4.51395 # 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 2.585423 -1.134840 -0.200550 2 6 0 1.459353 -1.381420 0.584906 3 6 0 0.527074 -0.355584 0.805991 4 6 0 0.777063 0.933507 0.290979 5 6 0 1.940729 1.188669 -0.445419 6 6 0 2.829336 0.146651 -0.713848 7 1 0 -0.970565 -1.657523 1.689023 8 1 0 3.274040 -1.947949 -0.428483 9 1 0 1.274706 -2.379169 0.978275 10 6 0 -0.832092 -0.627622 1.330047 11 6 0 -0.365958 1.895321 0.344208 12 1 0 2.127119 2.184001 -0.845458 13 1 0 3.705357 0.323886 -1.334900 14 1 0 -0.198586 2.830592 -0.222010 15 16 0 -1.970323 -0.289911 -0.129126 16 8 0 -1.503947 1.304238 -0.329778 17 8 0 -1.716385 -1.320151 -1.121846 18 1 0 -0.685907 2.142980 1.373548 19 1 0 -1.130945 0.038537 2.154934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394911 0.000000 3 C 2.420159 1.403696 0.000000 4 C 2.791027 2.431214 1.410493 0.000000 5 C 2.423692 2.810453 2.439091 1.400539 0.000000 6 C 1.401852 2.428707 2.804026 2.416743 1.395520 7 H 4.060632 2.683246 2.172029 3.423765 4.596986 8 H 1.089629 2.154298 3.406666 3.880117 3.408281 9 H 2.157768 1.088273 2.164147 3.419627 3.898712 10 C 3.778811 2.524712 1.481881 2.471066 3.760283 11 C 4.264891 3.758554 2.465223 1.494797 2.538440 12 H 3.411841 3.899241 3.425919 2.162840 1.088788 13 H 2.160760 3.411489 3.891860 3.404413 2.157066 14 H 4.845186 4.597926 3.425652 2.194078 2.706011 15 S 4.633987 3.669321 2.667536 3.036671 4.193157 16 O 4.763271 4.102506 2.858326 2.392862 3.448554 17 O 4.403258 3.605838 3.111277 3.645865 4.486225 18 H 4.891165 4.200654 2.834831 2.185191 3.334452 19 H 4.553736 3.345282 2.173478 2.813503 4.185669 6 7 8 9 10 6 C 0.000000 7 H 4.844386 0.000000 8 H 2.160219 4.752352 0.000000 9 H 3.414663 2.463165 2.482388 0.000000 10 C 4.264160 1.099424 4.657898 2.762293 0.000000 11 C 3.793051 3.846658 5.349520 4.622238 2.748527 12 H 2.158987 5.547661 4.308400 4.987497 4.625470 13 H 1.088361 5.910527 2.483720 4.308753 5.347500 14 H 4.075998 4.938742 5.910687 5.545529 3.843105 15 S 4.854813 2.485065 5.508362 4.015166 1.881171 16 O 4.501650 3.623822 5.780625 4.795770 2.634102 17 O 4.793907 2.927636 5.077324 3.805083 2.696915 18 H 4.549669 3.824183 5.971951 4.944702 2.774797 19 H 4.891363 1.766185 5.479422 3.607906 1.101598 11 12 13 14 15 11 C 0.000000 12 H 2.777423 0.000000 13 H 4.675940 2.488054 0.000000 14 H 1.106051 2.493125 4.771045 0.000000 15 S 2.751957 4.839669 5.834722 3.589598 0.000000 16 O 1.448673 3.771544 5.395202 2.011302 1.673045 17 O 3.783150 5.208453 5.669527 4.510219 1.453056 18 H 1.106003 3.583125 5.470648 1.804466 3.134759 19 H 2.703994 4.921418 5.970778 3.783482 2.455476 16 17 18 19 16 O 0.000000 17 O 2.749531 0.000000 18 H 2.067365 4.391144 0.000000 19 H 2.813348 3.595283 2.288516 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7849635 0.8586013 0.7101070 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1459542928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 -0.000174 -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) = -0.680460973663E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.76D-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=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001764989 0.000500577 0.002126273 2 6 0.000189707 -0.000896944 -0.000351610 3 6 -0.001876732 -0.002335109 -0.004581577 4 6 -0.002039694 -0.002034465 -0.004013608 5 6 -0.000253998 -0.000278118 0.000019418 6 6 0.001327875 0.000465012 0.002177912 7 1 -0.000042949 -0.000385424 -0.000491610 8 1 0.000293865 0.000125122 0.000374840 9 1 0.000120617 -0.000045285 0.000070455 10 6 -0.001406318 -0.003058835 -0.002848268 11 6 -0.000181478 0.000241947 -0.003578771 12 1 0.000027935 0.000013807 0.000134276 13 1 0.000212704 0.000115124 0.000358738 14 1 0.000114341 -0.000058592 -0.000396513 15 16 -0.002306651 -0.000181894 0.012121704 16 8 -0.001564426 0.002156193 -0.001615654 17 8 0.005173955 0.006042298 0.000694617 18 1 0.000217671 0.000197579 -0.000287431 19 1 0.000228587 -0.000582994 0.000086811 ------------------------------------------------------------------- Cartesian Forces: Max 0.012121704 RMS 0.002405399 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 = 0.000000383 at pt 33 Maximum DWI gradient std dev = 0.003716546 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26462 NET REACTION COORDINATE UP TO THIS POINT = 4.77857 # 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 2.590774 -1.133598 -0.194611 2 6 0 1.460041 -1.383993 0.583427 3 6 0 0.522616 -0.361622 0.794302 4 6 0 0.771797 0.928073 0.280293 5 6 0 1.940219 1.187623 -0.445821 6 6 0 2.833555 0.147809 -0.707666 7 1 0 -0.970415 -1.669966 1.675124 8 1 0 3.284588 -1.944164 -0.415781 9 1 0 1.278162 -2.381160 0.979381 10 6 0 -0.834432 -0.635908 1.324292 11 6 0 -0.366617 1.895501 0.334286 12 1 0 2.127979 2.184092 -0.842326 13 1 0 3.713424 0.327646 -1.322563 14 1 0 -0.195631 2.828175 -0.235675 15 16 0 -1.973592 -0.289673 -0.117603 16 8 0 -1.508105 1.307915 -0.332691 17 8 0 -1.706007 -1.307423 -1.120981 18 1 0 -0.679476 2.149212 1.364389 19 1 0 -1.122986 0.021278 2.160471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395206 0.000000 3 C 2.418919 1.403023 0.000000 4 C 2.790107 2.431300 1.410535 0.000000 5 C 2.423715 2.811251 2.438784 1.399935 0.000000 6 C 1.401488 2.428966 2.802832 2.415724 1.395645 7 H 4.057791 2.679683 2.171809 3.425006 4.597393 8 H 1.089638 2.154340 3.405470 3.879224 3.408272 9 H 2.158152 1.088210 2.164171 3.419963 3.899453 10 C 3.779789 2.524504 1.482465 2.473043 3.762613 11 C 4.266302 3.762157 2.469201 1.494931 2.535971 12 H 3.411859 3.900019 3.425844 2.162658 1.088770 13 H 2.160521 3.411780 3.890689 3.403355 2.156963 14 H 4.843695 4.599406 3.428052 2.193748 2.701375 15 S 4.642368 3.671350 2.658534 3.029586 4.196195 16 O 4.772929 4.110417 2.860296 2.391230 3.452276 17 O 4.398943 3.596489 3.087007 3.619465 4.469459 18 H 4.888952 4.203685 2.841534 2.184637 3.326307 19 H 4.546665 3.336747 2.172795 2.819140 4.187642 6 7 8 9 10 6 C 0.000000 7 H 4.842745 0.000000 8 H 2.159855 4.748908 0.000000 9 H 3.414829 2.458853 2.482577 0.000000 10 C 4.265817 1.100387 4.658940 2.761870 0.000000 11 C 3.792254 3.856809 5.351348 4.627231 2.758078 12 H 2.159264 5.548997 4.308385 4.988219 4.628447 13 H 1.088397 5.908886 2.483400 4.308953 5.349511 14 H 4.072236 4.948204 5.909279 5.548477 3.852458 15 S 4.862945 2.474963 5.520391 4.018905 1.869926 16 O 4.509597 3.631557 5.792480 4.805631 2.641567 17 O 4.784993 2.913887 5.080235 3.803906 2.681406 18 H 4.543172 3.842827 5.969802 4.950237 2.789715 19 H 4.888398 1.766110 5.470534 3.596136 1.101976 11 12 13 14 15 11 C 0.000000 12 H 2.773213 0.000000 13 H 4.674403 2.488102 0.000000 14 H 1.106333 2.486370 4.765992 0.000000 15 S 2.749829 4.844340 5.845953 3.591110 0.000000 16 O 1.446759 3.774721 5.404177 2.010769 1.677865 17 O 3.764371 5.193051 5.664302 4.490899 1.454023 18 H 1.106056 3.571080 5.462177 1.804245 3.133560 19 H 2.723923 4.925782 5.967935 3.805282 2.451498 16 17 18 19 16 O 0.000000 17 O 2.738714 0.000000 18 H 2.067483 4.379401 0.000000 19 H 2.831891 3.587936 2.314854 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7923205 0.8589831 0.7096034 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2489156423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.691177556862E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-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 0.001878625 0.000343885 0.001985069 2 6 0.000291924 -0.000836812 -0.000639006 3 6 -0.001219414 -0.001890997 -0.003538711 4 6 -0.001581308 -0.001718635 -0.003410713 5 6 -0.000121355 -0.000458629 -0.000257732 6 6 0.001545598 0.000373441 0.002082512 7 1 0.000031916 -0.000307353 -0.000339111 8 1 0.000290470 0.000113498 0.000364064 9 1 0.000081539 -0.000055757 -0.000004659 10 6 -0.000372439 -0.002592127 -0.001250288 11 6 -0.000277479 -0.000088564 -0.003258685 12 1 0.000015140 -0.000016511 0.000056767 13 1 0.000231236 0.000103855 0.000364201 14 1 0.000055970 -0.000093460 -0.000386189 15 16 -0.003433947 0.000420905 0.009203428 16 8 -0.002175872 0.001303659 -0.001052491 17 8 0.004329714 0.005732595 0.000227006 18 1 0.000172046 0.000155884 -0.000271893 19 1 0.000257636 -0.000488878 0.000126431 ------------------------------------------------------------------- Cartesian Forces: Max 0.009203428 RMS 0.001995043 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 = 0.000000080 at pt 32 Maximum DWI gradient std dev = 0.003865682 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26502 NET REACTION COORDINATE UP TO THIS POINT = 5.04359 # 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 2.597276 -1.132568 -0.188185 2 6 0 1.461167 -1.386731 0.581091 3 6 0 0.519323 -0.367371 0.783785 4 6 0 0.767001 0.922614 0.269602 5 6 0 1.939956 1.185915 -0.447056 6 6 0 2.839063 0.148910 -0.700749 7 1 0 -0.968573 -1.681522 1.663913 8 1 0 3.296592 -1.940406 -0.401850 9 1 0 1.280928 -2.383720 0.978145 10 6 0 -0.834777 -0.643774 1.321232 11 6 0 -0.367673 1.894710 0.323719 12 1 0 2.128338 2.183088 -0.841479 13 1 0 3.723449 0.331700 -1.308296 14 1 0 -0.194115 2.824202 -0.251134 15 16 0 -1.978195 -0.288949 -0.107138 16 8 0 -1.514134 1.310484 -0.334612 17 8 0 -1.696105 -1.293440 -1.121045 18 1 0 -0.673243 2.155073 1.354434 19 1 0 -1.113430 0.005128 2.167252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395395 0.000000 3 C 2.418293 1.402587 0.000000 4 C 2.789848 2.431454 1.410600 0.000000 5 C 2.423726 2.811554 2.438415 1.399554 0.000000 6 C 1.401202 2.428972 2.802067 2.415293 1.395755 7 H 4.055477 2.676386 2.171509 3.426054 4.597600 8 H 1.089632 2.154417 3.404907 3.878990 3.408282 9 H 2.158351 1.088175 2.164135 3.420234 3.899720 10 C 3.781038 2.524115 1.482847 2.474913 3.764805 11 C 4.268182 3.765469 2.472940 1.495120 2.534095 12 H 3.411784 3.900312 3.425676 2.162530 1.088766 13 H 2.160323 3.411849 3.889978 3.402871 2.156911 14 H 4.842711 4.600491 3.430189 2.193387 2.697523 15 S 4.653299 3.675323 2.652827 3.024222 4.200318 16 O 4.784730 4.118969 2.863732 2.391463 3.458164 17 O 4.396501 3.588083 3.064980 3.593284 4.452235 18 H 4.887182 4.206916 2.847908 2.184060 3.318651 19 H 4.540019 3.328923 2.172238 2.824691 4.189515 6 7 8 9 10 6 C 0.000000 7 H 4.841508 0.000000 8 H 2.159610 4.746159 0.000000 9 H 3.414775 2.454305 2.482702 0.000000 10 C 4.267770 1.101023 4.660308 2.760676 0.000000 11 C 3.792164 3.866088 5.353634 4.631536 2.767150 12 H 2.159355 5.550051 4.308282 4.988474 4.631256 13 H 1.088423 5.907805 2.483208 4.308971 5.351953 14 H 4.069338 4.956687 5.908404 5.550616 3.861301 15 S 4.873404 2.468850 5.535119 4.023406 1.863746 16 O 4.520358 3.639209 5.806539 4.814858 2.649995 17 O 4.777527 2.904463 5.085551 3.802373 2.669957 18 H 4.537043 3.860371 5.968004 4.955908 2.803702 19 H 4.885520 1.766103 5.462021 3.585181 1.102030 11 12 13 14 15 11 C 0.000000 12 H 2.769643 0.000000 13 H 4.673730 2.487958 0.000000 14 H 1.106587 2.480589 4.762086 0.000000 15 S 2.747323 4.849107 5.859755 3.591015 0.000000 16 O 1.445369 3.779677 5.416490 2.010165 1.680858 17 O 3.743845 5.175980 5.661069 4.468523 1.454849 18 H 1.106135 3.559730 5.453964 1.804203 3.132465 19 H 2.743226 4.930014 5.965022 3.826345 2.450949 16 17 18 19 16 O 0.000000 17 O 2.726172 0.000000 18 H 2.067197 4.366519 0.000000 19 H 2.850235 3.583111 2.340236 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7999858 0.8584739 0.7087772 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3129338640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000477 -0.000236 -0.000030 Rot= 1.000000 0.000016 0.000076 -0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700349560950E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-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=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.56D-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 0.001910641 0.000248052 0.001831267 2 6 0.000392721 -0.000747757 -0.000735146 3 6 -0.000750267 -0.001551972 -0.002727155 4 6 -0.001227557 -0.001498005 -0.002944756 5 6 -0.000040958 -0.000576779 -0.000442516 6 6 0.001666389 0.000315911 0.001991946 7 1 0.000050731 -0.000230817 -0.000237643 8 1 0.000272254 0.000099527 0.000336596 9 1 0.000058286 -0.000061883 -0.000052663 10 6 0.000069012 -0.002035190 -0.000583064 11 6 -0.000343397 -0.000334673 -0.002966409 12 1 0.000000043 -0.000038178 -0.000006024 13 1 0.000233441 0.000097204 0.000358938 14 1 0.000015826 -0.000118273 -0.000369928 15 16 -0.003639250 0.000548676 0.007289336 16 8 -0.002504511 0.000782195 -0.000464616 17 8 0.003439772 0.005356938 -0.000139126 18 1 0.000151402 0.000126404 -0.000254823 19 1 0.000245421 -0.000381381 0.000115787 ------------------------------------------------------------------- Cartesian Forces: Max 0.007289336 RMS 0.001713505 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 = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004234145 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26539 NET REACTION COORDINATE UP TO THIS POINT = 5.30898 # 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 2.604673 -1.131672 -0.181388 2 6 0 1.462773 -1.389498 0.578337 3 6 0 0.517048 -0.372818 0.774378 4 6 0 0.762708 0.917128 0.258948 5 6 0 1.939898 1.183654 -0.449032 6 6 0 2.845639 0.149984 -0.693216 7 1 0 -0.966178 -1.691445 1.654976 8 1 0 3.309426 -1.936773 -0.387285 9 1 0 1.283306 -2.386683 0.975211 10 6 0 -0.834066 -0.650705 1.319392 11 6 0 -0.368984 1.893107 0.312740 12 1 0 2.128115 2.181099 -0.842883 13 1 0 3.734959 0.336034 -1.292547 14 1 0 -0.193739 2.818900 -0.267998 15 16 0 -1.983402 -0.288144 -0.097487 16 8 0 -1.521678 1.312275 -0.335165 17 8 0 -1.687313 -1.278652 -1.122079 18 1 0 -0.666688 2.160763 1.344015 19 1 0 -1.103364 -0.008823 2.173685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395561 0.000000 3 C 2.418165 1.402308 0.000000 4 C 2.790037 2.431589 1.410665 0.000000 5 C 2.423694 2.811449 2.437999 1.399302 0.000000 6 C 1.400955 2.428821 2.801694 2.415311 1.395875 7 H 4.054202 2.673972 2.171219 3.426747 4.597643 8 H 1.089615 2.154545 3.404819 3.879193 3.408297 9 H 2.158422 1.088162 2.164056 3.420412 3.899601 10 C 3.782670 2.523974 1.483162 2.476354 3.766573 11 C 4.270373 3.768471 2.476404 1.495378 2.532697 12 H 3.411617 3.900219 3.425428 2.162404 1.088779 13 H 2.160181 3.411817 3.889678 3.402804 2.156901 14 H 4.842069 4.601188 3.432030 2.192989 2.694292 15 S 4.665727 3.680468 2.649447 3.020074 4.205004 16 O 4.798259 4.128076 2.868279 2.393226 3.465835 17 O 4.396322 3.581445 3.045701 3.568093 4.435380 18 H 4.885569 4.210133 2.853901 2.183386 3.311200 19 H 4.533949 3.322117 2.171702 2.829458 4.190715 6 7 8 9 10 6 C 0.000000 7 H 4.840952 0.000000 8 H 2.159456 4.744661 0.000000 9 H 3.414559 2.450636 2.482736 0.000000 10 C 4.269886 1.101458 4.662107 2.759591 0.000000 11 C 3.792655 3.873919 5.356185 4.635249 2.775000 12 H 2.159321 5.550725 4.308124 4.988366 4.633472 13 H 1.088440 5.907559 2.483190 4.308888 5.354611 14 H 4.067154 4.963638 5.907862 5.552056 3.868848 15 S 4.885334 2.464776 5.551215 4.028142 1.860099 16 O 4.533495 3.645761 5.822250 4.823620 2.657755 17 O 4.772063 2.898701 5.093177 3.801439 2.661415 18 H 4.531002 3.876326 5.966296 4.961629 2.816554 19 H 4.882517 1.766096 5.454198 3.575857 1.101976 11 12 13 14 15 11 C 0.000000 12 H 2.766570 0.000000 13 H 4.673732 2.487651 0.000000 14 H 1.106825 2.475538 4.759095 0.000000 15 S 2.744538 4.853592 5.875152 3.589665 0.000000 16 O 1.444247 3.785977 5.431561 2.009441 1.682564 17 O 3.722466 5.158034 5.660150 4.444114 1.455529 18 H 1.106252 3.548782 5.445694 1.804275 3.131902 19 H 2.760393 4.933346 5.961800 3.845160 2.451675 16 17 18 19 16 O 0.000000 17 O 2.712852 0.000000 18 H 2.066540 4.353490 0.000000 19 H 2.866115 3.579878 2.363503 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8080501 0.8572769 0.7076898 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3507641523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.708375665785E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.49D-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 0.001863400 0.000197417 0.001701239 2 6 0.000466968 -0.000651571 -0.000701589 3 6 -0.000442929 -0.001296095 -0.002168866 4 6 -0.000959137 -0.001323079 -0.002590745 5 6 0.000019633 -0.000631654 -0.000557302 6 6 0.001688347 0.000279512 0.001887311 7 1 0.000049702 -0.000169426 -0.000165567 8 1 0.000248957 0.000087204 0.000307994 9 1 0.000047650 -0.000060636 -0.000071763 10 6 0.000242665 -0.001545448 -0.000343576 11 6 -0.000342579 -0.000455121 -0.002686823 12 1 -0.000009362 -0.000051605 -0.000048327 13 1 0.000224221 0.000090471 0.000345819 14 1 -0.000007628 -0.000131911 -0.000349261 15 16 -0.003422179 0.000418496 0.005938924 16 8 -0.002625412 0.000499933 0.000078867 17 8 0.002593856 0.004917002 -0.000425970 18 1 0.000145825 0.000109114 -0.000238330 19 1 0.000218002 -0.000282604 0.000087964 ------------------------------------------------------------------- Cartesian Forces: Max 0.005938924 RMS 0.001492593 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 = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004564448 at pt 36 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 = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 5.57453 # 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 2.612719 -1.130823 -0.174196 2 6 0 1.464842 -1.392201 0.575548 3 6 0 0.515551 -0.377990 0.765734 4 6 0 0.758880 0.911635 0.248241 5 6 0 1.940052 1.180993 -0.451642 6 6 0 2.853011 0.151046 -0.685195 7 1 0 -0.963648 -1.699658 1.647974 8 1 0 3.322762 -1.933226 -0.372188 9 1 0 1.285628 -2.389796 0.971495 10 6 0 -0.832781 -0.656653 1.317967 11 6 0 -0.370329 1.890991 0.301505 12 1 0 2.127509 2.178345 -0.846159 13 1 0 3.747505 0.340546 -1.275696 14 1 0 -0.194143 2.812576 -0.286031 15 16 0 -1.988793 -0.287533 -0.088505 16 8 0 -1.530379 1.313617 -0.334121 17 8 0 -1.680000 -1.263441 -1.124082 18 1 0 -0.659342 2.166622 1.333314 19 1 0 -1.093303 -0.020310 2.179035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395728 0.000000 3 C 2.418334 1.402123 0.000000 4 C 2.790485 2.431702 1.410723 0.000000 5 C 2.423623 2.811097 2.437547 1.399128 0.000000 6 C 1.400732 2.428600 2.801570 2.415613 1.396005 7 H 4.053921 2.672488 2.170987 3.427128 4.597610 8 H 1.089593 2.154711 3.405005 3.879647 3.408307 9 H 2.158423 1.088158 2.163960 3.420528 3.899247 10 C 3.784555 2.524141 1.483446 2.477342 3.767899 11 C 4.272731 3.771247 2.479630 1.495690 2.531638 12 H 3.411387 3.899895 3.425121 2.162270 1.088805 13 H 2.160086 3.411754 3.889635 3.403000 2.156919 14 H 4.841630 4.601598 3.433597 2.192550 2.691521 15 S 4.678930 3.686306 2.647573 3.016804 4.210019 16 O 4.813120 4.137668 2.873507 2.396131 3.474953 17 O 4.398557 3.577060 3.029170 3.544343 4.419526 18 H 4.883862 4.213263 2.859645 2.182596 3.303692 19 H 4.528304 3.316227 2.171121 2.833208 4.191042 6 7 8 9 10 6 C 0.000000 7 H 4.841041 0.000000 8 H 2.159359 4.744357 0.000000 9 H 3.414263 2.448093 2.482711 0.000000 10 C 4.272013 1.101768 4.664204 2.758892 0.000000 11 C 3.793535 3.880434 5.358864 4.638558 2.781644 12 H 2.159214 5.551114 4.307934 4.988040 4.635081 13 H 1.088449 5.908066 2.483299 4.308767 5.357286 14 H 4.065492 4.969183 5.907511 5.552997 3.875077 15 S 4.898107 2.461784 5.567890 4.032982 1.857627 16 O 4.548509 3.650988 5.839214 4.832163 2.664208 17 O 4.768814 2.896160 5.103096 3.801983 2.655104 18 H 4.524770 3.890981 5.964448 4.967370 2.828638 19 H 4.879198 1.766082 5.446983 3.568183 1.101927 11 12 13 14 15 11 C 0.000000 12 H 2.763856 0.000000 13 H 4.674185 2.487246 0.000000 14 H 1.107050 2.471045 4.756781 0.000000 15 S 2.741805 4.857832 5.891436 3.587543 0.000000 16 O 1.443293 3.793427 5.448807 2.008661 1.683494 17 O 3.701077 5.140064 5.661588 4.418599 1.456080 18 H 1.106405 3.537906 5.437075 1.804424 3.132393 19 H 2.775047 4.935536 5.958088 3.861384 2.452560 16 17 18 19 16 O 0.000000 17 O 2.699565 0.000000 18 H 2.065590 4.341183 0.000000 19 H 2.878602 3.577733 2.384583 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8163918 0.8555589 0.7063797 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3680519538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 -0.000202 -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) = -0.715468588850E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.70D-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 0.001766130 0.000173141 0.001599562 2 6 0.000513530 -0.000553023 -0.000597929 3 6 -0.000248616 -0.001093295 -0.001796175 4 6 -0.000754339 -0.001169380 -0.002318695 5 6 0.000073060 -0.000638024 -0.000620401 6 6 0.001633082 0.000250773 0.001762355 7 1 0.000045328 -0.000124468 -0.000114048 8 1 0.000225136 0.000077980 0.000284196 9 1 0.000044264 -0.000053849 -0.000070188 10 6 0.000309416 -0.001172205 -0.000273334 11 6 -0.000296426 -0.000481530 -0.002423380 12 1 -0.000011885 -0.000058571 -0.000072683 13 1 0.000207467 0.000082281 0.000326279 14 1 -0.000020969 -0.000137811 -0.000326768 15 16 -0.003058334 0.000205471 0.004888939 16 8 -0.002601449 0.000360220 0.000556813 17 8 0.001837700 0.004436009 -0.000639722 18 1 0.000147956 0.000100048 -0.000224094 19 1 0.000188950 -0.000203766 0.000059273 ------------------------------------------------------------------- Cartesian Forces: Max 0.004888939 RMS 0.001307216 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 = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005037439 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 5.84015 # 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 2.621227 -1.129958 -0.166548 2 6 0 1.467342 -1.394757 0.573012 3 6 0 0.514624 -0.382897 0.757537 4 6 0 0.755468 0.906180 0.237391 5 6 0 1.940448 1.178068 -0.454786 6 6 0 2.860917 0.152087 -0.676835 7 1 0 -0.961034 -1.706421 1.642521 8 1 0 3.336438 -1.929692 -0.356450 9 1 0 1.288142 -2.392812 0.967802 10 6 0 -0.831142 -0.661787 1.316555 11 6 0 -0.371526 1.888629 0.290110 12 1 0 2.126791 2.175042 -0.850874 13 1 0 3.760684 0.345095 -1.258125 14 1 0 -0.195077 2.805482 -0.305104 15 16 0 -1.994150 -0.287237 -0.080160 16 8 0 -1.539929 1.314747 -0.331331 17 8 0 -1.674370 -1.248136 -1.126997 18 1 0 -0.650877 2.172945 1.322418 19 1 0 -1.083465 -0.029582 2.183090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395893 0.000000 3 C 2.418638 1.401992 0.000000 4 C 2.791072 2.431814 1.410772 0.000000 5 C 2.423535 2.810627 2.437070 1.399003 0.000000 6 C 1.400529 2.428352 2.801557 2.416068 1.396140 7 H 4.054335 2.671703 2.170825 3.427310 4.597561 8 H 1.089570 2.154895 3.405315 3.880235 3.408318 9 H 2.158395 1.088157 2.163863 3.420613 3.898775 10 C 3.786506 2.524506 1.483701 2.477993 3.768876 11 C 4.275158 3.773870 2.482656 1.496029 2.530809 12 H 3.411127 3.899460 3.424780 2.162142 1.088837 13 H 2.160019 3.411680 3.889700 3.403337 2.156955 14 H 4.841327 4.601818 3.434915 2.192073 2.689116 15 S 4.692478 3.692582 2.646665 3.014213 4.215273 16 O 4.828971 4.147641 2.879031 2.399838 3.485247 17 O 4.403247 3.575175 3.015261 3.522321 4.405138 18 H 4.881890 4.216273 2.865276 2.181692 3.295936 19 H 4.522872 3.310993 2.170466 2.836031 4.190568 6 7 8 9 10 6 C 0.000000 7 H 4.841567 0.000000 8 H 2.159298 4.744892 0.000000 9 H 3.413937 2.446461 2.482668 0.000000 10 C 4.274026 1.101992 4.666396 2.758521 0.000000 11 C 3.794635 3.885990 5.361587 4.641606 2.787375 12 H 2.159069 5.551345 4.307730 4.987605 4.636239 13 H 1.088453 5.909068 2.483477 4.308637 5.359818 14 H 4.064208 4.973651 5.907292 5.553602 3.880246 15 S 4.911283 2.459480 5.584726 4.037959 1.855718 16 O 4.564932 3.654951 5.857130 4.840633 2.669194 17 O 4.767819 2.896394 5.115315 3.804595 2.650619 18 H 4.518138 3.904887 5.962290 4.973096 2.840464 19 H 4.875482 1.766067 5.440149 3.561784 1.101923 11 12 13 14 15 11 C 0.000000 12 H 2.761424 0.000000 13 H 4.674900 2.486798 0.000000 14 H 1.107264 2.467061 4.754976 0.000000 15 S 2.739416 4.861992 5.908093 3.584993 0.000000 16 O 1.442462 3.801956 5.467693 2.007886 1.683970 17 O 3.680338 5.122813 5.665279 4.392680 1.456522 18 H 1.106586 3.526845 5.427900 1.804629 3.134342 19 H 2.787430 4.936704 5.953833 3.875298 2.453168 16 17 18 19 16 O 0.000000 17 O 2.686918 0.000000 18 H 2.064413 4.330238 0.000000 19 H 2.887541 3.576411 2.403958 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8248347 0.8534413 0.7048726 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3669571385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721771908159E-01 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001645198 0.000163110 0.001518176 2 6 0.000539841 -0.000454281 -0.000464402 3 6 -0.000126063 -0.000924616 -0.001537459 4 6 -0.000595130 -0.001029110 -0.002097855 5 6 0.000120481 -0.000615056 -0.000647544 6 6 0.001529219 0.000223710 0.001619441 7 1 0.000041992 -0.000093306 -0.000079719 8 1 0.000202382 0.000071633 0.000265334 9 1 0.000044265 -0.000044302 -0.000057048 10 6 0.000331749 -0.000909804 -0.000270972 11 6 -0.000230647 -0.000453912 -0.002180533 12 1 -0.000009734 -0.000061020 -0.000084537 13 1 0.000186687 0.000073010 0.000301622 14 1 -0.000029110 -0.000139503 -0.000303794 15 16 -0.002670903 0.000007475 0.004020680 16 8 -0.002485798 0.000295573 0.000959101 17 8 0.001190797 0.003942036 -0.000782456 18 1 0.000152550 0.000095170 -0.000213002 19 1 0.000162226 -0.000146805 0.000034966 ------------------------------------------------------------------- Cartesian Forces: Max 0.004020680 RMS 0.001148812 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005798727 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 6.10579 # 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 2.630066 -1.129025 -0.158394 2 6 0 1.470252 -1.397088 0.570935 3 6 0 0.514122 -0.387529 0.749591 4 6 0 0.752438 0.900812 0.226365 5 6 0 1.941105 1.174982 -0.458380 6 6 0 2.869137 0.153088 -0.668299 7 1 0 -0.958287 -1.712115 1.638127 8 1 0 3.350361 -1.926100 -0.339949 9 1 0 1.291011 -2.395530 0.964723 10 6 0 -0.829261 -0.666345 1.314925 11 6 0 -0.372452 1.886214 0.278627 12 1 0 2.126172 2.171355 -0.856664 13 1 0 3.774139 0.349553 -1.240227 14 1 0 -0.196396 2.797789 -0.325127 15 16 0 -1.999370 -0.287265 -0.072470 16 8 0 -1.550066 1.315808 -0.326729 17 8 0 -1.670508 -1.233017 -1.130712 18 1 0 -0.641127 2.179930 1.311353 19 1 0 -1.073975 -0.037138 2.185875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396047 0.000000 3 C 2.418981 1.401896 0.000000 4 C 2.791731 2.431939 1.410808 0.000000 5 C 2.423450 2.810113 2.436578 1.398919 0.000000 6 C 1.400347 2.428091 2.801566 2.416594 1.396273 7 H 4.055090 2.671318 2.170717 3.427395 4.597515 8 H 1.089549 2.155081 3.405665 3.880895 3.408334 9 H 2.158355 1.088156 2.163772 3.420687 3.898257 10 C 3.788361 2.524929 1.483920 2.478449 3.769618 11 C 4.277589 3.776384 2.485503 1.496371 2.530133 12 H 3.410865 3.898982 3.424419 2.162031 1.088870 13 H 2.159968 3.411592 3.889779 3.403742 2.156997 14 H 4.841131 4.601916 3.436001 2.191564 2.687037 15 S 4.706125 3.699182 2.646409 3.012187 4.220715 16 O 4.845518 4.157875 2.884561 2.404092 3.496489 17 O 4.410346 3.575877 3.003831 3.502221 4.392521 18 H 4.879554 4.219147 2.870892 2.180680 3.287826 19 H 4.517492 3.306144 2.169732 2.838171 4.189514 6 7 8 9 10 6 C 0.000000 7 H 4.842288 0.000000 8 H 2.159262 4.745842 0.000000 9 H 3.413605 2.445377 2.482631 0.000000 10 C 4.275838 1.102154 4.668493 2.758310 0.000000 11 C 3.795825 3.890940 5.364300 4.644477 2.792516 12 H 2.158907 5.551505 4.307525 4.987122 4.637125 13 H 1.088453 5.910267 2.483684 4.308505 5.362103 14 H 4.063213 4.977357 5.907185 5.553977 3.884651 15 S 4.924558 2.457681 5.601513 4.043162 1.854109 16 O 4.582351 3.657756 5.875740 4.849082 2.672736 17 O 4.769014 2.898839 5.129796 3.809578 2.647632 18 H 4.510994 3.918595 5.959720 4.978770 2.852488 19 H 4.871409 1.766058 5.433481 3.556176 1.101972 11 12 13 14 15 11 C 0.000000 12 H 2.759223 0.000000 13 H 4.675731 2.486338 0.000000 14 H 1.107467 2.463590 4.753569 0.000000 15 S 2.737543 4.866197 5.924745 3.582193 0.000000 16 O 1.441732 3.811498 5.487740 2.007160 1.684151 17 O 3.660709 5.106822 5.671042 4.366849 1.456871 18 H 1.106788 3.515440 5.418065 1.804883 3.137968 19 H 2.798038 4.937148 5.949111 3.887427 2.453374 16 17 18 19 16 O 0.000000 17 O 2.675333 0.000000 18 H 2.063053 4.321055 0.000000 19 H 2.893148 3.575714 2.422300 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8332259 0.8510126 0.7031896 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3486149904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000540 -0.000145 -0.000082 Rot= 1.000000 0.000128 0.000075 -0.000034 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.727398765824E-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=7.92D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001517730 0.000160923 0.001447217 2 6 0.000553445 -0.000358911 -0.000324769 3 6 -0.000046653 -0.000781808 -0.001343202 4 6 -0.000469316 -0.000901772 -0.001905178 5 6 0.000158845 -0.000577924 -0.000651078 6 6 0.001400712 0.000197606 0.001465414 7 1 0.000039803 -0.000072762 -0.000059593 8 1 0.000181191 0.000067452 0.000249651 9 1 0.000045595 -0.000034010 -0.000039079 10 6 0.000332215 -0.000735481 -0.000297815 11 6 -0.000163236 -0.000402089 -0.001960354 12 1 -0.000005646 -0.000060675 -0.000088843 13 1 0.000164695 0.000063579 0.000273506 14 1 -0.000034656 -0.000139394 -0.000280777 15 16 -0.002311668 -0.000135581 0.003286353 16 8 -0.002315670 0.000268452 0.001278958 17 8 0.000657894 0.003459599 -0.000861286 18 1 0.000156328 0.000091719 -0.000205161 19 1 0.000138394 -0.000108925 0.000016036 ------------------------------------------------------------------- Cartesian Forces: Max 0.003459599 RMS 0.001013611 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 = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006868127 at pt 72 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 6.37145 # 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 2.639140 -1.127987 -0.149723 2 6 0 1.473563 -1.399129 0.569460 3 6 0 0.513950 -0.391877 0.741809 4 6 0 0.749764 0.895567 0.215198 5 6 0 1.942016 1.171802 -0.462355 6 6 0 2.877493 0.154038 -0.659747 7 1 0 -0.955368 -1.717139 1.634259 8 1 0 3.364461 -1.922392 -0.322633 9 1 0 1.294344 -2.397811 0.962645 10 6 0 -0.827213 -0.670562 1.312924 11 6 0 -0.373042 1.883861 0.267110 12 1 0 2.125760 2.167398 -0.863275 13 1 0 3.787575 0.353827 -1.222384 14 1 0 -0.198016 2.789605 -0.346000 15 16 0 -2.004409 -0.287564 -0.065464 16 8 0 -1.560558 1.316886 -0.320342 17 8 0 -1.668414 -1.218308 -1.135083 18 1 0 -0.630078 2.187674 1.300111 19 1 0 -1.064929 -0.043556 2.187514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396178 0.000000 3 C 2.419322 1.401826 0.000000 4 C 2.792432 2.432081 1.410829 0.000000 5 C 2.423375 2.809587 2.436077 1.398874 0.000000 6 C 1.400187 2.427818 2.801556 2.417152 1.396397 7 H 4.055882 2.671073 2.170641 3.427454 4.597456 8 H 1.089527 2.155257 3.406013 3.881598 3.408359 9 H 2.158308 1.088154 2.163690 3.420758 3.897723 10 C 3.790011 2.525296 1.484102 2.478835 3.770219 11 C 4.279979 3.778809 2.488188 1.496701 2.529554 12 H 3.410612 3.898488 3.424049 2.161949 1.088903 13 H 2.159925 3.411483 3.889826 3.404177 2.157039 14 H 4.841023 4.601928 3.436867 2.191029 2.685249 15 S 4.719741 3.706075 2.646640 3.010653 4.226291 16 O 4.862507 4.168258 2.889917 2.408713 3.508453 17 O 4.419741 3.579132 2.994733 3.484151 4.381825 18 H 4.876824 4.221886 2.876559 2.179574 3.279322 19 H 4.512072 3.301457 2.168929 2.839911 4.188152 6 7 8 9 10 6 C 0.000000 7 H 4.842994 0.000000 8 H 2.159247 4.746839 0.000000 9 H 3.413276 2.444500 2.482610 0.000000 10 C 4.277411 1.102272 4.670360 2.758095 0.000000 11 C 3.797016 3.895562 5.366963 4.647221 2.797334 12 H 2.158737 5.551635 4.307326 4.986620 4.637878 13 H 1.088451 5.911414 2.483899 4.308372 5.364087 14 H 4.062439 4.980537 5.907175 5.554186 3.888531 15 S 4.937727 2.456263 5.618146 4.048694 1.852682 16 O 4.600403 3.659512 5.894807 4.857519 2.674940 17 O 4.772269 2.902847 5.146420 3.817018 2.645824 18 H 4.503307 3.932561 5.956702 4.984372 2.865055 19 H 4.867097 1.766063 5.426819 3.550914 1.102068 11 12 13 14 15 11 C 0.000000 12 H 2.757204 0.000000 13 H 4.676573 2.485886 0.000000 14 H 1.107660 2.460620 4.752473 0.000000 15 S 2.736247 4.870486 5.941121 3.579207 0.000000 16 O 1.441095 3.821922 5.508511 2.006510 1.684109 17 O 3.642469 5.092410 5.678648 4.341438 1.457142 18 H 1.107006 3.503612 5.407554 1.805182 3.143308 19 H 2.807419 4.937219 5.944083 3.898337 2.453176 16 17 18 19 16 O 0.000000 17 O 2.665078 0.000000 18 H 2.061537 4.313818 0.000000 19 H 2.895823 3.575456 2.440280 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8414520 0.8483408 0.7013520 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3140975375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.732443944902E-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=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001393110 0.000163289 0.001379261 2 6 0.000559350 -0.000270978 -0.000192501 3 6 0.000007008 -0.000662007 -0.001185034 4 6 -0.000369543 -0.000789070 -0.001727654 5 6 0.000185275 -0.000535972 -0.000639676 6 6 0.001263609 0.000173850 0.001308187 7 1 0.000038016 -0.000060008 -0.000050113 8 1 0.000161753 0.000064816 0.000235482 9 1 0.000047307 -0.000024148 -0.000020413 10 6 0.000320033 -0.000625115 -0.000335444 11 6 -0.000104137 -0.000344316 -0.001762667 12 1 -0.000001616 -0.000058827 -0.000088972 13 1 0.000143378 0.000054821 0.000243740 14 1 -0.000038740 -0.000138719 -0.000257779 15 16 -0.001999536 -0.000217055 0.002666533 16 8 -0.002114669 0.000259089 0.001513372 17 8 0.000234474 0.003007916 -0.000888461 18 1 0.000157580 0.000088110 -0.000200037 19 1 0.000117348 -0.000085676 0.000002177 ------------------------------------------------------------------- Cartesian Forces: Max 0.003007916 RMS 0.000898728 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 = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008226601 at pt 72 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 6.63712 # 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 2.648381 -1.126808 -0.140559 2 6 0 1.477274 -1.400839 0.568677 3 6 0 0.514050 -0.395951 0.734175 4 6 0 0.747419 0.890464 0.203966 5 6 0 1.943146 1.168567 -0.466653 6 6 0 2.885848 0.154937 -0.651321 7 1 0 -0.952278 -1.721854 1.630417 8 1 0 3.378679 -1.918518 -0.304527 9 1 0 1.298216 -2.399576 0.961792 10 6 0 -0.825061 -0.674648 1.310460 11 6 0 -0.373278 1.881628 0.255605 12 1 0 2.125565 2.163245 -0.870533 13 1 0 3.800754 0.357872 -1.204927 14 1 0 -0.199881 2.780996 -0.367598 15 16 0 -2.009262 -0.288045 -0.059148 16 8 0 -1.571195 1.318026 -0.312293 17 8 0 -1.668008 -1.204163 -1.139954 18 1 0 -0.617832 2.196186 1.288665 19 1 0 -1.056402 -0.049391 2.188174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396281 0.000000 3 C 2.419645 1.401781 0.000000 4 C 2.793160 2.432236 1.410832 0.000000 5 C 2.423312 2.809055 2.435574 1.398869 0.000000 6 C 1.400050 2.427533 2.801518 2.417725 1.396508 7 H 4.056499 2.670780 2.170572 3.427526 4.597359 8 H 1.089506 2.155416 3.406349 3.882328 3.408391 9 H 2.158254 1.088153 2.163617 3.420824 3.897183 10 C 3.791399 2.525538 1.484248 2.479233 3.770748 11 C 4.282296 3.781157 2.490733 1.497009 2.529018 12 H 3.410374 3.897987 3.423676 2.161899 1.088935 13 H 2.159888 3.411348 3.889832 3.404628 2.157078 14 H 4.840980 4.601870 3.437528 2.190474 2.683711 15 S 4.733264 3.713274 2.647283 3.009552 4.231939 16 O 4.879706 4.178696 2.895006 2.413567 3.520904 17 O 4.431252 3.584815 2.987799 3.468122 4.373056 18 H 4.873717 4.224505 2.882324 2.178392 3.270436 19 H 4.506578 3.296771 2.168072 2.841510 4.186743 6 7 8 9 10 6 C 0.000000 7 H 4.843540 0.000000 8 H 2.159251 4.747617 0.000000 9 H 3.412952 2.443581 2.482600 0.000000 10 C 4.278743 1.102360 4.671919 2.757763 0.000000 11 C 3.798142 3.900055 5.369547 4.649871 2.802030 12 H 2.158561 5.551743 4.307139 4.986106 4.638594 13 H 1.088446 5.912338 2.484113 4.308234 5.365765 14 H 4.061824 4.983355 5.907242 5.554269 3.892070 15 S 4.950656 2.455128 5.634585 4.054663 1.851383 16 O 4.618761 3.660334 5.914096 4.865940 2.675965 17 O 4.777397 2.907788 5.165006 3.826857 2.644896 18 H 4.495110 3.947110 5.953247 4.989901 2.878386 19 H 4.862697 1.766087 5.420068 3.545647 1.102201 11 12 13 14 15 11 C 0.000000 12 H 2.755306 0.000000 13 H 4.677343 2.485448 0.000000 14 H 1.107841 2.458100 4.751604 0.000000 15 S 2.735506 4.874829 5.957038 3.576034 0.000000 16 O 1.440542 3.833023 5.529605 2.005952 1.683879 17 O 3.625744 5.079687 5.687841 4.316645 1.457350 18 H 1.107234 3.491339 5.396416 1.805518 3.150251 19 H 2.816082 4.937242 5.938936 3.908541 2.452621 16 17 18 19 16 O 0.000000 17 O 2.656282 0.000000 18 H 2.059887 4.308531 0.000000 19 H 2.896061 3.575471 2.458470 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8494386 0.8454814 0.6993834 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2647510039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 -0.000109 -0.000099 Rot= 1.000000 0.000171 0.000076 -0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736987008618E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-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 0.001275614 0.000168543 0.001310052 2 6 0.000559673 -0.000193570 -0.000074888 3 6 0.000044703 -0.000563910 -0.001048477 4 6 -0.000291162 -0.000692017 -0.001559944 5 6 0.000198679 -0.000494065 -0.000618872 6 6 0.001127517 0.000153710 0.001154653 7 1 0.000036051 -0.000052657 -0.000047579 8 1 0.000144126 0.000063249 0.000221777 9 1 0.000048949 -0.000015295 -0.000003322 10 6 0.000300231 -0.000558199 -0.000372835 11 6 -0.000057480 -0.000290407 -0.001585928 12 1 0.000001321 -0.000056266 -0.000086874 13 1 0.000123747 0.000047238 0.000213992 14 1 -0.000041804 -0.000137883 -0.000234840 15 16 -0.001736869 -0.000246249 0.002150840 16 8 -0.001897956 0.000256371 0.001664291 17 8 -0.000089986 0.002600487 -0.000877995 18 1 0.000155666 0.000083564 -0.000196719 19 1 0.000098981 -0.000072644 -0.000007332 ------------------------------------------------------------------- Cartesian Forces: Max 0.002600487 RMS 0.000801134 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 = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009845062 at pt 72 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 6.90281 # 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 2.657740 -1.125460 -0.130949 2 6 0 1.481384 -1.402200 0.568626 3 6 0 0.514379 -0.399781 0.726711 4 6 0 0.745372 0.885497 0.192765 5 6 0 1.944439 1.165300 -0.471224 6 6 0 2.894095 0.155796 -0.643137 7 1 0 -0.949048 -1.726553 1.626202 8 1 0 3.392966 -1.914428 -0.285712 9 1 0 1.302679 -2.400796 0.962258 10 6 0 -0.822856 -0.678771 1.307488 11 6 0 -0.373174 1.879527 0.244148 12 1 0 2.125528 2.158942 -0.878322 13 1 0 3.813503 0.361684 -1.188116 14 1 0 -0.201949 2.772002 -0.389778 15 16 0 -2.013942 -0.288618 -0.053500 16 8 0 -1.581784 1.319245 -0.302782 17 8 0 -1.669161 -1.190659 -1.145184 18 1 0 -0.604568 2.205405 1.276980 19 1 0 -1.048434 -0.055114 2.188036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396354 0.000000 3 C 2.419956 1.401760 0.000000 4 C 2.793902 2.432394 1.410814 0.000000 5 C 2.423255 2.808516 2.435076 1.398904 0.000000 6 C 1.399934 2.427236 2.801463 2.418306 1.396602 7 H 4.056823 2.670331 2.170490 3.427623 4.597202 8 H 1.089486 2.155555 3.406672 3.883075 3.408426 9 H 2.158188 1.088153 2.163552 3.420881 3.896635 10 C 3.792517 2.525626 1.484364 2.479693 3.771251 11 C 4.284517 3.783438 2.493164 1.497292 2.528479 12 H 3.410149 3.897475 3.423302 2.161879 1.088966 13 H 2.159858 3.411189 3.889808 3.405090 2.157112 14 H 4.840973 4.601750 3.438005 2.189903 2.682369 15 S 4.746675 3.720807 2.648301 3.008822 4.237588 16 O 4.896905 4.189106 2.899794 2.418545 3.533598 17 O 4.444659 3.592746 2.982838 3.454056 4.366104 18 H 4.870275 4.227029 2.888224 2.177158 3.261207 19 H 4.501007 3.291976 2.167176 2.843166 4.185494 6 7 8 9 10 6 C 0.000000 7 H 4.843849 0.000000 8 H 2.159271 4.748031 0.000000 9 H 3.412633 2.442478 2.482597 0.000000 10 C 4.279855 1.102429 4.673146 2.757254 0.000000 11 C 3.799154 3.904550 5.372026 4.652454 2.806741 12 H 2.158379 5.551822 4.306963 4.985582 4.639326 13 H 1.088441 5.912952 2.484325 4.308091 5.367160 14 H 4.061306 4.985913 5.907357 5.554254 3.895391 15 S 4.963265 2.454192 5.650827 4.061162 1.850187 16 O 4.637127 3.660358 5.933386 4.874337 2.676006 17 O 4.784171 2.913130 5.185332 3.838955 2.644590 18 H 4.486467 3.962437 5.949396 4.995370 2.892586 19 H 4.858349 1.766138 5.413180 3.540125 1.102361 11 12 13 14 15 11 C 0.000000 12 H 2.753457 0.000000 13 H 4.677979 2.485028 0.000000 14 H 1.108012 2.455945 4.750876 0.000000 15 S 2.735245 4.879149 5.972383 3.572646 0.000000 16 O 1.440064 3.844541 5.550662 2.005496 1.683487 17 O 3.610522 5.068600 5.698352 4.292555 1.457506 18 H 1.107466 3.478637 5.384733 1.805884 3.158586 19 H 2.824448 4.937472 5.933848 3.918449 2.451778 16 17 18 19 16 O 0.000000 17 O 2.648942 0.000000 18 H 2.058125 4.305053 0.000000 19 H 2.894391 3.575628 2.477293 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8571462 0.8424809 0.6973102 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2022839078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.741093077745E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=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 0.001166323 0.000175356 0.001237945 2 6 0.000554985 -0.000128224 0.000024417 3 6 0.000071593 -0.000485383 -0.000926701 4 6 -0.000230551 -0.000610332 -0.001400827 5 6 0.000200231 -0.000454298 -0.000592040 6 6 0.000997623 0.000137814 0.001009851 7 1 0.000033692 -0.000048745 -0.000048894 8 1 0.000128220 0.000062402 0.000208051 9 1 0.000050235 -0.000007694 0.000011115 10 6 0.000276222 -0.000518747 -0.000403186 11 6 -0.000023942 -0.000244709 -0.001427960 12 1 0.000002874 -0.000053445 -0.000083564 13 1 0.000106192 0.000040988 0.000185556 14 1 -0.000044021 -0.000136827 -0.000212115 15 16 -0.001518081 -0.000238267 0.001730078 16 8 -0.001676160 0.000253846 0.001738690 17 8 -0.000329265 0.002244590 -0.000842841 18 1 0.000150632 0.000077846 -0.000194212 19 1 0.000083198 -0.000066169 -0.000013364 ------------------------------------------------------------------- Cartesian Forces: Max 0.002244590 RMS 0.000717649 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 = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011684638 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 7.16853 # 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 2.667179 -1.123915 -0.120954 2 6 0 1.485883 -1.403217 0.569308 3 6 0 0.514908 -0.403413 0.719447 4 6 0 0.743583 0.880644 0.181683 5 6 0 1.945826 1.162012 -0.476024 6 6 0 2.902157 0.156636 -0.635272 7 1 0 -0.945726 -1.731459 1.621333 8 1 0 3.407290 -1.910075 -0.266292 9 1 0 1.307755 -2.401481 0.964048 10 6 0 -0.820640 -0.683062 1.304008 11 6 0 -0.372769 1.877540 0.232762 12 1 0 2.125558 2.154519 -0.886560 13 1 0 3.825703 0.365294 -1.172127 14 1 0 -0.204186 2.762644 -0.412389 15 16 0 -2.018473 -0.289202 -0.048464 16 8 0 -1.592155 1.320540 -0.292060 17 8 0 -1.671715 -1.177795 -1.150657 18 1 0 -0.590507 2.215228 1.265019 19 1 0 -1.041030 -0.061087 2.187280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396399 0.000000 3 C 2.420261 1.401764 0.000000 4 C 2.794650 2.432547 1.410774 0.000000 5 C 2.423198 2.807965 2.434591 1.398977 0.000000 6 C 1.399839 2.426930 2.801406 2.418893 1.396678 7 H 4.056816 2.669685 2.170382 3.427746 4.596973 8 H 1.089466 2.155676 3.406991 3.883830 3.408458 9 H 2.158109 1.088154 2.163496 3.420926 3.896078 10 C 3.793382 2.525560 1.484454 2.480238 3.771756 11 C 4.286622 3.785659 2.495512 1.497548 2.527892 12 H 3.409932 3.896950 3.422932 2.161887 1.088996 13 H 2.159836 3.411010 3.889772 3.405563 2.157142 14 H 4.840972 4.601571 3.438323 2.189317 2.681161 15 S 4.759971 3.728697 2.649670 3.008398 4.243170 16 O 4.913915 4.199419 2.904285 2.423554 3.546305 17 O 4.459729 3.602709 2.979644 3.441796 4.360783 18 H 4.866550 4.229485 2.894282 2.175896 3.251688 19 H 4.495371 3.287009 2.166256 2.845017 4.184551 6 7 8 9 10 6 C 0.000000 7 H 4.843901 0.000000 8 H 2.159306 4.748029 0.000000 9 H 3.412317 2.441133 2.482592 0.000000 10 C 4.280784 1.102488 4.674055 2.756556 0.000000 11 C 3.800017 3.909129 5.374377 4.654993 2.811555 12 H 2.158190 5.551859 4.306797 4.985046 4.640101 13 H 1.088435 5.913234 2.484535 4.307941 5.368315 14 H 4.060827 4.988273 5.907488 5.554163 3.898579 15 S 4.975511 2.453388 5.666884 4.068254 1.849084 16 O 4.655245 3.659732 5.952478 4.882696 2.675274 17 O 4.792351 2.918481 5.207170 3.853131 2.644706 18 H 4.477455 3.978627 5.945201 5.000798 2.907673 19 H 4.854166 1.766216 5.406137 3.534194 1.102539 11 12 13 14 15 11 C 0.000000 12 H 2.751588 0.000000 13 H 4.678437 2.484626 0.000000 14 H 1.108173 2.454050 4.750210 0.000000 15 S 2.735362 4.883357 5.987101 3.569011 0.000000 16 O 1.439650 3.856209 5.571374 2.005144 1.682960 17 O 3.596690 5.058987 5.709920 4.269161 1.457624 18 H 1.107699 3.465543 5.372602 1.806269 3.168043 19 H 2.832842 4.938085 5.928955 3.928364 2.450711 16 17 18 19 16 O 0.000000 17 O 2.642952 0.000000 18 H 2.056274 4.303150 0.000000 19 H 2.891325 3.575839 2.497028 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8645645 0.8393789 0.6951601 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1286778690 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 -0.000099 -0.000124 Rot= 1.000000 0.000198 0.000075 -0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.744813861048E-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 0.001064801 0.000182619 0.001162684 2 6 0.000544953 -0.000074958 0.000104306 3 6 0.000090626 -0.000423509 -0.000816574 4 6 -0.000184275 -0.000542177 -0.001250795 5 6 0.000192399 -0.000417284 -0.000561092 6 6 0.000876642 0.000125777 0.000876951 7 1 0.000030984 -0.000046732 -0.000051807 8 1 0.000113833 0.000061970 0.000194157 9 1 0.000050951 -0.000001367 0.000022517 10 6 0.000250524 -0.000495046 -0.000423060 11 6 -0.000002237 -0.000208233 -0.001286430 12 1 0.000003204 -0.000050580 -0.000079540 13 1 0.000090736 0.000035977 0.000159308 14 1 -0.000045489 -0.000135350 -0.000189855 15 16 -0.001334882 -0.000208290 0.001393377 16 8 -0.001457489 0.000248092 0.001747485 17 8 -0.000498057 0.001941588 -0.000793130 18 1 0.000142932 0.000071050 -0.000191695 19 1 0.000069844 -0.000063546 -0.000016808 ------------------------------------------------------------------- Cartesian Forces: Max 0.001941588 RMS 0.000645252 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 = 0.000000029 at pt 73 Maximum DWI gradient std dev = 0.013698086 at pt 72 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 7.43427 # 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 2.676667 -1.122154 -0.110636 2 6 0 1.490753 -1.403909 0.570696 3 6 0 0.515612 -0.406896 0.712413 4 6 0 0.742010 0.875876 0.170790 5 6 0 1.947243 1.158710 -0.481015 6 6 0 2.909983 0.157481 -0.627773 7 1 0 -0.942361 -1.736726 1.615643 8 1 0 3.421624 -1.905421 -0.246377 9 1 0 1.313446 -2.401663 0.967100 10 6 0 -0.818440 -0.687609 1.300053 11 6 0 -0.372110 1.875635 0.221454 12 1 0 2.125562 2.149995 -0.895181 13 1 0 3.837293 0.368746 -1.157059 14 1 0 -0.206571 2.752935 -0.435299 15 16 0 -2.022876 -0.289738 -0.043962 16 8 0 -1.602174 1.321888 -0.280391 17 8 0 -1.675502 -1.165511 -1.156291 18 1 0 -0.575871 2.225533 1.252746 19 1 0 -1.034164 -0.067571 2.186072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396420 0.000000 3 C 2.420571 1.401792 0.000000 4 C 2.795393 2.432686 1.410715 0.000000 5 C 2.423134 2.807400 2.434124 1.399083 0.000000 6 C 1.399762 2.426619 2.801363 2.419484 1.396734 7 H 4.056488 2.668844 2.170244 3.427885 4.596666 8 H 1.089446 2.155779 3.407310 3.884581 3.408482 9 H 2.158015 1.088158 2.163447 3.420952 3.895509 10 C 3.794027 2.525356 1.484525 2.480872 3.772280 11 C 4.288597 3.787828 2.497807 1.497781 2.527221 12 H 3.409720 3.896410 3.422571 2.161918 1.089026 13 H 2.159823 3.410819 3.889744 3.406045 2.157166 14 H 4.840948 4.601335 3.438506 2.188721 2.680030 15 S 4.773161 3.736947 2.651368 3.008217 4.248631 16 O 4.930582 4.209575 2.908500 2.428516 3.558826 17 O 4.476231 3.614483 2.978008 3.431147 4.356866 18 H 4.862594 4.231900 2.900513 2.174629 3.241935 19 H 4.489686 3.281836 2.165321 2.847147 4.184006 6 7 8 9 10 6 C 0.000000 7 H 4.843707 0.000000 8 H 2.159352 4.747624 0.000000 9 H 3.412004 2.439552 2.482579 0.000000 10 C 4.281569 1.102543 4.674682 2.755681 0.000000 11 C 3.800708 3.913835 5.376585 4.657507 2.816524 12 H 2.157994 5.551846 4.306637 4.984498 4.640927 13 H 1.088429 5.913203 2.484744 4.307786 5.369276 14 H 4.060337 4.990472 5.907602 5.554013 3.901689 15 S 4.987378 2.452667 5.682779 4.075969 1.848065 16 O 4.672909 3.658609 5.971199 4.891003 2.673971 17 O 4.801699 2.923593 5.230305 3.869195 2.645103 18 H 4.468151 3.995686 5.940716 5.006202 2.923606 19 H 4.850224 1.766323 5.398939 3.527769 1.102730 11 12 13 14 15 11 C 0.000000 12 H 2.749639 0.000000 13 H 4.678684 2.484241 0.000000 14 H 1.108324 2.452319 4.749540 0.000000 15 S 2.735747 4.887372 6.001180 3.565104 0.000000 16 O 1.439285 3.867783 5.591496 2.004894 1.682328 17 O 3.584073 5.050628 5.722311 4.246388 1.457712 18 H 1.107930 3.452106 5.360115 1.806663 3.178342 19 H 2.841494 4.939189 5.924355 3.938495 2.449482 16 17 18 19 16 O 0.000000 17 O 2.638131 0.000000 18 H 2.054356 4.302537 0.000000 19 H 2.887330 3.576056 2.517827 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8717047 0.8362081 0.6929593 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0460074335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000580 -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) = -0.748189601800E-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 0.000969912 0.000189138 0.001084783 2 6 0.000529352 -0.000032807 0.000165228 3 6 0.000103593 -0.000374683 -0.000716643 4 6 -0.000149161 -0.000485028 -0.001110601 5 6 0.000178384 -0.000382971 -0.000527159 6 6 0.000765776 0.000116832 0.000757517 7 1 0.000028093 -0.000045496 -0.000054894 8 1 0.000100708 0.000061680 0.000180107 9 1 0.000050943 0.000003771 0.000030916 10 6 0.000224901 -0.000478964 -0.000431566 11 6 0.000009773 -0.000180141 -0.001159151 12 1 0.000002683 -0.000047764 -0.000075030 13 1 0.000077231 0.000031984 0.000135729 14 1 -0.000046307 -0.000133290 -0.000168336 15 16 -0.001179196 -0.000168732 0.001128231 16 8 -0.001248364 0.000237953 0.001703885 17 8 -0.000610217 0.001687980 -0.000735904 18 1 0.000133212 0.000063447 -0.000188648 19 1 0.000058683 -0.000062911 -0.000018464 ------------------------------------------------------------------- Cartesian Forces: Max 0.001703885 RMS 0.000581378 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 = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015849499 at pt 72 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 7.70004 # 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 2.686180 -1.120164 -0.100053 2 6 0 1.495969 -1.404303 0.572742 3 6 0 0.516468 -0.410279 0.705631 4 6 0 0.740615 0.871162 0.160138 5 6 0 1.948638 1.155394 -0.486160 6 6 0 2.917547 0.158352 -0.620655 7 1 0 -0.938992 -1.742449 1.609051 8 1 0 3.435945 -1.900434 -0.226074 9 1 0 1.319726 -2.401388 0.971315 10 6 0 -0.816275 -0.692470 1.295669 11 6 0 -0.371252 1.873772 0.210222 12 1 0 2.125458 2.145384 -0.904131 13 1 0 3.848248 0.372087 -1.142939 14 1 0 -0.209088 2.742880 -0.458399 15 16 0 -2.027174 -0.290187 -0.039905 16 8 0 -1.611741 1.323263 -0.268029 17 8 0 -1.680363 -1.153711 -1.162030 18 1 0 -0.560867 2.236201 1.240125 19 1 0 -1.027794 -0.074731 2.184550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396421 0.000000 3 C 2.420890 1.401843 0.000000 4 C 2.796123 2.432805 1.410636 0.000000 5 C 2.423058 2.806819 2.433682 1.399218 0.000000 6 C 1.399700 2.426309 2.801349 2.420077 1.396770 7 H 4.055878 2.667829 2.170072 3.428030 4.596283 8 H 1.089427 2.155867 3.407636 3.885320 3.408492 9 H 2.157906 1.088164 2.163406 3.420959 3.894928 10 C 3.794490 2.525035 1.484582 2.481589 3.772833 11 C 4.290432 3.789948 2.500073 1.497993 2.526441 12 H 3.409509 3.895855 3.422221 2.161967 1.089057 13 H 2.159821 3.410621 3.889738 3.406533 2.157185 14 H 4.840878 4.601043 3.438577 2.188116 2.678930 15 S 4.786249 3.745547 2.653368 3.008222 4.253931 16 O 4.946784 4.219522 2.912466 2.433372 3.571003 17 O 4.493953 3.627852 2.977737 3.421896 4.354127 18 H 4.858454 4.234294 2.906922 2.173375 3.232000 19 H 4.483965 3.276440 2.164380 2.849601 4.183903 6 7 8 9 10 6 C 0.000000 7 H 4.843297 0.000000 8 H 2.159406 4.746864 0.000000 9 H 3.411696 2.437768 2.482554 0.000000 10 C 4.282246 1.102598 4.675068 2.754652 0.000000 11 C 3.801213 3.918687 5.378637 4.660006 2.821674 12 H 2.157790 5.551774 4.306482 4.983938 4.641803 13 H 1.088424 5.912899 2.484952 4.307627 5.370090 14 H 4.059798 4.992524 5.907674 5.553814 3.904749 15 S 4.998872 2.451991 5.698528 4.084296 1.847123 16 O 4.689969 3.657132 5.989417 4.899234 2.672284 17 O 4.812003 2.928333 5.254543 3.886952 2.645690 18 H 4.458624 4.013570 5.935992 5.011599 2.940312 19 H 4.846568 1.766456 5.391592 3.520812 1.102928 11 12 13 14 15 11 C 0.000000 12 H 2.747566 0.000000 13 H 4.678705 2.483871 0.000000 14 H 1.108468 2.450671 4.748814 0.000000 15 S 2.736304 4.891140 6.014638 3.560909 0.000000 16 O 1.438957 3.879068 5.610854 2.004741 1.681620 17 O 3.572464 5.043294 5.735326 4.224118 1.457778 18 H 1.108156 3.438376 5.347356 1.807057 3.189227 19 H 2.850558 4.940836 5.920102 3.948974 2.448138 16 17 18 19 16 O 0.000000 17 O 2.634264 0.000000 18 H 2.052394 4.302921 0.000000 19 H 2.882798 3.576260 2.539758 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8785915 0.8329949 0.6907310 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9562553514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.751251613759E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.35D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000880533 0.000193918 0.001004976 2 6 0.000508138 -0.000000290 0.000208627 3 6 0.000111757 -0.000335459 -0.000626150 4 6 -0.000122364 -0.000436182 -0.000980844 5 6 0.000161204 -0.000350990 -0.000490880 6 6 0.000665418 0.000109955 0.000651931 7 1 0.000025196 -0.000044287 -0.000057362 8 1 0.000088600 0.000061295 0.000165973 9 1 0.000050125 0.000007848 0.000036560 10 6 0.000200429 -0.000465144 -0.000429482 11 6 0.000014402 -0.000158733 -0.001044251 12 1 0.000001718 -0.000045022 -0.000070136 13 1 0.000065479 0.000028753 0.000114992 14 1 -0.000046592 -0.000130607 -0.000147795 15 16 -0.001044343 -0.000128291 0.000921470 16 8 -0.001053523 0.000223764 0.001621690 17 8 -0.000677767 0.001477154 -0.000675467 18 1 0.000122166 0.000055371 -0.000184867 19 1 0.000049423 -0.000063055 -0.000018985 ------------------------------------------------------------------- Cartesian Forces: Max 0.001621690 RMS 0.000524050 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 = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018129478 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 7.96582 # 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 2.695696 -1.117938 -0.089260 2 6 0 1.501493 -1.404427 0.575385 3 6 0 0.517460 -0.413602 0.699108 4 6 0 0.739364 0.866476 0.149756 5 6 0 1.949976 1.152069 -0.491423 6 6 0 2.924838 0.159268 -0.613912 7 1 0 -0.935644 -1.748676 1.601542 8 1 0 3.450231 -1.895100 -0.205479 9 1 0 1.326552 -2.400702 0.976570 10 6 0 -0.814154 -0.697676 1.290910 11 6 0 -0.370242 1.871914 0.199049 12 1 0 2.125197 2.140696 -0.913354 13 1 0 3.858579 0.375361 -1.129749 14 1 0 -0.211732 2.732479 -0.481617 15 16 0 -2.031382 -0.290531 -0.036203 16 8 0 -1.620791 1.324635 -0.255192 17 8 0 -1.686154 -1.142286 -1.167837 18 1 0 -0.545666 2.247134 1.227123 19 1 0 -1.021867 -0.082666 2.182826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396405 0.000000 3 C 2.421224 1.401915 0.000000 4 C 2.796831 2.432900 1.410542 0.000000 5 C 2.422966 2.806223 2.433268 1.399377 0.000000 6 C 1.399651 2.426001 2.801370 2.420667 1.396787 7 H 4.055030 2.666673 2.169867 3.428171 4.595827 8 H 1.089409 2.155942 3.407971 3.886038 3.408485 9 H 2.157783 1.088171 2.163373 3.420945 3.894334 10 C 3.794803 2.524618 1.484629 2.482382 3.773418 11 C 4.292122 3.792022 2.502330 1.498186 2.525537 12 H 3.409296 3.895285 3.421884 2.162030 1.089088 13 H 2.159828 3.410422 3.889763 3.407027 2.157198 14 H 4.840743 4.600694 3.438554 2.187506 2.677830 15 S 4.799238 3.754466 2.655640 3.008368 4.259053 16 O 4.962434 4.229219 2.916208 2.438078 3.582730 17 O 4.512707 3.642613 2.978654 3.413841 4.352360 18 H 4.854174 4.236688 2.913512 2.172151 3.221924 19 H 4.478218 3.270820 2.163437 2.852399 4.184259 6 7 8 9 10 6 C 0.000000 7 H 4.842707 0.000000 8 H 2.159464 4.745805 0.000000 9 H 3.411392 2.435828 2.482516 0.000000 10 C 4.282845 1.102657 4.675252 2.753494 0.000000 11 C 3.801528 3.923690 5.380525 4.662499 2.827015 12 H 2.157579 5.551636 4.306327 4.983366 4.642728 13 H 1.088419 5.912365 2.485159 4.307466 5.370794 14 H 4.059186 4.994432 5.907683 5.553573 3.907778 15 S 5.010009 2.451334 5.714138 4.093196 1.846251 16 O 4.706325 3.655425 6.007031 4.907362 2.670363 17 O 4.823082 2.932650 5.279707 3.906212 2.646413 18 H 4.448932 4.032217 5.931075 5.017007 2.957712 19 H 4.843217 1.766611 5.384104 3.513320 1.103130 11 12 13 14 15 11 C 0.000000 12 H 2.745341 0.000000 13 H 4.678494 2.483516 0.000000 14 H 1.108604 2.449049 4.748001 0.000000 15 S 2.736951 4.894630 6.027512 3.556418 0.000000 16 O 1.438653 3.889930 5.629340 2.004679 1.680864 17 O 3.561657 5.036777 5.748806 4.202216 1.457829 18 H 1.108378 3.424395 5.334394 1.807447 3.200483 19 H 2.860135 4.943043 5.916223 3.959875 2.446716 16 17 18 19 16 O 0.000000 17 O 2.631139 0.000000 18 H 2.050404 4.304035 0.000000 19 H 2.878044 3.576453 2.562831 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8852556 0.8297604 0.6884938 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8611899301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.754024795705E-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=7.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000795661 0.000196085 0.000924147 2 6 0.000481747 0.000024124 0.000236372 3 6 0.000115968 -0.000302748 -0.000544638 4 6 -0.000101669 -0.000393345 -0.000861713 5 6 0.000143464 -0.000320954 -0.000452749 6 6 0.000575400 0.000104378 0.000559748 7 1 0.000022426 -0.000042663 -0.000058841 8 1 0.000077319 0.000060623 0.000151853 9 1 0.000048483 0.000011003 0.000039796 10 6 0.000177663 -0.000450289 -0.000418451 11 6 0.000013760 -0.000142103 -0.000940231 12 1 0.000000660 -0.000042336 -0.000064905 13 1 0.000055283 0.000026055 0.000097058 14 1 -0.000046476 -0.000127394 -0.000128387 15 16 -0.000925286 -0.000092168 0.000760480 16 8 -0.000876033 0.000206662 0.001513878 17 8 -0.000710557 0.001301163 -0.000614145 18 1 0.000110430 0.000047136 -0.000180401 19 1 0.000041756 -0.000063229 -0.000018870 ------------------------------------------------------------------- Cartesian Forces: Max 0.001513878 RMS 0.000471854 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 = 0.000000041 at pt 73 Maximum DWI gradient std dev = 0.020567688 at pt 72 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 8.23162 # 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 2.705190 -1.115481 -0.078307 2 6 0 1.507286 -1.404311 0.578555 3 6 0 0.518568 -0.416891 0.692847 4 6 0 0.738232 0.861800 0.139661 5 6 0 1.951237 1.148737 -0.496765 6 6 0 2.931860 0.160243 -0.607519 7 1 0 -0.932331 -1.755420 1.593140 8 1 0 3.464452 -1.889417 -0.184686 9 1 0 1.333862 -2.399652 0.982731 10 6 0 -0.812079 -0.703235 1.285829 11 6 0 -0.369124 1.870031 0.187910 12 1 0 2.124754 2.135944 -0.922790 13 1 0 3.868320 0.378603 -1.117430 14 1 0 -0.214504 2.721721 -0.504918 15 16 0 -2.035513 -0.290768 -0.032777 16 8 0 -1.629291 1.325975 -0.242056 17 8 0 -1.692744 -1.131134 -1.173686 18 1 0 -0.530402 2.258260 1.213701 19 1 0 -1.016330 -0.091417 2.180985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396376 0.000000 3 C 2.421575 1.402007 0.000000 4 C 2.797513 2.432968 1.410432 0.000000 5 C 2.422857 2.805613 2.432881 1.399555 0.000000 6 C 1.399613 2.425699 2.801431 2.421253 1.396785 7 H 4.053988 2.665406 2.169630 3.428297 4.595302 8 H 1.089390 2.156007 3.408318 3.886731 3.408459 9 H 2.157646 1.088180 2.163348 3.420908 3.893729 10 C 3.794996 2.524123 1.484669 2.483243 3.774037 11 C 4.293666 3.794053 2.504591 1.498364 2.524504 12 H 3.409079 3.894703 3.421561 2.162102 1.089119 13 H 2.159846 3.410224 3.889826 3.407522 2.157205 14 H 4.840531 4.600285 3.438448 2.186891 2.676711 15 S 4.812120 3.763659 2.658152 3.008623 4.263994 16 O 4.977474 4.238629 2.919748 2.442607 3.593949 17 O 4.532320 3.658574 2.980603 3.406804 4.351395 18 H 4.849791 4.239105 2.920285 2.170966 3.211740 19 H 4.472452 3.264983 2.162499 2.855541 4.185067 6 7 8 9 10 6 C 0.000000 7 H 4.841966 0.000000 8 H 2.159525 4.744505 0.000000 9 H 3.411093 2.433776 2.482462 0.000000 10 C 4.283391 1.102721 4.675271 2.752228 0.000000 11 C 3.801655 3.928838 5.382247 4.664986 2.832549 12 H 2.157362 5.551431 4.306172 4.982785 4.643696 13 H 1.088415 5.911640 2.485364 4.307302 5.371420 14 H 4.058486 4.996190 5.907611 5.553287 3.910779 15 S 5.020811 2.450678 5.729605 4.102601 1.845438 16 O 4.721927 3.653587 6.023974 4.915351 2.668326 17 O 4.834787 2.936544 5.305638 3.926782 2.647241 18 H 4.439119 4.051561 5.926008 5.022447 2.975735 19 H 4.840175 1.766784 5.376487 3.505305 1.103333 11 12 13 14 15 11 C 0.000000 12 H 2.742953 0.000000 13 H 4.678055 2.483174 0.000000 14 H 1.108735 2.447423 4.747086 0.000000 15 S 2.737628 4.897844 6.039849 3.551631 0.000000 16 O 1.438363 3.900295 5.646903 2.004701 1.680081 17 O 3.551465 5.030908 5.762630 4.180542 1.457868 18 H 1.108594 3.410192 5.321282 1.807827 3.211948 19 H 2.870279 4.945803 5.912721 3.971239 2.445243 16 17 18 19 16 O 0.000000 17 O 2.628563 0.000000 18 H 2.048400 4.305653 0.000000 19 H 2.873299 3.576641 2.587034 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8917284 0.8265217 0.6862621 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7623164544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.756529688352E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.04D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000714818 0.000195313 0.000842994 2 6 0.000450537 0.000041933 0.000250620 3 6 0.000116977 -0.000274493 -0.000471676 4 6 -0.000085201 -0.000354525 -0.000753251 5 6 0.000126681 -0.000292404 -0.000413104 6 6 0.000495353 0.000099200 0.000480125 7 1 0.000019856 -0.000040409 -0.000059223 8 1 0.000066740 0.000059524 0.000137849 9 1 0.000046061 0.000013355 0.000040996 10 6 0.000156767 -0.000432584 -0.000400384 11 6 0.000009537 -0.000128509 -0.000845929 12 1 -0.000000241 -0.000039672 -0.000059386 13 1 0.000046462 0.000023713 0.000081758 14 1 -0.000046095 -0.000123839 -0.000110179 15 16 -0.000818450 -0.000062792 0.000634182 16 8 -0.000717368 0.000188072 0.001391654 17 8 -0.000716363 0.001152117 -0.000553098 18 1 0.000098532 0.000038994 -0.000175483 19 1 0.000035397 -0.000062993 -0.000018466 ------------------------------------------------------------------- Cartesian Forces: Max 0.001391654 RMS 0.000423822 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 = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023232341 at pt 72 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 8.49742 # 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 2.714639 -1.112803 -0.067243 2 6 0 1.513298 -1.403982 0.582180 3 6 0 0.519778 -0.420165 0.686839 4 6 0 0.737199 0.857126 0.129856 5 6 0 1.952420 1.145406 -0.502148 6 6 0 2.938627 0.161284 -0.601440 7 1 0 -0.929059 -1.762667 1.583892 8 1 0 3.478573 -1.883399 -0.163782 9 1 0 1.341578 -2.398281 0.989659 10 6 0 -0.810049 -0.709138 1.280472 11 6 0 -0.367934 1.868102 0.176772 12 1 0 2.124136 2.131141 -0.932370 13 1 0 3.877516 0.381840 -1.105901 14 1 0 -0.217413 2.710591 -0.528305 15 16 0 -2.039576 -0.290903 -0.029558 16 8 0 -1.637234 1.327263 -0.228750 17 8 0 -1.700018 -1.120167 -1.179555 18 1 0 -0.515170 2.269544 1.199814 19 1 0 -1.011136 -0.100985 2.179086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396337 0.000000 3 C 2.421942 1.402116 0.000000 4 C 2.798166 2.433009 1.410310 0.000000 5 C 2.422731 2.804991 2.432523 1.399750 0.000000 6 C 1.399583 2.425402 2.801531 2.421833 1.396767 7 H 4.052790 2.664055 2.169365 3.428403 4.594711 8 H 1.089373 2.156062 3.408676 3.887394 3.408415 9 H 2.157497 1.088190 2.163330 3.420849 3.893114 10 C 3.795091 2.523562 1.484704 2.484165 3.774693 11 C 4.295066 3.796040 2.506864 1.498530 2.523344 12 H 3.408857 3.894108 3.421252 2.162183 1.089151 13 H 2.159872 3.410030 3.889927 3.408018 2.157208 14 H 4.840232 4.599809 3.438264 2.186274 2.675568 15 S 4.824883 3.773073 2.660869 3.008963 4.268765 16 O 4.991873 4.247723 2.923099 2.446949 3.604641 17 O 4.552635 3.675549 2.983441 3.400628 4.351093 18 H 4.845345 4.241573 2.927250 2.169830 3.201463 19 H 4.466673 3.258938 2.161568 2.859019 4.186308 6 7 8 9 10 6 C 0.000000 7 H 4.841101 0.000000 8 H 2.159587 4.743011 0.000000 9 H 3.410797 2.431648 2.482393 0.000000 10 C 4.283901 1.102791 4.675151 2.750868 0.000000 11 C 3.801603 3.934124 5.383804 4.667466 2.838272 12 H 2.157138 5.551154 4.306014 4.982194 4.644707 13 H 1.088411 5.910758 2.485568 4.307136 5.371991 14 H 4.057697 4.997784 5.907447 5.552949 3.913750 15 S 5.031305 2.450012 5.744913 4.112426 1.844678 16 O 4.736761 3.651691 6.040202 4.923161 2.666255 17 O 4.846995 2.940037 5.332178 3.948464 2.648155 18 H 4.429220 4.071552 5.920836 5.027948 2.994329 19 H 4.837431 1.766969 5.368753 3.496794 1.103537 11 12 13 14 15 11 C 0.000000 12 H 2.740401 0.000000 13 H 4.677400 2.482843 0.000000 14 H 1.108863 2.445789 4.746066 0.000000 15 S 2.738295 4.900802 6.051700 3.546546 0.000000 16 O 1.438081 3.910141 5.663540 2.004799 1.679290 17 O 3.541726 5.025560 5.776707 4.158961 1.457900 18 H 1.108805 3.395777 5.308054 1.808197 3.223516 19 H 2.881020 4.949088 5.909583 3.983079 2.443741 16 17 18 19 16 O 0.000000 17 O 2.626382 0.000000 18 H 2.046391 4.307598 0.000000 19 H 2.868722 3.576837 2.612348 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8980394 0.8232928 0.6840458 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6608855275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000549 -0.000137 -0.000203 Rot= 1.000000 0.000221 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) = -0.758783949350E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=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 0.000637554 0.000191273 0.000762424 2 6 0.000415466 0.000054286 0.000253385 3 6 0.000115226 -0.000248945 -0.000406850 4 6 -0.000071852 -0.000318524 -0.000655053 5 6 0.000112025 -0.000265091 -0.000372451 6 6 0.000424550 0.000094175 0.000411873 7 1 0.000017516 -0.000037469 -0.000058540 8 1 0.000056798 0.000057917 0.000124072 9 1 0.000042948 0.000015001 0.000040523 10 6 0.000137695 -0.000411256 -0.000377104 11 6 0.000002978 -0.000116551 -0.000760452 12 1 -0.000000840 -0.000036992 -0.000053636 13 1 0.000038851 0.000021608 0.000068853 14 1 -0.000045589 -0.000120200 -0.000093142 15 16 -0.000721393 -0.000040716 0.000533500 16 8 -0.000577656 0.000169314 0.001263947 17 8 -0.000701235 0.001023189 -0.000492904 18 1 0.000086860 0.000031107 -0.000170450 19 1 0.000030097 -0.000062123 -0.000017997 ------------------------------------------------------------------- Cartesian Forces: Max 0.001263947 RMS 0.000379310 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 = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026246504 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 8.76324 # 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 2.724015 -1.109919 -0.056115 2 6 0 1.519478 -1.403464 0.586182 3 6 0 0.521071 -0.423431 0.681067 4 6 0 0.736251 0.852450 0.120336 5 6 0 1.953535 1.142083 -0.507528 6 6 0 2.945158 0.162397 -0.595632 7 1 0 -0.925827 -1.770383 1.573860 8 1 0 3.492550 -1.877072 -0.142854 9 1 0 1.349613 -2.396632 0.997209 10 6 0 -0.808065 -0.715367 1.274882 11 6 0 -0.366700 1.866114 0.165588 12 1 0 2.123371 2.126307 -0.942018 13 1 0 3.886228 0.385090 -1.095059 14 1 0 -0.220475 2.699057 -0.551823 15 16 0 -2.043575 -0.290949 -0.026492 16 8 0 -1.644632 1.328481 -0.215354 17 8 0 -1.707868 -1.109323 -1.185420 18 1 0 -0.500029 2.280986 1.185398 19 1 0 -1.006238 -0.111342 2.177169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396288 0.000000 3 C 2.422326 1.402242 0.000000 4 C 2.798791 2.433023 1.410175 0.000000 5 C 2.422587 2.804356 2.432190 1.399958 0.000000 6 C 1.399562 2.425112 2.801670 2.422407 1.396733 7 H 4.051466 2.662641 2.169073 3.428482 4.594058 8 H 1.089355 2.156110 3.409047 3.888026 3.408351 9 H 2.157337 1.088201 2.163319 3.420768 3.892488 10 C 3.795104 2.522944 1.484738 2.485143 3.775386 11 C 4.296329 3.797987 2.509158 1.498687 2.522062 12 H 3.408629 3.893502 3.420955 2.162270 1.089184 13 H 2.159907 3.409838 3.890065 3.408514 2.157205 14 H 4.839839 4.599257 3.437999 2.185653 2.674406 15 S 4.837509 3.782645 2.663757 3.009377 4.273390 16 O 5.005619 4.256474 2.926266 2.451101 3.614819 17 O 4.573501 3.693352 2.987037 3.395183 4.351349 18 H 4.840872 4.244129 2.934428 2.168746 3.191093 19 H 4.460886 3.252701 2.160647 2.862818 4.187951 6 7 8 9 10 6 C 0.000000 7 H 4.840131 0.000000 8 H 2.159649 4.741365 0.000000 9 H 3.410505 2.429474 2.482311 0.000000 10 C 4.284388 1.102867 4.674915 2.749424 0.000000 11 C 3.801383 3.939539 5.385201 4.669939 2.844183 12 H 2.156909 5.550806 4.305852 4.981594 4.645758 13 H 1.088407 5.909744 2.485771 4.306969 5.372524 14 H 4.056820 4.999194 5.907179 5.552542 3.916682 15 S 5.041518 2.449329 5.760035 4.122571 1.843960 16 O 4.750846 3.649784 6.055697 4.930748 2.664199 17 O 4.859606 2.943165 5.359172 3.971048 2.649138 18 H 4.419253 4.092163 5.915605 5.033557 3.013473 19 H 4.834966 1.767163 5.360915 3.487820 1.103739 11 12 13 14 15 11 C 0.000000 12 H 2.737690 0.000000 13 H 4.676543 2.482523 0.000000 14 H 1.108988 2.444158 4.744950 0.000000 15 S 2.738927 4.903545 6.063120 3.541158 0.000000 16 O 1.437802 3.919491 5.679285 2.004972 1.678504 17 O 3.532304 5.020650 5.790970 4.137334 1.457926 18 H 1.109012 3.381131 5.294729 1.808555 3.235129 19 H 2.892369 4.952863 5.906788 3.995393 2.442222 16 17 18 19 16 O 0.000000 17 O 2.624483 0.000000 18 H 2.044380 4.309738 0.000000 19 H 2.864403 3.577046 2.638767 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9042145 0.8200866 0.6818521 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5579380262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 -0.000219 Rot= 1.000000 0.000222 0.000068 -0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760803345836E-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=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000563791 0.000184049 0.000683195 2 6 0.000377399 0.000062166 0.000246699 3 6 0.000111166 -0.000225157 -0.000349621 4 6 -0.000060792 -0.000284453 -0.000566625 5 6 0.000099826 -0.000238810 -0.000331286 6 6 0.000362216 0.000089039 0.000353732 7 1 0.000015403 -0.000033892 -0.000056897 8 1 0.000047473 0.000055763 0.000110633 9 1 0.000039272 0.000016017 0.000038715 10 6 0.000120296 -0.000386250 -0.000350171 11 6 -0.000005102 -0.000105227 -0.000683083 12 1 -0.000001081 -0.000034263 -0.000047735 13 1 0.000032294 0.000019666 0.000058075 14 1 -0.000045094 -0.000116772 -0.000077155 15 16 -0.000632492 -0.000025411 0.000451486 16 8 -0.000455977 0.000151471 0.001137301 17 8 -0.000669923 0.000909069 -0.000433976 18 1 0.000075671 0.000023531 -0.000165698 19 1 0.000025653 -0.000060536 -0.000017590 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137301 RMS 0.000337892 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 = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029790961 at pt 71 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 9.02907 # 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 2.733286 -1.106854 -0.044968 2 6 0 1.525769 -1.402782 0.590479 3 6 0 0.522430 -0.426689 0.675510 4 6 0 0.735378 0.847778 0.111088 5 6 0 1.954602 1.138782 -0.512857 6 6 0 2.951478 0.163585 -0.590044 7 1 0 -0.922632 -1.778524 1.563116 8 1 0 3.506335 -1.870476 -0.121987 9 1 0 1.357870 -2.394746 1.005237 10 6 0 -0.806125 -0.721891 1.269094 11 6 0 -0.365446 1.864060 0.154302 12 1 0 2.122506 2.121465 -0.951645 13 1 0 3.894516 0.388368 -1.084792 14 1 0 -0.223714 2.687071 -0.575557 15 16 0 -2.047512 -0.290923 -0.023537 16 8 0 -1.651511 1.329617 -0.201908 17 8 0 -1.716189 -1.098555 -1.191259 18 1 0 -0.485008 2.292626 1.170371 19 1 0 -1.001601 -0.122439 2.175257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396232 0.000000 3 C 2.422726 1.402383 0.000000 4 C 2.799389 2.433013 1.410030 0.000000 5 C 2.422426 2.803711 2.431879 1.400179 0.000000 6 C 1.399546 2.424827 2.801843 2.422975 1.396685 7 H 4.050039 2.661179 2.168757 3.428534 4.593345 8 H 1.089337 2.156151 3.409430 3.888629 3.408268 9 H 2.157167 1.088213 2.163314 3.420666 3.891853 10 C 3.795048 2.522273 1.484771 2.486175 3.776118 11 C 4.297462 3.799895 2.511476 1.498836 2.520665 12 H 3.408395 3.892885 3.420668 2.162362 1.089217 13 H 2.159948 3.409650 3.890238 3.409009 2.157197 14 H 4.839343 4.598611 3.437645 2.185026 2.673236 15 S 4.849973 3.792306 2.666777 3.009857 4.277898 16 O 5.018712 4.264855 2.929247 2.455070 3.624522 17 O 4.594767 3.711797 2.991261 3.390354 4.352082 18 H 4.836417 4.246826 2.941851 2.167719 3.180615 19 H 4.455093 3.246290 2.159740 2.866916 4.189961 6 7 8 9 10 6 C 0.000000 7 H 4.839072 0.000000 8 H 2.159710 4.739597 0.000000 9 H 3.410215 2.427272 2.482216 0.000000 10 C 4.284862 1.102949 4.674576 2.747897 0.000000 11 C 3.801007 3.945077 5.386445 4.672402 2.850281 12 H 2.156675 5.550388 4.305684 4.980986 4.646852 13 H 1.088404 5.908617 2.485972 4.306799 5.373033 14 H 4.055864 5.000395 5.906795 5.552043 3.919561 15 S 5.051476 2.448629 5.774937 4.132926 1.843277 16 O 4.764219 3.647892 6.070450 4.938061 2.662181 17 O 4.872532 2.945959 5.386461 3.994313 2.650175 18 H 4.409230 4.113396 5.910366 5.039337 3.033179 19 H 4.832756 1.767362 5.352985 3.478423 1.103940 11 12 13 14 15 11 C 0.000000 12 H 2.734828 0.000000 13 H 4.675500 2.482212 0.000000 14 H 1.109112 2.442560 4.743751 0.000000 15 S 2.739511 4.906124 6.074158 3.535451 0.000000 16 O 1.437524 3.928401 5.694194 2.005218 1.677731 17 O 3.523085 5.016127 5.805367 4.115524 1.457950 18 H 1.109216 3.366211 5.281305 1.808903 3.246777 19 H 2.904330 4.957083 5.904304 4.008171 2.440699 16 17 18 19 16 O 0.000000 17 O 2.622789 0.000000 18 H 2.042367 4.311985 0.000000 19 H 2.860378 3.577270 2.666309 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9102759 0.8169148 0.6796855 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4543661628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.762602443157E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000493591 0.000173877 0.000606081 2 6 0.000337375 0.000066353 0.000232510 3 6 0.000105180 -0.000202570 -0.000299369 4 6 -0.000051534 -0.000251836 -0.000487317 5 6 0.000090023 -0.000213485 -0.000290204 6 6 0.000307489 0.000083755 0.000304391 7 1 0.000013497 -0.000029791 -0.000054428 8 1 0.000038781 0.000053070 0.000097645 9 1 0.000035179 0.000016465 0.000035889 10 6 0.000104417 -0.000357986 -0.000320845 11 6 -0.000014247 -0.000093912 -0.000613181 12 1 -0.000000978 -0.000031464 -0.000041786 13 1 0.000026642 0.000017852 0.000049142 14 1 -0.000044736 -0.000113862 -0.000062006 15 16 -0.000550717 -0.000015831 0.000383132 16 8 -0.000350691 0.000135328 0.001016060 17 8 -0.000626271 0.000806057 -0.000376784 18 1 0.000065096 0.000016223 -0.000161631 19 1 0.000021905 -0.000058243 -0.000017297 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016060 RMS 0.000299305 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 = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034140884 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 9.29489 # 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 2.742421 -1.103634 -0.033850 2 6 0 1.532111 -1.401960 0.594987 3 6 0 0.523833 -0.429933 0.670142 4 6 0 0.734572 0.843118 0.102098 5 6 0 1.955648 1.135518 -0.518085 6 6 0 2.957610 0.164848 -0.584622 7 1 0 -0.919468 -1.787035 1.551737 8 1 0 3.519874 -1.863660 -0.101269 9 1 0 1.366245 -2.392665 1.013590 10 6 0 -0.804228 -0.728677 1.263141 11 6 0 -0.364193 1.861942 0.142843 12 1 0 2.121599 2.116646 -0.961156 13 1 0 3.902447 0.391686 -1.074976 14 1 0 -0.227166 2.674565 -0.599633 15 16 0 -2.051387 -0.290841 -0.020660 16 8 0 -1.657905 1.330665 -0.188414 17 8 0 -1.724879 -1.087837 -1.197044 18 1 0 -0.470113 2.304538 1.154622 19 1 0 -0.997191 -0.134212 2.173361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396168 0.000000 3 C 2.423141 1.402537 0.000000 4 C 2.799962 2.432979 1.409874 0.000000 5 C 2.422251 2.803054 2.431587 1.400411 0.000000 6 C 1.399537 2.424544 2.802047 2.423537 1.396623 7 H 4.048525 2.659679 2.168422 3.428558 4.592578 8 H 1.089319 2.156186 3.409825 3.889204 3.408167 9 H 2.156987 1.088226 2.163315 3.420544 3.891208 10 C 3.794931 2.521551 1.484804 2.487261 3.776891 11 C 4.298478 3.801771 2.513827 1.498982 2.519162 12 H 3.408155 3.892258 3.420388 2.162459 1.089249 13 H 2.159996 3.409462 3.890440 3.409505 2.157184 14 H 4.838734 4.597851 3.437185 2.184391 2.672076 15 S 4.862243 3.801982 2.669890 3.010399 4.282319 16 O 5.031160 4.272840 2.932031 2.458870 3.633803 17 O 4.616281 3.730689 2.995986 3.386038 4.353225 18 H 4.832026 4.249732 2.949573 2.166754 3.169996 19 H 4.449298 3.239725 2.158849 2.871290 4.192296 6 7 8 9 10 6 C 0.000000 7 H 4.837935 0.000000 8 H 2.159772 4.737727 0.000000 9 H 3.409927 2.425052 2.482111 0.000000 10 C 4.285329 1.103037 4.674148 2.746286 0.000000 11 C 3.800488 3.950740 5.387547 4.674858 2.856572 12 H 2.156434 5.549905 4.305509 4.980369 4.647992 13 H 1.088402 5.907395 2.486172 4.306627 5.373527 14 H 4.054837 5.001355 5.906281 5.551421 3.922370 15 S 5.061202 2.447911 5.789577 4.143374 1.842620 16 O 4.776933 3.646021 6.084463 4.945047 2.660200 17 O 4.885693 2.948451 5.413876 4.018026 2.651246 18 H 4.399151 4.135286 5.905178 5.045376 3.053490 19 H 4.830772 1.767563 5.344979 3.468646 1.104139 11 12 13 14 15 11 C 0.000000 12 H 2.731822 0.000000 13 H 4.674286 2.481906 0.000000 14 H 1.109236 2.441039 4.742488 0.000000 15 S 2.740042 4.908599 6.084863 3.529395 0.000000 16 O 1.437246 3.936947 5.708343 2.005538 1.676977 17 O 3.513966 5.011961 5.819853 4.093374 1.457974 18 H 1.109418 3.350939 5.267769 1.809242 3.258482 19 H 2.916902 4.961694 5.902093 4.021401 2.439178 16 17 18 19 16 O 0.000000 17 O 2.621254 0.000000 18 H 2.040349 4.314276 0.000000 19 H 2.856640 3.577507 2.695021 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9162425 0.8137895 0.6775498 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3509786124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 0.000066 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764195146333E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000427171 0.000161151 0.000531845 2 6 0.000296491 0.000067499 0.000212709 3 6 0.000097654 -0.000180939 -0.000255395 4 6 -0.000043798 -0.000220449 -0.000416435 5 6 0.000082250 -0.000189139 -0.000249850 6 6 0.000259511 0.000078368 0.000262549 7 1 0.000011773 -0.000025320 -0.000051283 8 1 0.000030763 0.000049871 0.000085219 9 1 0.000030833 0.000016398 0.000032343 10 6 0.000089924 -0.000327184 -0.000290127 11 6 -0.000024240 -0.000082292 -0.000550118 12 1 -0.000000592 -0.000028589 -0.000035906 13 1 0.000021761 0.000016148 0.000041779 14 1 -0.000044633 -0.000111773 -0.000047399 15 16 -0.000475459 -0.000010780 0.000325030 16 8 -0.000259768 0.000121422 0.000902750 17 8 -0.000573544 0.000711882 -0.000321948 18 1 0.000055171 0.000009041 -0.000158640 19 1 0.000018732 -0.000055316 -0.000017122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000902750 RMS 0.000263419 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 = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039629303 at pt 72 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 9.56073 # 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 2.751383 -1.100293 -0.022808 2 6 0 1.538442 -1.401025 0.599623 3 6 0 0.525260 -0.433155 0.664938 4 6 0 0.733827 0.838483 0.093348 5 6 0 1.956701 1.132309 -0.523156 6 6 0 2.963580 0.166188 -0.579307 7 1 0 -0.916332 -1.795856 1.539805 8 1 0 3.533105 -1.856682 -0.080792 9 1 0 1.374633 -2.390434 1.022119 10 6 0 -0.802376 -0.735686 1.257054 11 6 0 -0.362959 1.859760 0.131129 12 1 0 2.120716 2.111884 -0.970446 13 1 0 3.910081 0.395053 -1.065486 14 1 0 -0.230875 2.661447 -0.624210 15 16 0 -2.055197 -0.290723 -0.017835 16 8 0 -1.663852 1.331619 -0.174850 17 8 0 -1.733832 -1.077149 -1.202750 18 1 0 -0.455338 2.316826 1.138010 19 1 0 -0.992978 -0.146586 2.171488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396097 0.000000 3 C 2.423570 1.402703 0.000000 4 C 2.800514 2.432924 1.409709 0.000000 5 C 2.422061 2.802384 2.431310 1.400654 0.000000 6 C 1.399533 2.424263 2.802278 2.424097 1.396549 7 H 4.046937 2.658148 2.168071 3.428556 4.591761 8 H 1.089300 2.156215 3.410230 3.889755 3.408050 9 H 2.156799 1.088240 2.163320 3.420403 3.890553 10 C 3.794758 2.520779 1.484839 2.488401 3.777706 11 C 4.299388 3.803622 2.516217 1.499125 2.517557 12 H 3.407908 3.891618 3.420114 2.162561 1.089282 13 H 2.160050 3.409274 3.890669 3.410002 2.157166 14 H 4.837999 4.596948 3.436598 2.183744 2.670948 15 S 4.874284 3.811597 2.673056 3.011000 4.286688 16 O 5.042977 4.280403 2.934602 2.462515 3.642725 17 O 4.637883 3.749830 3.001081 3.382138 4.354720 18 H 4.827759 4.252933 2.957662 2.165855 3.159189 19 H 4.443505 3.233028 2.157977 2.875914 4.194912 6 7 8 9 10 6 C 0.000000 7 H 4.836731 0.000000 8 H 2.159833 4.735770 0.000000 9 H 3.409639 2.422816 2.481997 0.000000 10 C 4.285793 1.103129 4.673635 2.744586 0.000000 11 C 3.799838 3.956528 5.388522 4.677312 2.863064 12 H 2.156186 5.549364 4.305327 4.979741 4.649180 13 H 1.088399 5.906088 2.486371 4.306452 5.374013 14 H 4.053748 5.002035 5.905619 5.550636 3.925083 15 S 5.070714 2.447178 5.803905 4.153797 1.841981 16 O 4.789044 3.644163 6.097743 4.951647 2.658240 17 O 4.899005 2.950670 5.441240 4.041945 2.652328 18 H 4.389011 4.157896 5.900111 5.051784 3.074481 19 H 4.828980 1.767764 5.336911 3.458538 1.104336 11 12 13 14 15 11 C 0.000000 12 H 2.728676 0.000000 13 H 4.672914 2.481606 0.000000 14 H 1.109362 2.439648 4.741180 0.000000 15 S 2.740518 4.911032 6.095277 3.522946 0.000000 16 O 1.436969 3.945218 5.721811 2.005938 1.676245 17 O 3.504849 5.008137 5.834379 4.070711 1.458001 18 H 1.109618 3.335212 5.254092 1.809576 3.270296 19 H 2.930088 4.966641 5.900115 4.035068 2.437666 16 17 18 19 16 O 0.000000 17 O 2.619855 0.000000 18 H 2.038318 4.316569 0.000000 19 H 2.853149 3.577750 2.724983 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9221293 0.8107234 0.6754486 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2485619243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.765595180955E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.61D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000364897 0.000146425 0.000461232 2 6 0.000255843 0.000066201 0.000189164 3 6 0.000089002 -0.000160272 -0.000216977 4 6 -0.000037398 -0.000190222 -0.000353324 5 6 0.000075932 -0.000165870 -0.000210916 6 6 0.000217499 0.000072911 0.000226967 7 1 0.000010204 -0.000020649 -0.000047614 8 1 0.000023482 0.000046227 0.000073471 9 1 0.000026404 0.000015877 0.000028359 10 6 0.000076732 -0.000294743 -0.000258849 11 6 -0.000035019 -0.000070284 -0.000493225 12 1 -0.000000011 -0.000025651 -0.000030221 13 1 0.000017526 0.000014549 0.000035718 14 1 -0.000044879 -0.000110790 -0.000032967 15 16 -0.000406397 -0.000009099 0.000274926 16 8 -0.000181032 0.000110091 0.000798554 17 8 -0.000514680 0.000625404 -0.000270181 18 1 0.000045861 0.000001765 -0.000157079 19 1 0.000016034 -0.000051870 -0.000017038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000798554 RMS 0.000230217 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 = 0.000000060 at pt 48 Maximum DWI gradient std dev = 0.046842142 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 9.82656 # 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 2.760132 -1.096866 -0.011894 2 6 0 1.544699 -1.400004 0.604300 3 6 0 0.526688 -0.436343 0.659871 4 6 0 0.733136 0.833888 0.084826 5 6 0 1.957790 1.129178 -0.528012 6 6 0 2.969405 0.167604 -0.574046 7 1 0 -0.913218 -1.804922 1.527410 8 1 0 3.545963 -1.849611 -0.060654 9 1 0 1.382924 -2.388100 1.030674 10 6 0 -0.800572 -0.742877 1.250866 11 6 0 -0.361766 1.857520 0.119065 12 1 0 2.119922 2.107219 -0.979404 13 1 0 3.917474 0.398478 -1.056198 14 1 0 -0.234900 2.647598 -0.649474 15 16 0 -2.058937 -0.290585 -0.015042 16 8 0 -1.669390 1.332477 -0.161172 17 8 0 -1.742935 -1.066480 -1.208351 18 1 0 -0.440667 2.329617 1.120360 19 1 0 -0.988940 -0.159477 2.169641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396017 0.000000 3 C 2.424011 1.402882 0.000000 4 C 2.801050 2.432851 1.409533 0.000000 5 C 2.421859 2.801702 2.431044 1.400909 0.000000 6 C 1.399534 2.423981 2.802529 2.424654 1.396463 7 H 4.045281 2.656586 2.167709 3.428534 4.590903 8 H 1.089281 2.156239 3.410646 3.890287 3.407917 9 H 2.156602 1.088255 2.163329 3.420243 3.889887 10 C 3.794533 2.519952 1.484876 2.489598 3.778566 11 C 4.300209 3.805460 2.518657 1.499268 2.515856 12 H 3.407654 3.890965 3.419843 2.162668 1.089314 13 H 2.160108 3.409084 3.890919 3.410503 2.157143 14 H 4.837120 4.595868 3.435854 2.183079 2.669877 15 S 4.886054 3.821071 2.676230 3.011658 4.291033 16 O 5.054172 4.287513 2.936936 2.466017 3.651348 17 O 4.659404 3.769016 3.006413 3.378555 4.356506 18 H 4.823681 4.256532 2.966203 2.165028 3.148139 19 H 4.437717 3.226225 2.157125 2.880758 4.197759 6 7 8 9 10 6 C 0.000000 7 H 4.835467 0.000000 8 H 2.159895 4.733735 0.000000 9 H 3.409351 2.420561 2.481875 0.000000 10 C 4.286258 1.103224 4.673041 2.742790 0.000000 11 C 3.799068 3.962451 5.389385 4.679772 2.869772 12 H 2.155931 5.548775 4.305136 4.979103 4.650423 13 H 1.088397 5.904709 2.486570 4.306274 5.374495 14 H 4.052607 5.002387 5.904788 5.549640 3.927671 15 S 5.080024 2.446435 5.817865 4.164072 1.841351 16 O 4.800606 3.642303 6.110294 4.957803 2.656274 17 O 4.912378 2.952646 5.468359 4.065822 2.653397 18 H 4.378801 4.181316 5.895249 5.058694 3.096254 19 H 4.827349 1.767960 5.328801 3.448152 1.104530 11 12 13 14 15 11 C 0.000000 12 H 2.725392 0.000000 13 H 4.671397 2.481307 0.000000 14 H 1.109491 2.438452 4.739850 0.000000 15 S 2.740936 4.913484 6.105432 3.516040 0.000000 16 O 1.436692 3.953305 5.734674 2.006427 1.675539 17 O 3.495631 5.004643 5.848888 4.047331 1.458031 18 H 1.109817 3.318898 5.240238 1.809907 3.282286 19 H 2.943889 4.971862 5.898326 4.049154 2.436170 16 17 18 19 16 O 0.000000 17 O 2.618585 0.000000 18 H 2.036265 4.318828 0.000000 19 H 2.849846 3.577987 2.756298 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9279480 0.8077304 0.6733865 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1479358319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.766816539659E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000307178 0.000130273 0.000395075 2 6 0.000216647 0.000062986 0.000163637 3 6 0.000079587 -0.000140583 -0.000183441 4 6 -0.000032288 -0.000161283 -0.000297344 5 6 0.000070552 -0.000143880 -0.000174172 6 6 0.000180727 0.000067538 0.000196476 7 1 0.000008773 -0.000015961 -0.000043584 8 1 0.000017013 0.000042224 0.000062518 9 1 0.000022065 0.000014967 0.000024204 10 6 0.000064794 -0.000261668 -0.000227752 11 6 -0.000046553 -0.000057957 -0.000441810 12 1 0.000000661 -0.000022686 -0.000024861 13 1 0.000013833 0.000013051 0.000030714 14 1 -0.000045551 -0.000111170 -0.000018279 15 16 -0.000343455 -0.000009741 0.000231401 16 8 -0.000112371 0.000101592 0.000703776 17 8 -0.000452436 0.000546229 -0.000222296 18 1 0.000037087 -0.000005892 -0.000157259 19 1 0.000013735 -0.000048041 -0.000017003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703776 RMS 0.000199798 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 = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056468721 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 10.09240 # 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 2.768623 -1.093396 -0.001163 2 6 0 1.550818 -1.398924 0.608938 3 6 0 0.528093 -0.439483 0.654923 4 6 0 0.732491 0.829351 0.076523 5 6 0 1.958942 1.126147 -0.532593 6 6 0 2.975100 0.169096 -0.568786 7 1 0 -0.910126 -1.814168 1.514652 8 1 0 3.558379 -1.842522 -0.040962 9 1 0 1.391015 -2.385712 1.039109 10 6 0 -0.798819 -0.750208 1.244614 11 6 0 -0.360639 1.855222 0.106550 12 1 0 2.119281 2.102695 -0.987917 13 1 0 3.924672 0.401967 -1.047000 14 1 0 -0.239306 2.632877 -0.675623 15 16 0 -2.062598 -0.290448 -0.012265 16 8 0 -1.674553 1.333234 -0.147326 17 8 0 -1.752068 -1.055817 -1.213825 18 1 0 -0.426090 2.343050 1.101475 19 1 0 -0.985056 -0.172792 2.167824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395929 0.000000 3 C 2.424464 1.403071 0.000000 4 C 2.801575 2.432762 1.409349 0.000000 5 C 2.421647 2.801007 2.430786 1.401175 0.000000 6 C 1.399541 2.423695 2.802798 2.425213 1.396365 7 H 4.043563 2.654994 2.167341 3.428498 4.590013 8 H 1.089261 2.156258 3.411071 3.890803 3.407770 9 H 2.156398 1.088272 2.163340 3.420066 3.889209 10 C 3.794255 2.519069 1.484917 2.490854 3.779473 11 C 4.300956 3.807299 2.521156 1.499415 2.514062 12 H 3.407393 3.890299 3.419572 2.162781 1.089346 13 H 2.160170 3.408889 3.891186 3.411008 2.157115 14 H 4.836077 4.594569 3.434916 2.182389 2.668893 15 S 4.897504 3.830325 2.679371 3.012368 4.295378 16 O 5.064751 4.294140 2.939010 2.469386 3.659727 17 O 4.680663 3.788039 3.011846 3.375188 4.358513 18 H 4.819871 4.260648 2.975292 2.164283 3.136783 19 H 4.431943 3.219345 2.156296 2.885792 4.200788 6 7 8 9 10 6 C 0.000000 7 H 4.834153 0.000000 8 H 2.159958 4.731625 0.000000 9 H 3.409061 2.418275 2.481748 0.000000 10 C 4.286724 1.103322 4.672368 2.740889 0.000000 11 C 3.798191 3.968515 5.390155 4.682251 2.876709 12 H 2.155668 5.548150 4.304935 4.978454 4.651726 13 H 1.088395 5.903269 2.486768 4.306092 5.374976 14 H 4.051425 5.002351 5.903762 5.548377 3.930093 15 S 5.089136 2.445688 5.831393 4.174082 1.840723 16 O 4.811665 3.640420 6.122117 4.963456 2.654268 17 O 4.925708 2.954412 5.495030 4.089413 2.654431 18 H 4.368517 4.205647 5.890685 5.066256 3.118920 19 H 4.825843 1.768152 5.320670 3.437546 1.104722 11 12 13 14 15 11 C 0.000000 12 H 2.721966 0.000000 13 H 4.669744 2.481008 0.000000 14 H 1.109623 2.437530 4.738522 0.000000 15 S 2.741292 4.916009 6.115351 3.508599 0.000000 16 O 1.436418 3.961292 5.746998 2.007013 1.674862 17 O 3.486204 5.001457 5.863304 4.023006 1.458069 18 H 1.110016 3.301854 5.226172 1.810239 3.294524 19 H 2.958308 4.977293 5.896683 4.063633 2.434692 16 17 18 19 16 O 0.000000 17 O 2.617441 0.000000 18 H 2.034181 4.321010 0.000000 19 H 2.846654 3.578211 2.789087 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9337059 0.8048258 0.6713698 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0499899189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.767873876927E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.16D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000254598 0.000113477 0.000334154 2 6 0.000179918 0.000058415 0.000137848 3 6 0.000069845 -0.000122119 -0.000154180 4 6 -0.000028371 -0.000133723 -0.000248068 5 6 0.000065463 -0.000123384 -0.000140356 6 6 0.000148674 0.000062217 0.000170076 7 1 0.000007461 -0.000011435 -0.000039359 8 1 0.000011440 0.000037968 0.000052486 9 1 0.000017979 0.000013755 0.000020124 10 6 0.000054092 -0.000228996 -0.000197577 11 6 -0.000058795 -0.000045463 -0.000395191 12 1 0.000001323 -0.000019743 -0.000019954 13 1 0.000010600 0.000011650 0.000026546 14 1 -0.000046686 -0.000113117 -0.000002884 15 16 -0.000286669 -0.000011795 0.000193448 16 8 -0.000051878 0.000096050 0.000618249 17 8 -0.000389516 0.000474486 -0.000178975 18 1 0.000028747 -0.000014262 -0.000159420 19 1 0.000011775 -0.000043983 -0.000016968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000618249 RMS 0.000172364 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 = 0.000000074 at pt 63 Maximum DWI gradient std dev = 0.069522212 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 10.35823 # 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 2.776810 -1.089924 0.009328 2 6 0 1.556738 -1.397812 0.613463 3 6 0 0.529451 -0.442560 0.650081 4 6 0 0.731884 0.824890 0.068436 5 6 0 1.960174 1.123241 -0.536842 6 6 0 2.980668 0.170659 -0.563488 7 1 0 -0.907059 -1.823525 1.501637 8 1 0 3.570279 -1.835496 -0.021827 9 1 0 1.398807 -2.383318 1.047295 10 6 0 -0.797123 -0.757632 1.238338 11 6 0 -0.359606 1.852863 0.093487 12 1 0 2.118843 2.098359 -0.995876 13 1 0 3.931702 0.405524 -1.037800 14 1 0 -0.244174 2.617127 -0.702845 15 16 0 -2.066171 -0.290328 -0.009490 16 8 0 -1.679366 1.333891 -0.133259 17 8 0 -1.761102 -1.045147 -1.219154 18 1 0 -0.411609 2.357256 1.081140 19 1 0 -0.981313 -0.186434 2.166043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395833 0.000000 3 C 2.424926 1.403270 0.000000 4 C 2.802093 2.432662 1.409155 0.000000 5 C 2.421424 2.800299 2.430532 1.401453 0.000000 6 C 1.399552 2.423405 2.803079 2.425773 1.396256 7 H 4.041787 2.653371 2.166973 3.428454 4.589101 8 H 1.089239 2.156271 3.411505 3.891309 3.407610 9 H 2.156186 1.088289 2.163354 3.419875 3.888519 10 C 3.793926 2.518126 1.484963 2.492169 3.780428 11 C 4.301648 3.809152 2.523724 1.499569 2.512178 12 H 3.407125 3.889620 3.419299 2.162900 1.089377 13 H 2.160236 3.408687 3.891465 3.411519 2.157082 14 H 4.834848 4.593004 3.433742 2.181668 2.668033 15 S 4.908581 3.839279 2.682436 3.013120 4.299736 16 O 5.074713 4.300252 2.940795 2.472629 3.667902 17 O 4.701469 3.806694 3.017247 3.371929 4.360659 18 H 4.816414 4.265401 2.985025 2.163629 3.125062 19 H 4.426195 3.212421 2.155493 2.890982 4.203949 6 7 8 9 10 6 C 0.000000 7 H 4.832797 0.000000 8 H 2.160022 4.729443 0.000000 9 H 3.408769 2.415949 2.481617 0.000000 10 C 4.287191 1.103421 4.671617 2.738879 0.000000 11 C 3.797217 3.974722 5.390851 4.684761 2.883884 12 H 2.155395 5.547506 4.304725 4.977793 4.653091 13 H 1.088393 5.901780 2.486966 4.305906 5.375456 14 H 4.050213 5.001854 5.902515 5.546785 3.932295 15 S 5.098040 2.444942 5.844421 4.183715 1.840090 16 O 4.822254 3.638491 6.133205 4.968551 2.652188 17 O 4.938873 2.956005 5.521038 4.112483 2.655407 18 H 4.358159 4.230983 5.886521 5.074622 3.142588 19 H 4.824433 1.768336 5.312548 3.426786 1.104912 11 12 13 14 15 11 C 0.000000 12 H 2.718398 0.000000 13 H 4.667968 2.480707 0.000000 14 H 1.109761 2.436972 4.737227 0.000000 15 S 2.741576 4.918650 6.125040 3.500530 0.000000 16 O 1.436146 3.969246 5.758833 2.007710 1.674224 17 O 3.476447 4.998545 5.877530 3.997486 1.458117 18 H 1.110214 3.283932 5.211863 1.810572 3.307076 19 H 2.973338 4.982868 5.895146 4.078462 2.433240 16 17 18 19 16 O 0.000000 17 O 2.616424 0.000000 18 H 2.032056 4.323058 0.000000 19 H 2.843494 3.578410 2.823462 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9394058 0.8020263 0.6694074 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9557054644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.768782799682E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.70D-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 0.000207696 0.000096811 0.000279289 2 6 0.000146672 0.000053016 0.000113331 3 6 0.000060176 -0.000105072 -0.000128748 4 6 -0.000025638 -0.000107740 -0.000205148 5 6 0.000060254 -0.000104682 -0.000110216 6 6 0.000120933 0.000057039 0.000146967 7 1 0.000006267 -0.000007244 -0.000035112 8 1 0.000006836 0.000033589 0.000043495 9 1 0.000014288 0.000012345 0.000016328 10 6 0.000044638 -0.000197781 -0.000169061 11 6 -0.000071578 -0.000033017 -0.000352725 12 1 0.000001881 -0.000016894 -0.000015619 13 1 0.000007765 0.000010338 0.000023033 14 1 -0.000048279 -0.000116750 0.000013626 15 16 -0.000236240 -0.000014428 0.000160406 16 8 0.000002021 0.000093496 0.000541588 17 8 -0.000328537 0.000410490 -0.000140842 18 1 0.000020740 -0.000023657 -0.000163701 19 1 0.000010105 -0.000039861 -0.000016892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541588 RMS 0.000148208 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 = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.087249990 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 10.62406 # 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 2.784647 -1.086493 0.019521 2 6 0 1.562406 -1.396697 0.617814 3 6 0 0.530742 -0.445560 0.645343 4 6 0 0.731304 0.820522 0.060570 5 6 0 1.961495 1.120483 -0.540709 6 6 0 2.986103 0.172288 -0.558125 7 1 0 -0.904020 -1.832926 1.488477 8 1 0 3.581596 -1.828613 -0.003361 9 1 0 1.406218 -2.380963 1.055125 10 6 0 -0.795491 -0.765106 1.232084 11 6 0 -0.358701 1.850432 0.079793 12 1 0 2.118643 2.094253 -1.003187 13 1 0 3.938577 0.409145 -1.028536 14 1 0 -0.249583 2.600183 -0.731288 15 16 0 -2.069641 -0.290241 -0.006710 16 8 0 -1.683847 1.334448 -0.118922 17 8 0 -1.769905 -1.034452 -1.224327 18 1 0 -0.397242 2.372337 1.059151 19 1 0 -0.977704 -0.200303 2.164307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395727 0.000000 3 C 2.425395 1.403478 0.000000 4 C 2.802608 2.432552 1.408953 0.000000 5 C 2.421194 2.799579 2.430281 1.401742 0.000000 6 C 1.399567 2.423109 2.803368 2.426336 1.396137 7 H 4.039958 2.651718 2.166611 3.428410 4.588180 8 H 1.089217 2.156279 3.411945 3.891808 3.407439 9 H 2.155967 1.088308 2.163369 3.419672 3.887819 10 C 3.793546 2.517124 1.485014 2.493545 3.781430 11 C 4.302302 3.811032 2.526368 1.499732 2.510211 12 H 3.406852 3.888929 3.419025 2.163025 1.089408 13 H 2.160304 3.408478 3.891753 3.412035 2.157043 14 H 4.833410 4.591125 3.432284 2.180911 2.667339 15 S 4.919230 3.847862 2.685384 3.013904 4.304109 16 O 5.084050 4.305820 2.942266 2.475740 3.675894 17 O 4.721633 3.824788 3.022488 3.368670 4.362846 18 H 4.813394 4.270903 2.995486 2.163079 3.112930 19 H 4.420489 3.205489 2.154718 2.896291 4.207193 6 7 8 9 10 6 C 0.000000 7 H 4.831410 0.000000 8 H 2.160088 4.727193 0.000000 9 H 3.408474 2.413575 2.481481 0.000000 10 C 4.287658 1.103520 4.670788 2.736756 0.000000 11 C 3.796159 3.981066 5.391496 4.687314 2.891296 12 H 2.155114 5.546856 4.304505 4.977123 4.654519 13 H 1.088392 5.900254 2.487163 4.305716 5.375935 14 H 4.048990 5.000810 5.901021 5.544796 3.934211 15 S 5.106715 2.444204 5.856883 4.192876 1.839447 16 O 4.832385 3.636498 6.143549 4.973044 2.650004 17 O 4.951733 2.957469 5.546171 4.134822 2.656310 18 H 4.347738 4.257392 5.882862 5.083930 3.167342 19 H 4.823093 1.768512 5.304469 3.415941 1.105099 11 12 13 14 15 11 C 0.000000 12 H 2.714688 0.000000 13 H 4.666081 2.480402 0.000000 14 H 1.109904 2.436881 4.735999 0.000000 15 S 2.741766 4.921433 6.134490 3.491731 0.000000 16 O 1.435875 3.977204 5.770202 2.008529 1.673632 17 O 3.466234 4.995848 5.891441 3.970521 1.458178 18 H 1.110411 3.265004 5.197297 1.810909 3.319986 19 H 2.988958 4.988523 5.893683 4.093575 2.431816 16 17 18 19 16 O 0.000000 17 O 2.615533 0.000000 18 H 2.029882 4.324892 0.000000 19 H 2.840288 3.578579 2.859507 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9450457 0.7993492 0.6675107 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8661337963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.769559993349E-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 0.000167019 0.000081074 0.000231215 2 6 0.000117703 0.000047308 0.000091332 3 6 0.000050941 -0.000089664 -0.000106830 4 6 -0.000024019 -0.000083605 -0.000168378 5 6 0.000054650 -0.000088023 -0.000084340 6 6 0.000097234 0.000052028 0.000126589 7 1 0.000005191 -0.000003542 -0.000031030 8 1 0.000003238 0.000029256 0.000035658 9 1 0.000011108 0.000010848 0.000012988 10 6 0.000036474 -0.000169024 -0.000142947 11 6 -0.000084639 -0.000020827 -0.000314038 12 1 0.000002269 -0.000014228 -0.000011933 13 1 0.000005316 0.000009117 0.000020034 14 1 -0.000050257 -0.000122006 0.000031513 15 16 -0.000192501 -0.000016994 0.000131948 16 8 0.000050548 0.000093880 0.000473392 17 8 -0.000271942 0.000354565 -0.000108393 18 1 0.000012979 -0.000034322 -0.000170041 19 1 0.000008688 -0.000035840 -0.000016740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473392 RMS 0.000127683 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 = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.110981877 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 10.88988 # 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 2.792097 -1.083141 0.029368 2 6 0 1.567781 -1.395597 0.621953 3 6 0 0.531947 -0.448470 0.640718 4 6 0 0.730740 0.816265 0.052936 5 6 0 1.962899 1.117891 -0.544160 6 6 0 2.991388 0.173974 -0.552691 7 1 0 -0.901022 -1.842309 1.475282 8 1 0 3.592277 -1.821942 0.014341 9 1 0 1.413193 -2.378682 1.062527 10 6 0 -0.793932 -0.772585 1.225896 11 6 0 -0.357963 1.847910 0.065415 12 1 0 2.118691 2.090411 -1.009787 13 1 0 3.945288 0.412820 -1.019187 14 1 0 -0.255613 2.581899 -0.761024 15 16 0 -2.072996 -0.290200 -0.003919 16 8 0 -1.687997 1.334908 -0.104288 17 8 0 -1.778356 -1.023710 -1.229338 18 1 0 -0.383035 2.388340 1.035340 19 1 0 -0.974227 -0.214299 2.162627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395613 0.000000 3 C 2.425868 1.403693 0.000000 4 C 2.803121 2.432437 1.408744 0.000000 5 C 2.420959 2.798850 2.430030 1.402041 0.000000 6 C 1.399588 2.422808 2.803660 2.426901 1.396009 7 H 4.038085 2.650039 2.166260 3.428371 4.587262 8 H 1.089193 2.156281 3.412388 3.892302 3.407259 9 H 2.155742 1.088329 2.163385 3.419459 3.887113 10 C 3.793116 2.516064 1.485072 2.494976 3.782475 11 C 4.302934 3.812947 2.529086 1.499908 2.508169 12 H 3.406574 3.888229 3.418748 2.163154 1.089438 13 H 2.160374 3.408263 3.892044 3.412556 2.156998 14 H 4.831746 4.588885 3.430491 2.180112 2.666860 15 S 4.929400 3.856018 2.688184 3.014703 4.308483 16 O 5.092746 4.310821 2.943403 2.478709 3.683697 17 O 4.740983 3.842163 3.027460 3.365308 4.364964 18 H 4.810886 4.277236 3.006727 2.162644 3.100366 19 H 4.414847 3.198585 2.153974 2.901684 4.210480 6 7 8 9 10 6 C 0.000000 7 H 4.830002 0.000000 8 H 2.160155 4.724881 0.000000 9 H 3.408178 2.411151 2.481343 0.000000 10 C 4.288122 1.103617 4.669887 2.734527 0.000000 11 C 3.795032 3.987525 5.392107 4.689916 2.898928 12 H 2.154824 5.546216 4.304276 4.976445 4.656007 13 H 1.088390 5.898703 2.487359 4.305523 5.376411 14 H 4.047779 4.999123 5.899259 5.542348 3.935760 15 S 5.115133 2.443480 5.868720 4.201496 1.838788 16 O 4.842052 3.634430 6.153135 4.976905 2.647692 17 O 4.964147 2.958849 5.570244 4.156270 2.657128 18 H 4.337279 4.284886 5.879797 5.094279 3.193211 19 H 4.821805 1.768677 5.296471 3.405077 1.105285 11 12 13 14 15 11 C 0.000000 12 H 2.710846 0.000000 13 H 4.664099 2.480092 0.000000 14 H 1.110053 2.437368 4.734883 0.000000 15 S 2.741835 4.924360 6.143675 3.482104 0.000000 16 O 1.435604 3.985171 5.781106 2.009481 1.673104 17 O 3.455446 4.993288 5.904903 3.941888 1.458253 18 H 1.110606 3.244987 5.182484 1.811249 3.333257 19 H 3.005127 4.994201 5.892270 4.108877 2.430427 16 17 18 19 16 O 0.000000 17 O 2.614762 0.000000 18 H 2.027658 4.326404 0.000000 19 H 2.836973 3.578715 2.897243 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9506195 0.7968102 0.6656921 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7823097290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.770223122469E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132960 0.000067013 0.000190447 2 6 0.000093488 0.000041767 0.000072733 3 6 0.000042480 -0.000076134 -0.000088235 4 6 -0.000023395 -0.000061603 -0.000137650 5 6 0.000048622 -0.000073600 -0.000063050 6 6 0.000077430 0.000047234 0.000108697 7 1 0.000004247 -0.000000436 -0.000027312 8 1 0.000000627 0.000025153 0.000029052 9 1 0.000008503 0.000009381 0.000010213 10 6 0.000029605 -0.000143580 -0.000119963 11 6 -0.000097511 -0.000009161 -0.000279048 12 1 0.000002456 -0.000011835 -0.000008931 13 1 0.000003258 0.000007994 0.000017453 14 1 -0.000052467 -0.000128585 0.000050757 15 16 -0.000155573 -0.000019114 0.000107666 16 8 0.000094315 0.000096804 0.000413309 17 8 -0.000221959 0.000307106 -0.000081539 18 1 0.000005427 -0.000046323 -0.000178102 19 1 0.000007489 -0.000032081 -0.000016497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413309 RMS 0.000111114 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 = 0.000000091 at pt 112 Maximum DWI gradient std dev = 0.141639052 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 11.15569 # 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 2.799135 -1.079893 0.038835 2 6 0 1.572842 -1.394528 0.625866 3 6 0 0.533057 -0.451282 0.636221 4 6 0 0.730181 0.812129 0.045550 5 6 0 1.964369 1.115475 -0.547186 6 6 0 2.996501 0.175705 -0.547197 7 1 0 -0.898075 -1.851625 1.462136 8 1 0 3.602296 -1.815530 0.031218 9 1 0 1.419706 -2.376497 1.069478 10 6 0 -0.792453 -0.780037 1.219813 11 6 0 -0.357427 1.845269 0.050344 12 1 0 2.118971 2.086853 -1.015653 13 1 0 3.951811 0.416533 -1.009768 14 1 0 -0.262327 2.562164 -0.792018 15 16 0 -2.076223 -0.290211 -0.001118 16 8 0 -1.691805 1.335277 -0.089356 17 8 0 -1.786361 -1.012898 -1.234193 18 1 0 -0.369055 2.405229 1.009604 19 1 0 -0.970887 -0.228346 2.161014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395492 0.000000 3 C 2.426342 1.403913 0.000000 4 C 2.803633 2.432319 1.408530 0.000000 5 C 2.420721 2.798117 2.429781 1.402346 0.000000 6 C 1.399611 2.422501 2.803952 2.427465 1.395873 7 H 4.036177 2.648342 2.165926 3.428340 4.586354 8 H 1.089168 2.156278 3.412833 3.892793 3.407073 9 H 2.155513 1.088350 2.163403 3.419241 3.886403 10 C 3.792642 2.514953 1.485138 2.496457 3.783559 11 C 4.303556 3.814898 2.531869 1.500098 2.506069 12 H 3.406294 3.887525 3.418471 2.163287 1.089467 13 H 2.160444 3.408040 3.892335 3.413077 2.156949 14 H 4.829849 4.586245 3.428317 2.179269 2.666651 15 S 4.939060 3.863716 2.690815 3.015499 4.312833 16 O 5.100787 4.315241 2.944192 2.481513 3.691278 17 O 4.759398 3.858718 3.032089 3.361764 4.366913 18 H 4.808939 4.284433 3.018754 2.162334 3.087383 19 H 4.409291 3.191742 2.153263 2.907130 4.213779 6 7 8 9 10 6 C 0.000000 7 H 4.828582 0.000000 8 H 2.160225 4.722517 0.000000 9 H 3.407882 2.408689 2.481202 0.000000 10 C 4.288582 1.103711 4.668921 2.732203 0.000000 11 C 3.793854 3.994056 5.392701 4.692564 2.906740 12 H 2.154528 5.545594 4.304043 4.975765 4.657548 13 H 1.088388 5.897139 2.487553 4.305327 5.376882 14 H 4.046613 4.996690 5.897222 5.539384 3.936852 15 S 5.123261 2.442777 5.879900 4.209548 1.838115 16 O 4.851231 3.632283 6.161951 4.980128 2.645244 17 O 4.975994 2.960187 5.593131 4.176742 2.657860 18 H 4.326820 4.313404 5.877387 5.105699 3.220151 19 H 4.820563 1.768832 5.288590 3.394251 1.105469 11 12 13 14 15 11 C 0.000000 12 H 2.706892 0.000000 13 H 4.662045 2.479779 0.000000 14 H 1.110205 2.438548 4.733931 0.000000 15 S 2.741748 4.927410 6.152565 3.471568 0.000000 16 O 1.435330 3.993108 5.791516 2.010570 1.672655 17 O 3.443982 4.990775 5.917792 3.911428 1.458345 18 H 1.110796 3.223865 5.167462 1.811590 3.346846 19 H 3.021778 4.999858 5.890899 4.124245 2.429076 16 17 18 19 16 O 0.000000 17 O 2.614100 0.000000 18 H 2.025383 4.327467 0.000000 19 H 2.833515 3.578820 2.936608 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9561205 0.7944204 0.6639635 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7051082997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 -0.000473 Rot= 1.000000 0.000266 0.000064 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770790478603E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.30D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105535 0.000055127 0.000157255 2 6 0.000074292 0.000036719 0.000057909 3 6 0.000035058 -0.000064589 -0.000072937 4 6 -0.000023697 -0.000042082 -0.000112756 5 6 0.000042563 -0.000061556 -0.000046367 6 6 0.000061394 0.000042940 0.000093291 7 1 0.000003446 0.000002043 -0.000024053 8 1 -0.000001087 0.000021454 0.000023695 9 1 0.000006481 0.000008055 0.000008026 10 6 0.000024045 -0.000122149 -0.000100612 11 6 -0.000109525 0.000001592 -0.000247977 12 1 0.000002452 -0.000009780 -0.000006604 13 1 0.000001603 0.000006988 0.000015254 14 1 -0.000054665 -0.000135902 0.000070937 15 16 -0.000125633 -0.000020383 0.000087581 16 8 0.000133303 0.000101631 0.000361030 17 8 -0.000180202 0.000268073 -0.000060223 18 1 -0.000001882 -0.000059436 -0.000187233 19 1 0.000006517 -0.000028743 -0.000016216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361030 RMS 0.000098656 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 = 0.000000119 at pt 19 Maximum DWI gradient std dev = 0.178960479 at pt 186 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 11.42151 # 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 2.805763 -1.076757 0.047913 2 6 0 1.577593 -1.393494 0.629564 3 6 0 0.534070 -0.453997 0.631866 4 6 0 0.729621 0.808117 0.038423 5 6 0 1.965880 1.113238 -0.549799 6 6 0 3.001424 0.177475 -0.541667 7 1 0 -0.895192 -1.860844 1.449092 8 1 0 3.611665 -1.809394 0.047258 9 1 0 1.425776 -2.374414 1.075997 10 6 0 -0.791057 -0.787439 1.213855 11 6 0 -0.357123 1.842471 0.034619 12 1 0 2.119444 2.083583 -1.020807 13 1 0 3.958121 0.420272 -1.000323 14 1 0 -0.269763 2.540923 -0.824117 15 16 0 -2.079321 -0.290271 0.001690 16 8 0 -1.695248 1.335565 -0.074163 17 8 0 -1.793882 -1.001999 -1.238897 18 1 0 -0.355391 2.422875 0.981932 19 1 0 -0.967685 -0.242392 2.159473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395365 0.000000 3 C 2.426813 1.404136 0.000000 4 C 2.804141 2.432199 1.408314 0.000000 5 C 2.420484 2.797385 2.429535 1.402655 0.000000 6 C 1.399638 2.422193 2.804242 2.428024 1.395732 7 H 4.034249 2.646641 2.165610 3.428317 4.585462 8 H 1.089144 2.156270 3.413277 3.893278 3.406884 9 H 2.155280 1.088373 2.163422 3.419020 3.885697 10 C 3.792129 2.513802 1.485212 2.497980 3.784673 11 C 4.304175 3.816877 2.534698 1.500305 2.503931 12 H 3.406016 3.886822 3.418194 2.163421 1.089495 13 H 2.160515 3.407813 3.892623 3.413594 2.156895 14 H 4.827723 4.583181 3.425723 2.178385 2.666766 15 S 4.948206 3.870961 2.693277 3.016283 4.317132 16 O 5.108161 4.319083 2.944634 2.484124 3.698584 17 O 4.776840 3.874436 3.036350 3.357996 4.368626 18 H 4.807569 4.292466 3.031514 2.162153 3.074028 19 H 4.403834 3.184979 2.152585 2.912605 4.217071 6 7 8 9 10 6 C 0.000000 7 H 4.827161 0.000000 8 H 2.160296 4.720121 0.000000 9 H 3.407586 2.406211 2.481060 0.000000 10 C 4.289036 1.103801 4.667901 2.729807 0.000000 11 C 3.792645 4.000599 5.393288 4.695244 2.914674 12 H 2.154230 5.544992 4.303807 4.975088 4.659131 13 H 1.088386 5.895572 2.487744 4.305130 5.377345 14 H 4.045531 4.993415 5.894916 5.535867 3.937394 15 S 5.131081 2.442095 5.890427 4.217048 1.837429 16 O 4.859882 3.630072 6.169994 4.982731 2.642669 17 O 4.987208 2.961511 5.614803 4.196243 2.658513 18 H 4.316408 4.342795 5.875649 5.118143 3.248032 19 H 4.819363 1.768977 5.280851 3.383503 1.105652 11 12 13 14 15 11 C 0.000000 12 H 2.702859 0.000000 13 H 4.659945 2.479466 0.000000 14 H 1.110358 2.440524 4.733203 0.000000 15 S 2.741466 4.930549 6.161137 3.460074 0.000000 16 O 1.435049 4.000943 5.801389 2.011797 1.672306 17 O 3.431782 4.988236 5.930034 3.879081 1.458455 18 H 1.110978 3.201701 5.152294 1.811927 3.360650 19 H 3.038822 5.005467 5.889566 4.139534 2.427767 16 17 18 19 16 O 0.000000 17 O 2.613530 0.000000 18 H 2.023067 4.327944 0.000000 19 H 2.829916 3.578900 2.977441 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9615458 0.7921827 0.6623320 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6350337901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000372 -0.000219 -0.000509 Rot= 1.000000 0.000275 0.000063 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771280405968E-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 0.000084564 0.000045789 0.000131359 2 6 0.000059728 0.000032449 0.000046769 3 6 0.000028893 -0.000055270 -0.000060816 4 6 -0.000024557 -0.000025266 -0.000093547 5 6 0.000036764 -0.000051779 -0.000033803 6 6 0.000049035 0.000039191 0.000080606 7 1 0.000002804 0.000003929 -0.000021391 8 1 -0.000002069 0.000018309 0.000019537 9 1 0.000005000 0.000006933 0.000006395 10 6 0.000019724 -0.000105047 -0.000085202 11 6 -0.000120025 0.000011066 -0.000221439 12 1 0.000002309 -0.000008100 -0.000004869 13 1 0.000000364 0.000006132 0.000013432 14 1 -0.000056563 -0.000143121 0.000091202 15 16 -0.000102442 -0.000020850 0.000071646 16 8 0.000167126 0.000107437 0.000316334 17 8 -0.000147561 0.000237293 -0.000043791 18 1 -0.000008853 -0.000073147 -0.000196469 19 1 0.000005759 -0.000025948 -0.000015951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316334 RMS 0.000090124 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 = 0.000000132 at pt 23 Maximum DWI gradient std dev = 0.220842632 at pt 276 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 11.68732 # 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 2.812009 -1.073725 0.056621 2 6 0 1.582062 -1.392493 0.633071 3 6 0 0.534996 -0.456624 0.627658 4 6 0 0.729060 0.804225 0.031557 5 6 0 1.967410 1.111178 -0.552028 6 6 0 3.006152 0.179284 -0.536124 7 1 0 -0.892380 -1.869958 1.436150 8 1 0 3.620437 -1.803513 0.062505 9 1 0 1.431454 -2.372427 1.082129 10 6 0 -0.789741 -0.794787 1.208022 11 6 0 -0.357069 1.839471 0.018320 12 1 0 2.120063 2.080595 -1.025302 13 1 0 3.964203 0.424036 -0.990893 14 1 0 -0.277926 2.518185 -0.857074 15 16 0 -2.082298 -0.290369 0.004507 16 8 0 -1.698291 1.335781 -0.058781 17 8 0 -1.800950 -0.991002 -1.243458 18 1 0 -0.342134 2.441070 0.952402 19 1 0 -0.964612 -0.256428 2.157999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395234 0.000000 3 C 2.427279 1.404360 0.000000 4 C 2.804639 2.432078 1.408097 0.000000 5 C 2.420248 2.796663 2.429294 1.402962 0.000000 6 C 1.399668 2.421886 2.804528 2.428572 1.395587 7 H 4.032318 2.644952 2.165313 3.428295 4.584586 8 H 1.089119 2.156259 3.413715 3.893753 3.406694 9 H 2.155047 1.088396 2.163442 3.418797 3.885000 10 C 3.791588 2.512623 1.485297 2.499533 3.785811 11 C 4.304792 3.818867 2.537543 1.500529 2.501782 12 H 3.405742 3.886127 3.417922 2.163553 1.089523 13 H 2.160585 3.407585 3.892908 3.414103 2.156838 14 H 4.825387 4.579683 3.422683 2.177463 2.667257 15 S 4.956874 3.877796 2.695586 3.017052 4.321366 16 O 5.114865 4.322367 2.944738 2.486513 3.705551 17 O 4.793375 3.889387 3.040276 3.354021 4.370101 18 H 4.806748 4.301245 3.044905 2.162100 3.060379 19 H 4.398480 3.178301 2.151940 2.918093 4.220349 6 7 8 9 10 6 C 0.000000 7 H 4.825745 0.000000 8 H 2.160367 4.717715 0.000000 9 H 3.407293 2.403749 2.480916 0.000000 10 C 4.289483 1.103889 4.666841 2.727362 0.000000 11 C 3.791423 4.007078 5.393870 4.697935 2.922655 12 H 2.153934 5.544405 4.303572 4.974419 4.660742 13 H 1.088385 5.894010 2.487930 4.304933 5.377801 14 H 4.044581 4.989212 5.892362 5.531779 3.937304 15 S 5.138597 2.441436 5.900351 4.224060 1.836733 16 O 4.867969 3.627820 6.177276 4.984755 2.639994 17 O 4.997812 2.962830 5.635348 4.214869 2.659097 18 H 4.306089 4.372842 5.874552 5.131491 3.276654 19 H 4.818206 1.769114 5.273257 3.372844 1.105833 11 12 13 14 15 11 C 0.000000 12 H 2.698791 0.000000 13 H 4.657828 2.479158 0.000000 14 H 1.110509 2.443387 4.732761 0.000000 15 S 2.740954 4.933742 6.169390 3.447616 0.000000 16 O 1.434756 4.008583 5.810676 2.013154 1.672073 17 O 3.418839 4.985644 5.941643 3.844905 1.458582 18 H 1.111150 3.178627 5.137058 1.812256 3.374527 19 H 3.056163 5.011018 5.888274 4.154598 2.426500 16 17 18 19 16 O 0.000000 17 O 2.613028 0.000000 18 H 2.020722 4.327709 0.000000 19 H 2.826222 3.578962 3.019510 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9669012 0.7900890 0.6607967 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5720606872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.771710617877E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-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 0.000069357 0.000038948 0.000112175 2 6 0.000049293 0.000029041 0.000038791 3 6 0.000024021 -0.000048130 -0.000051732 4 6 -0.000025684 -0.000011363 -0.000079602 5 6 0.000031712 -0.000044078 -0.000024617 6 6 0.000040095 0.000036248 0.000070839 7 1 0.000002325 0.000005332 -0.000019380 8 1 -0.000002512 0.000015787 0.000016466 9 1 0.000003978 0.000006038 0.000005230 10 6 0.000016526 -0.000092287 -0.000073709 11 6 -0.000128448 0.000018870 -0.000200136 12 1 0.000002097 -0.000006778 -0.000003615 13 1 -0.000000484 0.000005458 0.000012011 14 1 -0.000057905 -0.000149388 0.000110481 15 16 -0.000085476 -0.000020630 0.000059862 16 8 0.000195253 0.000113223 0.000279007 17 8 -0.000124019 0.000214230 -0.000031479 18 1 -0.000015342 -0.000086738 -0.000204798 19 1 0.000005211 -0.000023781 -0.000015793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279007 RMS 0.000084920 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 = 0.000000147 at pt 25 Maximum DWI gradient std dev = 0.263330884 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 11.95314 # 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 2.817927 -1.070769 0.065000 2 6 0 1.586296 -1.391521 0.636416 3 6 0 0.535855 -0.459180 0.623582 4 6 0 0.728506 0.800442 0.024941 5 6 0 1.968948 1.109293 -0.553908 6 6 0 3.010703 0.181144 -0.530572 7 1 0 -0.889639 -1.878983 1.423263 8 1 0 3.628698 -1.797838 0.077045 9 1 0 1.436809 -2.370527 1.087922 10 6 0 -0.788495 -0.802090 1.202287 11 6 0 -0.357268 1.836227 0.001545 12 1 0 2.120789 2.077879 -1.029200 13 1 0 3.970071 0.427842 -0.981493 14 1 0 -0.286785 2.494014 -0.890589 15 16 0 -2.085174 -0.290487 0.007339 16 8 0 -1.700896 1.335936 -0.043313 17 8 0 -1.807671 -0.979916 -1.247874 18 1 0 -0.329371 2.459558 0.921155 19 1 0 -0.961645 -0.270479 2.156579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395102 0.000000 3 C 2.427737 1.404583 0.000000 4 C 2.805122 2.431955 1.407882 0.000000 5 C 2.420017 2.795954 2.429063 1.403265 0.000000 6 C 1.399698 2.421584 2.804810 2.429104 1.395442 7 H 4.030401 2.643294 2.165032 3.428267 4.583723 8 H 1.089094 2.156245 3.414146 3.894212 3.406506 9 H 2.154814 1.088420 2.163464 3.418576 3.884317 10 C 3.791027 2.511429 1.485392 2.501108 3.786964 11 C 4.305405 3.820845 2.540372 1.500767 2.499648 12 H 3.405474 3.885446 3.417656 2.163680 1.089549 13 H 2.160653 3.407358 3.893189 3.414599 2.156779 14 H 4.822869 4.575758 3.419182 2.176511 2.668171 15 S 4.965135 3.884290 2.697778 3.017819 4.325539 16 O 5.120909 4.325122 2.944527 2.488655 3.712119 17 O 4.809163 3.903714 3.043949 3.349914 4.371411 18 H 4.806422 4.310646 3.058791 2.162168 3.046522 19 H 4.393214 3.171693 2.151324 2.923587 4.223610 6 7 8 9 10 6 C 0.000000 7 H 4.824341 0.000000 8 H 2.160437 4.715321 0.000000 9 H 3.407006 2.401339 2.480770 0.000000 10 C 4.289925 1.103975 4.665756 2.724895 0.000000 11 C 3.790208 4.013414 5.394447 4.700607 2.930606 12 H 2.153643 5.543826 4.303342 4.973766 4.662369 13 H 1.088383 5.892459 2.488110 4.304737 5.378251 14 H 4.043811 4.984020 5.889595 5.527118 3.936514 15 S 5.145847 2.440793 5.909764 4.230672 1.836032 16 O 4.875462 3.625561 6.183817 4.986256 2.637261 17 O 5.007925 2.964132 5.654955 4.232776 2.659630 18 H 4.295903 4.403289 5.874033 5.145573 3.305779 19 H 4.817084 1.769244 5.265790 3.362263 1.106013 11 12 13 14 15 11 C 0.000000 12 H 2.694735 0.000000 13 H 4.655724 2.478859 0.000000 14 H 1.110655 2.447202 4.732669 0.000000 15 S 2.740184 4.936973 6.177360 3.434228 0.000000 16 O 1.434448 4.015934 5.819337 2.014629 1.671971 17 O 3.405199 4.983044 5.952734 3.809060 1.458725 18 H 1.111307 3.154814 5.121830 1.812572 3.388311 19 H 3.073704 5.016510 5.887017 4.169303 2.425274 16 17 18 19 16 O 0.000000 17 O 2.612573 0.000000 18 H 2.018367 4.326666 0.000000 19 H 2.822514 3.579017 3.062539 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9722030 0.7881213 0.6593476 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5156093231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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) = -0.772097545538E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058979 0.000034328 0.000098835 2 6 0.000042321 0.000026462 0.000033288 3 6 0.000020364 -0.000043004 -0.000045417 4 6 -0.000026785 -0.000000389 -0.000070335 5 6 0.000027713 -0.000038157 -0.000017941 6 6 0.000034180 0.000034299 0.000064043 7 1 0.000001999 0.000006384 -0.000018011 8 1 -0.000002598 0.000013875 0.000014322 9 1 0.000003322 0.000005349 0.000004428 10 6 0.000014275 -0.000083579 -0.000065831 11 6 -0.000134530 0.000024697 -0.000184588 12 1 0.000001878 -0.000005765 -0.000002719 13 1 -0.000001007 0.000004980 0.000011007 14 1 -0.000058533 -0.000154079 0.000127805 15 16 -0.000073930 -0.000019883 0.000052140 16 8 0.000217461 0.000118168 0.000248762 17 8 -0.000108760 0.000198102 -0.000022509 18 1 -0.000021209 -0.000099512 -0.000211456 19 1 0.000004861 -0.000022275 -0.000015822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248762 RMS 0.000082182 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 = 0.000000164 at pt 27 Maximum DWI gradient std dev = 0.301759321 at pt 359 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 12.21896 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001394 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 -0.07180 -12.21896 2 -0.07176 -11.95314 3 -0.07172 -11.68732 4 -0.07167 -11.42151 5 -0.07161 -11.15569 6 -0.07155 -10.88988 7 -0.07147 -10.62406 8 -0.07138 -10.35823 9 -0.07127 -10.09240 10 -0.07115 -9.82656 11 -0.07101 -9.56073 12 -0.07085 -9.29489 13 -0.07067 -9.02907 14 -0.07047 -8.76324 15 -0.07024 -8.49742 16 -0.06999 -8.23162 17 -0.06972 -7.96582 18 -0.06941 -7.70004 19 -0.06907 -7.43427 20 -0.06870 -7.16853 21 -0.06829 -6.90281 22 -0.06784 -6.63712 23 -0.06733 -6.37145 24 -0.06677 -6.10579 25 -0.06614 -5.84015 26 -0.06543 -5.57453 27 -0.06463 -5.30898 28 -0.06371 -5.04359 29 -0.06264 -4.77857 30 -0.06133 -4.51395 31 -0.05965 -4.24936 32 -0.05744 -3.98494 33 -0.05448 -3.72034 34 -0.05060 -3.45509 35 -0.04578 -3.18947 36 -0.04023 -2.92372 37 -0.03421 -2.65791 38 -0.02801 -2.39210 39 -0.02193 -2.12628 40 -0.01628 -1.86045 41 -0.01132 -1.59464 42 -0.00725 -1.32882 43 -0.00419 -1.06302 44 -0.00208 -0.79724 45 -0.00081 -0.53148 46 -0.00018 -0.26576 47 0.00000 0.00000 48 -0.00012 0.26575 49 -0.00044 0.53151 50 -0.00086 0.79730 51 -0.00134 1.06309 52 -0.00184 1.32890 53 -0.00234 1.59471 54 -0.00282 1.86051 55 -0.00326 2.12632 56 -0.00368 2.39213 57 -0.00407 2.65794 58 -0.00442 2.92375 59 -0.00473 3.18956 60 -0.00502 3.45537 61 -0.00529 3.72118 62 -0.00552 3.98699 63 -0.00574 4.25280 64 -0.00593 4.51861 65 -0.00611 4.78442 66 -0.00627 5.05022 67 -0.00642 5.31603 68 -0.00655 5.58184 69 -0.00667 5.84765 70 -0.00678 6.11346 71 -0.00688 6.37927 72 -0.00698 6.64507 73 -0.00706 6.91087 74 -0.00714 7.17666 75 -0.00721 7.44245 76 -0.00727 7.70822 77 -0.00733 7.97397 78 -0.00739 8.23972 79 -0.00744 8.50544 80 -0.00748 8.77115 81 -0.00753 9.03686 82 -0.00757 9.30256 83 -0.00761 9.56826 84 -0.00765 9.83398 -------------------------------------------------------------------------- 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 2.817927 -1.070769 0.065000 2 6 0 1.586296 -1.391521 0.636416 3 6 0 0.535855 -0.459180 0.623582 4 6 0 0.728506 0.800442 0.024941 5 6 0 1.968948 1.109293 -0.553908 6 6 0 3.010703 0.181144 -0.530572 7 1 0 -0.889639 -1.878983 1.423263 8 1 0 3.628698 -1.797838 0.077045 9 1 0 1.436809 -2.370527 1.087922 10 6 0 -0.788495 -0.802090 1.202287 11 6 0 -0.357268 1.836227 0.001545 12 1 0 2.120789 2.077879 -1.029200 13 1 0 3.970071 0.427842 -0.981493 14 1 0 -0.286785 2.494014 -0.890589 15 16 0 -2.085174 -0.290487 0.007339 16 8 0 -1.700896 1.335936 -0.043313 17 8 0 -1.807671 -0.979916 -1.247874 18 1 0 -0.329371 2.459558 0.921155 19 1 0 -0.961645 -0.270479 2.156579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395102 0.000000 3 C 2.427737 1.404583 0.000000 4 C 2.805122 2.431955 1.407882 0.000000 5 C 2.420017 2.795954 2.429063 1.403265 0.000000 6 C 1.399698 2.421584 2.804810 2.429104 1.395442 7 H 4.030401 2.643294 2.165032 3.428267 4.583723 8 H 1.089094 2.156245 3.414146 3.894212 3.406506 9 H 2.154814 1.088420 2.163464 3.418576 3.884317 10 C 3.791027 2.511429 1.485392 2.501108 3.786964 11 C 4.305405 3.820845 2.540372 1.500767 2.499648 12 H 3.405474 3.885446 3.417656 2.163680 1.089549 13 H 2.160653 3.407358 3.893189 3.414599 2.156779 14 H 4.822869 4.575758 3.419182 2.176511 2.668171 15 S 4.965135 3.884290 2.697778 3.017819 4.325539 16 O 5.120909 4.325122 2.944527 2.488655 3.712119 17 O 4.809163 3.903714 3.043949 3.349914 4.371411 18 H 4.806422 4.310646 3.058791 2.162168 3.046522 19 H 4.393214 3.171693 2.151324 2.923587 4.223610 6 7 8 9 10 6 C 0.000000 7 H 4.824341 0.000000 8 H 2.160437 4.715321 0.000000 9 H 3.407006 2.401339 2.480770 0.000000 10 C 4.289925 1.103975 4.665756 2.724895 0.000000 11 C 3.790208 4.013414 5.394447 4.700607 2.930606 12 H 2.153643 5.543826 4.303342 4.973766 4.662369 13 H 1.088383 5.892459 2.488110 4.304737 5.378251 14 H 4.043811 4.984020 5.889595 5.527118 3.936514 15 S 5.145847 2.440793 5.909764 4.230672 1.836032 16 O 4.875462 3.625561 6.183817 4.986256 2.637261 17 O 5.007925 2.964132 5.654955 4.232776 2.659630 18 H 4.295903 4.403289 5.874033 5.145573 3.305779 19 H 4.817084 1.769244 5.265790 3.362263 1.106013 11 12 13 14 15 11 C 0.000000 12 H 2.694735 0.000000 13 H 4.655724 2.478859 0.000000 14 H 1.110655 2.447202 4.732669 0.000000 15 S 2.740184 4.936973 6.177360 3.434228 0.000000 16 O 1.434448 4.015934 5.819337 2.014629 1.671971 17 O 3.405199 4.983044 5.952734 3.809060 1.458725 18 H 1.111307 3.154814 5.121830 1.812572 3.388311 19 H 3.073704 5.016510 5.887017 4.169303 2.425274 16 17 18 19 16 O 0.000000 17 O 2.612573 0.000000 18 H 2.018367 4.326666 0.000000 19 H 2.822514 3.579017 3.062539 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9722030 0.7881213 0.6593476 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99938 -0.98192 Alpha occ. eigenvalues -- -0.92023 -0.86486 -0.80821 -0.78448 -0.70460 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60551 -0.57989 -0.56727 Alpha occ. eigenvalues -- -0.54735 -0.52822 -0.52637 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47701 -0.46811 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35156 -0.32350 Alpha virt. eigenvalues -- 0.00064 0.00461 0.01189 0.03005 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11516 0.12388 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18104 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21652 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23755 0.24177 0.27440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111162 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194254 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899499 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.111308 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125221 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164436 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 0.810779 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854430 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846207 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.609074 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.010971 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852885 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850092 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853557 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.777245 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.585867 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.675165 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860735 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.807112 Mulliken charges: 1 1 C -0.111162 2 C -0.194254 3 C 0.100501 4 C -0.111308 5 C -0.125221 6 C -0.164436 7 H 0.189221 8 H 0.145570 9 H 0.153793 10 C -0.609074 11 C -0.010971 12 H 0.147115 13 H 0.149908 14 H 0.146443 15 S 1.222755 16 O -0.585867 17 O -0.675165 18 H 0.139265 19 H 0.192888 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034408 2 C -0.040461 3 C 0.100501 4 C -0.111308 5 C 0.021894 6 C -0.014528 10 C -0.226966 11 C 0.274736 15 S 1.222755 16 O -0.585867 17 O -0.675165 APT charges: 1 1 C -0.111162 2 C -0.194254 3 C 0.100501 4 C -0.111308 5 C -0.125221 6 C -0.164436 7 H 0.189221 8 H 0.145570 9 H 0.153793 10 C -0.609074 11 C -0.010971 12 H 0.147115 13 H 0.149908 14 H 0.146443 15 S 1.222755 16 O -0.585867 17 O -0.675165 18 H 0.139265 19 H 0.192888 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.034408 2 C -0.040461 3 C 0.100501 4 C -0.111308 5 C 0.021894 6 C -0.014528 10 C -0.226966 11 C 0.274736 15 S 1.222755 16 O -0.585867 17 O -0.675165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7460 Y= 0.9009 Z= 3.7637 Tot= 3.9413 N-N= 3.445156093231D+02 E-N=-6.173532437328D+02 KE=-3.445376039312D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.265 -2.017 97.425 -11.223 -8.921 52.365 This type of calculation cannot be archived. K N O W I N G IS A BARRIER WHICH PREVENTS LEARNING -- TEACHING OF THE BENE GESSERIT Job cpu time: 0 days 0 hours 5 minutes 17.8 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Oct 19 13:20:15 2017.