Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040120/Gau-93126.inp" -scrdir="/home/scan-user-1/run/10040120/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 93127. 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 6-Nov-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.429578.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 -2.7185 -1.13969 -0.45104 C -1.56529 -1.55531 0.1246 C -0.58436 -0.60636 0.64627 C -0.88524 0.81553 0.5137 C -2.13043 1.19733 -0.1433 C -3.01051 0.27147 -0.59275 H 0.8899 -2.09545 1.12562 H -3.45755 -1.84911 -0.82386 H -1.33657 -2.61444 0.23601 C 0.63186 -1.04424 1.10562 C 0.04294 1.76581 0.85083 H -2.32796 2.26482 -0.24785 H -3.94758 0.55276 -1.06794 H 0.86769 1.59275 1.53253 O 1.45999 1.18708 -0.55386 O 3.25417 -0.65219 -0.16776 S 1.98344 -0.1684 -0.60365 H -0.06654 2.80528 0.56434 H 1.24748 -0.46858 1.78901 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 -2.718497 -1.139693 -0.451039 2 6 0 -1.565285 -1.555310 0.124596 3 6 0 -0.584360 -0.606361 0.646268 4 6 0 -0.885239 0.815528 0.513696 5 6 0 -2.130425 1.197326 -0.143299 6 6 0 -3.010507 0.271474 -0.592752 7 1 0 0.889903 -2.095445 1.125621 8 1 0 -3.457546 -1.849105 -0.823863 9 1 0 -1.336569 -2.614440 0.236014 10 6 0 0.631856 -1.044235 1.105621 11 6 0 0.042944 1.765811 0.850834 12 1 0 -2.327964 2.264820 -0.247852 13 1 0 -3.947582 0.552757 -1.067935 14 1 0 0.867686 1.592751 1.532525 15 8 0 1.459989 1.187083 -0.553863 16 8 0 3.254166 -0.652194 -0.167755 17 16 0 1.983436 -0.168399 -0.603654 18 1 0 -0.066540 2.805276 0.564343 19 1 0 1.247479 -0.468577 1.789013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354249 0.000000 3 C 2.458265 1.461116 0.000000 4 C 2.848585 2.496945 1.459408 0.000000 5 C 2.429442 2.822792 2.503402 1.458732 0.000000 6 C 1.448014 2.437292 2.862159 2.457028 1.354162 7 H 4.052144 2.705872 2.149559 3.464007 4.644877 8 H 1.090164 2.136947 3.458453 3.937778 3.391926 9 H 2.134630 1.089257 2.183233 3.470661 3.911987 10 C 3.695561 2.459885 1.371831 2.471977 3.770225 11 C 4.214544 3.760807 2.462226 1.370483 2.456625 12 H 3.432857 3.913284 3.476102 2.182168 1.090640 13 H 2.180733 3.397266 3.948836 3.456667 2.138336 14 H 4.925595 4.220415 2.780285 2.171367 3.457371 15 O 4.783744 4.139240 2.972561 2.603427 3.613826 16 O 5.999217 4.912046 3.924158 4.444464 5.693430 17 S 4.803632 3.879084 2.889237 3.232009 4.359012 18 H 4.860726 4.631881 3.451683 2.152192 2.710329 19 H 4.604041 3.444258 2.163443 2.797114 4.233119 6 7 8 9 10 6 C 0.000000 7 H 4.875275 0.000000 8 H 2.179475 4.770900 0.000000 9 H 3.437648 2.453148 2.491510 0.000000 10 C 4.228755 1.082604 4.592813 2.663918 0.000000 11 C 3.693311 3.962593 5.303363 4.633320 2.882376 12 H 2.135006 5.590439 4.304895 5.002416 4.641365 13 H 1.087671 5.935143 2.463463 4.306833 5.314695 14 H 4.615513 3.710641 6.008874 4.923427 2.681708 15 O 4.563462 3.731039 5.785628 4.784999 2.901460 16 O 6.346646 3.057047 6.849099 5.008821 2.941376 17 S 5.013290 2.810643 5.698908 4.208395 2.348506 18 H 4.052896 5.024628 5.923622 5.576208 3.949617 19 H 4.934666 1.792944 5.556099 3.700519 1.085080 11 12 13 14 15 11 C 0.000000 12 H 2.660324 0.000000 13 H 4.591021 2.495367 0.000000 14 H 1.083906 3.719355 5.570528 0.000000 15 O 2.077526 3.950158 5.468863 2.206446 0.000000 16 O 4.146832 6.298854 7.357133 3.691344 2.598286 17 S 3.101969 4.963398 5.992712 2.984930 1.453894 18 H 1.083767 2.462883 4.775004 1.811180 2.489824 19 H 2.706210 4.940048 6.016139 2.111659 2.876706 16 17 18 19 16 O 0.000000 17 S 1.427873 0.000000 18 H 4.849449 3.795966 0.000000 19 H 2.808816 2.521229 3.734244 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0111664 0.6910153 0.5920156 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3223825749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372765666106E-02 A.U. after 21 cycles NFock= 20 Conv=0.71D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.53D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.16D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.27D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16875 -1.10170 -1.08057 -1.01848 -0.99246 Alpha occ. eigenvalues -- -0.90571 -0.84893 -0.77591 -0.74768 -0.71677 Alpha occ. eigenvalues -- -0.63689 -0.61356 -0.59378 -0.56142 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53154 -0.51863 -0.51314 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45782 -0.44368 -0.43623 -0.42761 Alpha occ. eigenvalues -- -0.40145 -0.38040 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03884 -0.01310 0.02281 0.03062 0.04074 Alpha virt. eigenvalues -- 0.08865 0.10093 0.13862 0.14009 0.15604 Alpha virt. eigenvalues -- 0.16547 0.17957 0.18548 0.18985 0.20313 Alpha virt. eigenvalues -- 0.20568 0.20983 0.21087 0.21234 0.21968 Alpha virt. eigenvalues -- 0.22121 0.22267 0.23443 0.27925 0.28865 Alpha virt. eigenvalues -- 0.29455 0.29989 0.33110 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055077 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259804 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795524 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142608 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069757 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221148 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 O 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 S 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 0.823265 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858722 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839405 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543389 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089217 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856673 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 O 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 S 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 0.845507 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852377 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638853 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633228 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.801840 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852210 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 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.821397 Mulliken charges: 1 1 C -0.055077 2 C -0.259804 3 C 0.204476 4 C -0.142608 5 C -0.069757 6 C -0.221148 7 H 0.176735 8 H 0.141278 9 H 0.160595 10 C -0.543389 11 C -0.089217 12 H 0.143327 13 H 0.154493 14 H 0.147623 15 O -0.638853 16 O -0.633228 17 S 1.198160 18 H 0.147790 19 H 0.178603 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086202 2 C -0.099208 3 C 0.204476 4 C -0.142608 5 C 0.073570 6 C -0.066655 10 C -0.188051 11 C 0.206195 15 O -0.638853 16 O -0.633228 17 S 1.198160 APT charges: 1 1 C -0.055077 2 C -0.259804 3 C 0.204476 4 C -0.142608 5 C -0.069757 6 C -0.221148 7 H 0.176735 8 H 0.141278 9 H 0.160595 10 C -0.543389 11 C -0.089217 12 H 0.143327 13 H 0.154493 14 H 0.147623 15 O -0.638853 16 O -0.633228 17 S 1.198160 18 H 0.147790 19 H 0.178603 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086202 2 C -0.099208 3 C 0.204476 4 C -0.142608 5 C 0.073570 6 C -0.066655 10 C -0.188051 11 C 0.206195 15 O -0.638853 16 O -0.633228 17 S 1.198160 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8226 Y= 0.5596 Z= -0.3790 Tot= 2.9024 N-N= 3.373223825749D+02 E-N=-6.031605099238D+02 KE=-3.430492156522D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.229 -14.937 106.631 18.801 -1.837 37.919 Calling FoFJK, ICntrl= 100127 FMM=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 -0.000008300 0.000010652 -0.000004137 2 6 0.000011647 0.000003654 0.000007755 3 6 -0.000058857 0.000018429 -0.000003183 4 6 -0.000047194 -0.000047399 -0.000014658 5 6 0.000017091 0.000002629 0.000008996 6 6 -0.000004047 -0.000014785 -0.000002158 7 1 0.000003257 -0.000000687 -0.000003138 8 1 0.000000310 0.000000183 -0.000000044 9 1 -0.000000141 0.000000239 -0.000000294 10 6 0.000007833 0.000010174 0.000004714 11 6 0.000062706 0.000029762 -0.000015043 12 1 0.000000035 -0.000000488 0.000000125 13 1 0.000000160 -0.000000113 0.000000185 14 1 -0.000011038 0.000013694 0.000039400 15 8 -0.000048722 0.000022147 0.000008761 16 8 0.000017065 0.000002909 -0.000000343 17 16 0.000072587 -0.000057618 -0.000056240 18 1 -0.000010412 0.000010144 0.000009690 19 1 -0.000003980 -0.000003524 0.000019612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072587 RMS 0.000023825 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 0.2693 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 -2.765694 -1.139837 -0.433513 2 6 0 -1.613761 -1.555161 0.141564 3 6 0 -0.631727 -0.606561 0.667569 4 6 0 -0.934064 0.819790 0.535230 5 6 0 -2.180782 1.198834 -0.125729 6 6 0 -3.058414 0.273088 -0.575526 7 1 0 0.834783 -2.097471 1.157531 8 1 0 -3.505269 -1.848259 -0.807019 9 1 0 -1.384358 -2.614263 0.252719 10 6 0 0.573730 -1.047184 1.138079 11 6 0 -0.020972 1.772413 0.884591 12 1 0 -2.378200 2.266380 -0.230641 13 1 0 -3.995382 0.552523 -1.052181 14 1 0 0.821395 1.595909 1.543351 15 8 0 1.424896 1.185249 -0.548215 16 8 0 3.207634 -0.653927 -0.150566 17 16 0 1.942003 -0.165414 -0.591485 18 1 0 -0.134703 2.813649 0.607681 19 1 0 1.201983 -0.464480 1.803691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352833 0.000000 3 C 2.459793 1.463186 0.000000 4 C 2.851924 2.501470 1.464036 0.000000 5 C 2.430275 2.824437 2.507657 1.461111 0.000000 6 C 1.449899 2.437977 2.864940 2.458765 1.352613 7 H 4.051163 2.705856 2.147912 3.467924 4.648227 8 H 1.090111 2.136240 3.460271 3.940966 3.391637 9 H 2.133761 1.089348 2.183901 3.474954 3.913723 10 C 3.691915 2.456868 1.366987 2.474361 3.772153 11 C 4.213324 3.763219 2.465692 1.365021 2.452451 12 H 3.434184 3.914981 3.480049 2.182821 1.090704 13 H 2.181505 3.396981 3.951607 3.458753 2.137477 14 H 4.925393 4.221875 2.780185 2.168018 3.457825 15 O 4.793769 4.149588 2.986371 2.621470 3.630370 16 O 5.999735 4.913595 3.925848 4.449250 5.698102 17 S 4.810079 3.887443 2.898950 3.242203 4.367546 18 H 4.861712 4.635879 3.456654 2.149348 2.707758 19 H 4.604741 3.446833 2.161816 2.796612 4.234663 6 7 8 9 10 6 C 0.000000 7 H 4.876476 0.000000 8 H 2.180225 4.770495 0.000000 9 H 3.438786 2.451602 2.491600 0.000000 10 C 4.227532 1.082419 4.589484 2.659645 0.000000 11 C 3.688628 3.972759 5.301994 4.636919 2.892759 12 H 2.134209 5.594057 4.304968 5.004202 4.644027 13 H 1.087747 5.935975 2.462534 4.306826 5.313482 14 H 4.614370 3.713501 6.008873 4.925102 2.685428 15 O 4.575243 3.746205 5.794453 4.792671 2.924350 16 O 6.348488 3.070075 6.849849 5.009187 2.958497 17 S 5.019632 2.831579 5.705366 4.215949 2.375096 18 H 4.050002 5.036004 5.924144 5.581207 3.960963 19 H 4.935145 1.794161 5.557776 3.703544 1.085027 11 12 13 14 15 11 C 0.000000 12 H 2.654105 0.000000 13 H 4.586410 2.495498 0.000000 14 H 1.083835 3.719406 5.570169 0.000000 15 O 2.118544 3.966514 5.480305 2.215288 0.000000 16 O 4.169242 6.303662 7.358796 3.691241 2.592074 17 S 3.128458 4.970713 5.998351 2.985891 1.446915 18 H 1.083414 2.456739 4.772073 1.809003 2.533798 19 H 2.709992 4.941033 6.016885 2.111357 2.881451 16 17 18 19 16 O 0.000000 17 S 1.426491 0.000000 18 H 4.875474 3.824333 0.000000 19 H 2.806715 2.524666 3.736750 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9972217 0.6883587 0.5905963 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9692039355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.090139 0.002152 0.034674 Rot= 1.000000 -0.000041 0.000020 -0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.386931455989E-02 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.74D-07 Max=5.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.71D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=4.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086041 0.000019388 -0.000128011 2 6 0.000067578 -0.000050308 -0.000008737 3 6 -0.000445436 0.000090604 0.000132196 4 6 -0.000532209 -0.000119729 0.000194588 5 6 -0.000108360 0.000083985 0.000069154 6 6 -0.000094396 -0.000144761 -0.000127680 7 1 -0.000084860 -0.000034134 0.000153515 8 1 0.000001907 -0.000001112 -0.000015653 9 1 -0.000000701 -0.000007049 -0.000016857 10 6 -0.000560722 -0.000318001 0.001387184 11 6 -0.000858075 0.000655628 0.001391223 12 1 -0.000022609 0.000001831 -0.000011569 13 1 0.000001363 -0.000012250 -0.000024692 14 1 -0.000175634 0.000103509 -0.000033370 15 8 0.001216166 0.000191140 -0.001499468 16 8 0.000175371 -0.000417152 -0.000115320 17 16 0.001809105 -0.000036114 -0.001622494 18 1 -0.000217613 0.000060027 0.000276046 19 1 -0.000084833 -0.000065501 -0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.001809105 RMS 0.000533214 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 = 0.000003248 at pt 23 Maximum DWI gradient std dev = 0.069037880 at pt 27 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 = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 0.26911 # 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 -2.765581 -1.140915 -0.434626 2 6 0 -1.614653 -1.555850 0.140520 3 6 0 -0.632639 -0.607307 0.670725 4 6 0 -0.936385 0.822380 0.538757 5 6 0 -2.183837 1.199129 -0.125839 6 6 0 -3.059049 0.273146 -0.576784 7 1 0 0.825607 -2.100123 1.174005 8 1 0 -3.505054 -1.848757 -0.809282 9 1 0 -1.384376 -2.614909 0.250922 10 6 0 0.563400 -1.050342 1.152919 11 6 0 -0.036157 1.777564 0.899880 12 1 0 -2.381389 2.266629 -0.231412 13 1 0 -3.995515 0.551091 -1.055448 14 1 0 0.819820 1.599209 1.539473 15 8 0 1.436493 1.183564 -0.560646 16 8 0 3.209261 -0.657580 -0.151636 17 16 0 1.949020 -0.163906 -0.598229 18 1 0 -0.157232 2.820947 0.635336 19 1 0 1.201420 -0.462054 1.803433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351887 0.000000 3 C 2.460890 1.464651 0.000000 4 C 2.854463 2.504919 1.467542 0.000000 5 C 2.430963 2.825743 2.510765 1.462793 0.000000 6 C 1.451173 2.438448 2.866869 2.460039 1.351588 7 H 4.050235 2.705402 2.146689 3.471193 4.650958 8 H 1.090059 2.135775 3.461558 3.943380 3.391507 9 H 2.133158 1.089414 2.184447 3.478290 3.915096 10 C 3.689257 2.454467 1.363562 2.476617 3.773943 11 C 4.212859 3.765624 2.468990 1.361322 2.449329 12 H 3.435150 3.916319 3.483027 2.183358 1.090747 13 H 2.181981 3.396769 3.953542 3.460255 2.136891 14 H 4.925490 4.223521 2.780841 2.165445 3.457641 15 O 4.803801 4.159990 3.000800 2.640017 3.646380 16 O 6.001036 4.915526 3.929250 4.455705 5.703818 17 S 4.817549 3.896540 2.910638 3.254391 4.377388 18 H 4.862577 4.639533 3.461241 2.147249 2.704960 19 H 4.605090 3.448469 2.160532 2.796316 4.235751 6 7 8 9 10 6 C 0.000000 7 H 4.877317 0.000000 8 H 2.180699 4.769826 0.000000 9 H 3.439549 2.449716 2.491646 0.000000 10 C 4.226775 1.082238 4.586940 2.656181 0.000000 11 C 3.685333 3.981738 5.301385 4.640330 2.901818 12 H 2.133654 5.597190 4.304992 5.005606 4.646552 13 H 1.087815 5.936549 2.461792 4.306763 5.312737 14 H 4.613308 3.717346 6.009131 4.927234 2.689850 15 O 4.586831 3.763615 5.803075 4.800452 2.947699 16 O 6.351277 3.085460 6.850798 5.009460 2.976022 17 S 5.027149 2.855137 5.712284 4.223743 2.402547 18 H 4.047353 5.047085 5.924607 5.585892 3.971659 19 H 4.935337 1.794627 5.558788 3.705592 1.084583 11 12 13 14 15 11 C 0.000000 12 H 2.649361 0.000000 13 H 4.583019 2.495498 0.000000 14 H 1.083322 3.718766 5.569526 0.000000 15 O 2.157468 3.982165 5.491044 2.227901 0.000000 16 O 4.191462 6.309733 7.361152 3.696265 2.588399 17 S 3.155086 4.979407 6.004812 2.992229 1.442142 18 H 1.083185 2.450590 4.769005 1.806858 2.579022 19 H 2.713650 4.941945 6.017292 2.112842 2.890015 16 17 18 19 16 O 0.000000 17 S 1.425261 0.000000 18 H 4.904361 3.855818 0.000000 19 H 2.809262 2.532939 3.740118 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9827703 0.6854142 0.5890263 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5845827364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000388 0.000096 0.000344 Rot= 1.000000 -0.000051 0.000037 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422583794335E-02 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.51D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=4.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.32D-08 Max=2.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043325 -0.000073119 -0.000187100 2 6 -0.000025600 -0.000079065 -0.000083272 3 6 -0.000352175 0.000024621 0.000340624 4 6 -0.000531642 0.000124555 0.000424579 5 6 -0.000334372 0.000067997 0.000060466 6 6 -0.000119184 -0.000096847 -0.000190363 7 1 -0.000124925 -0.000038513 0.000224150 8 1 0.000004221 -0.000004969 -0.000028201 9 1 0.000000239 -0.000007677 -0.000022624 10 6 -0.001165994 -0.000415837 0.002055470 11 6 -0.001755936 0.000799949 0.002076454 12 1 -0.000038533 0.000001964 -0.000009384 13 1 0.000001081 -0.000018314 -0.000039269 14 1 -0.000124195 0.000085192 -0.000058213 15 8 0.002040820 -0.000019683 -0.002288392 16 8 0.000266707 -0.000704939 -0.000195023 17 16 0.002651595 0.000333294 -0.002447060 18 1 -0.000284741 0.000048065 0.000367409 19 1 -0.000064042 -0.000026676 -0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.002651595 RMS 0.000818719 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 = 0.000002062 at pt 18 Maximum DWI gradient std dev = 0.039546104 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 0.53826 # 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 -2.765469 -1.141965 -0.435928 2 6 0 -1.615474 -1.556428 0.139557 3 6 0 -0.633832 -0.607831 0.673878 4 6 0 -0.939081 0.824711 0.542386 5 6 0 -2.187076 1.199331 -0.125621 6 6 0 -3.059791 0.273017 -0.578136 7 1 0 0.815741 -2.102579 1.191701 8 1 0 -3.504576 -1.849396 -0.811940 9 1 0 -1.384239 -2.615430 0.249078 10 6 0 0.553276 -1.053089 1.167788 11 6 0 -0.050886 1.782393 0.914891 12 1 0 -2.384900 2.266757 -0.231792 13 1 0 -3.995604 0.549565 -1.059020 14 1 0 0.817571 1.602685 1.536374 15 8 0 1.448137 1.182508 -0.573175 16 8 0 3.210860 -0.661719 -0.152710 17 16 0 1.956186 -0.162424 -0.605020 18 1 0 -0.180216 2.827836 0.663611 19 1 0 1.200050 -0.459771 1.804276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351092 0.000000 3 C 2.461878 1.465932 0.000000 4 C 2.856677 2.507908 1.470593 0.000000 5 C 2.431562 2.826881 2.513484 1.464263 0.000000 6 C 1.452248 2.438853 2.868572 2.461167 1.350725 7 H 4.049323 2.704828 2.145618 3.474196 4.653478 8 H 1.090011 2.135388 3.462702 3.945480 3.391397 9 H 2.132634 1.089472 2.184953 3.481202 3.916293 10 C 3.686987 2.452364 1.360672 2.478788 3.775690 11 C 4.212546 3.767865 2.472061 1.358237 2.446618 12 H 3.435971 3.917482 3.485647 2.183859 1.090782 13 H 2.182373 3.396589 3.955252 3.461581 2.136399 14 H 4.925571 4.225021 2.781519 2.163118 3.457286 15 O 4.814196 4.170788 3.015800 2.659193 3.662700 16 O 6.002279 4.917258 3.932914 4.462583 5.709813 17 S 4.825154 3.905687 2.922697 3.267040 4.387576 18 H 4.863315 4.642883 3.465498 2.145479 2.702296 19 H 4.605349 3.449801 2.159362 2.796094 4.236714 6 7 8 9 10 6 C 0.000000 7 H 4.878066 0.000000 8 H 2.181086 4.769048 0.000000 9 H 3.440187 2.447748 2.491665 0.000000 10 C 4.226235 1.082076 4.584713 2.653093 0.000000 11 C 3.682507 3.990072 5.300926 4.643489 2.910142 12 H 2.133174 5.600137 4.304993 5.006827 4.648988 13 H 1.087877 5.937058 2.461133 4.306686 5.312202 14 H 4.612277 3.721261 6.009359 4.929259 2.694224 15 O 4.598762 3.782395 5.811955 4.808616 2.971468 16 O 6.354194 3.101631 6.851441 5.009327 2.993266 17 S 5.034913 2.879761 5.719144 4.231448 2.429874 18 H 4.044871 5.057648 5.924957 5.590228 3.981681 19 H 4.935495 1.794926 5.559600 3.707298 1.084186 11 12 13 14 15 11 C 0.000000 12 H 2.645206 0.000000 13 H 4.580065 2.495481 0.000000 14 H 1.082937 3.717959 5.568822 0.000000 15 O 2.195740 3.998039 5.501908 2.241509 0.000000 16 O 4.213365 6.316230 7.363541 3.702481 2.585567 17 S 3.181317 4.988512 6.011393 2.999604 1.438043 18 H 1.082967 2.444828 4.766042 1.805073 2.624554 19 H 2.717194 4.942813 6.017645 2.114660 2.900155 16 17 18 19 16 O 0.000000 17 S 1.424110 0.000000 18 H 4.933840 3.887839 0.000000 19 H 2.813171 2.542609 3.743609 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9683672 0.6824071 0.5874256 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1947226770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000414 0.000092 0.000380 Rot= 1.000000 -0.000052 0.000043 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470206768682E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.42D-08 Max=8.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031839 -0.000111129 -0.000254294 2 6 -0.000060487 -0.000074442 -0.000104984 3 6 -0.000398161 0.000034354 0.000457232 4 6 -0.000628992 0.000191287 0.000556966 5 6 -0.000471618 0.000049177 0.000108746 6 6 -0.000154295 -0.000112344 -0.000240672 7 1 -0.000152055 -0.000034742 0.000272768 8 1 0.000009025 -0.000008758 -0.000040672 9 1 0.000002772 -0.000006146 -0.000026876 10 6 -0.001455872 -0.000391249 0.002442761 11 6 -0.002116083 0.000856369 0.002420789 12 1 -0.000051308 0.000000279 -0.000003991 13 1 0.000001398 -0.000022697 -0.000050825 14 1 -0.000128946 0.000088652 -0.000041882 15 8 0.002426024 0.000003822 -0.002711821 16 8 0.000346829 -0.000955362 -0.000240042 17 16 0.003265190 0.000460840 -0.002992962 18 1 -0.000329260 0.000044564 0.000427368 19 1 -0.000072323 -0.000012474 0.000022391 ------------------------------------------------------------------- Cartesian Forces: Max 0.003265190 RMS 0.000986271 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 = 0.000001382 at pt 14 Maximum DWI gradient std dev = 0.021782814 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 = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 0.80745 # 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 -2.765365 -1.142998 -0.437500 2 6 0 -1.616264 -1.556862 0.138694 3 6 0 -0.635459 -0.608069 0.677157 4 6 0 -0.942262 0.826815 0.546195 5 6 0 -2.190565 1.199429 -0.125044 6 6 0 -3.060678 0.272680 -0.579605 7 1 0 0.805358 -2.104535 1.210432 8 1 0 -3.503765 -1.850209 -0.815176 9 1 0 -1.383930 -2.615777 0.247199 10 6 0 0.543297 -1.055194 1.182719 11 6 0 -0.065063 1.786839 0.929613 12 1 0 -2.388850 2.266751 -0.231696 13 1 0 -3.995687 0.547937 -1.062912 14 1 0 0.814185 1.606333 1.534856 15 8 0 1.459590 1.181946 -0.585625 16 8 0 3.212574 -0.666405 -0.153831 17 16 0 1.963698 -0.160978 -0.612002 18 1 0 -0.203231 2.834174 0.692082 19 1 0 1.197607 -0.457392 1.806499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350449 0.000000 3 C 2.462744 1.467014 0.000000 4 C 2.858587 2.510428 1.473150 0.000000 5 C 2.432075 2.827811 2.515737 1.465491 0.000000 6 C 1.453117 2.439161 2.869993 2.462149 1.350032 7 H 4.048493 2.704224 2.144702 3.476809 4.655667 8 H 1.089965 2.135083 3.463691 3.947289 3.391323 9 H 2.132195 1.089520 2.185398 3.483663 3.917272 10 C 3.685114 2.450585 1.358300 2.480727 3.777244 11 C 4.212430 3.769895 2.474806 1.355777 2.444404 12 H 3.436641 3.918429 3.487833 2.184296 1.090810 13 H 2.182680 3.396422 3.956681 3.462716 2.136002 14 H 4.925666 4.226364 2.782209 2.161066 3.456785 15 O 4.824681 4.181697 3.031172 2.678812 3.679140 16 O 6.003612 4.918960 3.937169 4.470168 5.716299 17 S 4.833100 3.915120 2.935547 3.280512 4.398379 18 H 4.863988 4.645869 3.469305 2.144048 2.699923 19 H 4.605511 3.450837 2.158297 2.795817 4.237408 6 7 8 9 10 6 C 0.000000 7 H 4.878691 0.000000 8 H 2.181394 4.768261 0.000000 9 H 3.440679 2.445847 2.491674 0.000000 10 C 4.225834 1.081924 4.582832 2.650438 0.000000 11 C 3.680234 3.997410 5.300668 4.646302 2.917416 12 H 2.132770 5.602753 4.304979 5.007822 4.651169 13 H 1.087931 5.937486 2.460582 4.306594 5.311804 14 H 4.611306 3.725032 6.009578 4.931124 2.698352 15 O 4.610816 3.801947 5.820787 4.816835 2.995235 16 O 6.357425 3.118352 6.851860 5.008865 3.010409 17 S 5.043160 2.905242 5.726076 4.239207 2.457272 18 H 4.042702 5.067227 5.925268 5.594098 3.990641 19 H 4.935533 1.795058 5.560217 3.708689 1.083784 11 12 13 14 15 11 C 0.000000 12 H 2.641768 0.000000 13 H 4.577645 2.495429 0.000000 14 H 1.082580 3.717028 5.568076 0.000000 15 O 2.233028 4.014046 5.512696 2.256788 0.000000 16 O 4.234992 6.323402 7.366144 3.710696 2.583756 17 S 3.207248 4.998317 6.018318 3.008948 1.434665 18 H 1.082785 2.439727 4.763361 1.803607 2.669714 19 H 2.720264 4.943467 6.017849 2.116545 2.911756 16 17 18 19 16 O 0.000000 17 S 1.423049 0.000000 18 H 4.963602 3.920096 0.000000 19 H 2.818984 2.554193 3.746823 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9540680 0.6792939 0.5857789 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7990765880 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000442 0.000092 0.000421 Rot= 1.000000 -0.000054 0.000049 -0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.523790420317E-02 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.77D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.67D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.95D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=2.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017579 -0.000133762 -0.000313940 2 6 -0.000079591 -0.000056703 -0.000106766 3 6 -0.000442625 0.000057028 0.000536148 4 6 -0.000704661 0.000221341 0.000643260 5 6 -0.000571361 0.000026104 0.000165887 6 6 -0.000182492 -0.000131166 -0.000273015 7 1 -0.000165693 -0.000025816 0.000297786 8 1 0.000014857 -0.000012024 -0.000051879 9 1 0.000005576 -0.000003580 -0.000028289 10 6 -0.001586203 -0.000301263 0.002595645 11 6 -0.002244261 0.000824581 0.002523750 12 1 -0.000061450 -0.000001695 0.000004049 13 1 0.000001358 -0.000025536 -0.000058130 14 1 -0.000127700 0.000085407 -0.000015376 15 8 0.002575840 0.000049679 -0.002871790 16 8 0.000389846 -0.001142228 -0.000269417 17 16 0.003617067 0.000534336 -0.003269011 18 1 -0.000341552 0.000033848 0.000445466 19 1 -0.000079376 0.000001449 0.000045623 ------------------------------------------------------------------- Cartesian Forces: Max 0.003617067 RMS 0.001063258 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 = 0.000000928 at pt 33 Maximum DWI gradient std dev = 0.015088883 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 1.07665 # 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 -2.765226 -1.144032 -0.439362 2 6 0 -1.617030 -1.557161 0.137932 3 6 0 -0.637492 -0.608042 0.680617 4 6 0 -0.945913 0.828745 0.550213 5 6 0 -2.194340 1.199432 -0.124109 6 6 0 -3.061705 0.272159 -0.581181 7 1 0 0.794678 -2.105902 1.229861 8 1 0 -3.502580 -1.851195 -0.819040 9 1 0 -1.383453 -2.615957 0.245336 10 6 0 0.533452 -1.056628 1.197627 11 6 0 -0.078756 1.790886 0.944023 12 1 0 -2.393297 2.266621 -0.231043 13 1 0 -3.995792 0.546191 -1.067067 14 1 0 0.809795 1.609981 1.534836 15 8 0 1.470914 1.181762 -0.597964 16 8 0 3.214356 -0.671625 -0.155013 17 16 0 1.971534 -0.159532 -0.619139 18 1 0 -0.225885 2.839863 0.720244 19 1 0 1.194231 -0.454759 1.809896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349925 0.000000 3 C 2.463512 1.467934 0.000000 4 C 2.860246 2.512553 1.475291 0.000000 5 C 2.432513 2.828561 2.517603 1.466523 0.000000 6 C 1.453826 2.439390 2.871185 2.463010 1.349472 7 H 4.047766 2.703657 2.143913 3.479041 4.657542 8 H 1.089920 2.134841 3.464553 3.948858 3.391275 9 H 2.131823 1.089560 2.185783 3.485737 3.918063 10 C 3.683564 2.449094 1.356332 2.482397 3.778576 11 C 4.212436 3.771670 2.477181 1.353796 2.442625 12 H 3.437191 3.919190 3.489651 2.184667 1.090831 13 H 2.182925 3.396266 3.957883 3.463697 2.135679 14 H 4.925730 4.227483 2.782796 2.159241 3.456223 15 O 4.835220 4.192690 3.046891 2.698885 3.695799 16 O 6.004950 4.920598 3.941960 4.478425 5.723268 17 S 4.841328 3.924834 2.949160 3.294779 4.409801 18 H 4.864602 4.648461 3.472613 2.142883 2.697917 19 H 4.605601 3.451658 2.157307 2.795425 4.237822 6 7 8 9 10 6 C 0.000000 7 H 4.879215 0.000000 8 H 2.181646 4.767525 0.000000 9 H 3.441057 2.444115 2.491677 0.000000 10 C 4.225516 1.081783 4.581248 2.648186 0.000000 11 C 3.678419 4.003692 5.300539 4.648727 2.923603 12 H 2.132427 5.605032 4.304958 5.008622 4.653057 13 H 1.087978 5.937851 2.460129 4.306495 5.311489 14 H 4.610403 3.728408 6.009746 4.932717 2.702014 15 O 4.623018 3.821908 5.829523 4.825063 3.018837 16 O 6.360919 3.135262 6.851973 5.008048 3.027393 17 S 5.051861 2.931237 5.733027 4.247031 2.484653 18 H 4.040877 5.075613 5.925550 5.597452 3.998391 19 H 4.935449 1.795092 5.560699 3.709862 1.083397 11 12 13 14 15 11 C 0.000000 12 H 2.638977 0.000000 13 H 4.575688 2.495357 0.000000 14 H 1.082271 3.716087 5.567335 0.000000 15 O 2.269413 4.030344 5.523484 2.273606 0.000000 16 O 4.256341 6.331260 7.368932 3.720649 2.582798 17 S 3.232847 5.008851 6.025584 3.020004 1.431831 18 H 1.082624 2.435411 4.761051 1.802444 2.714055 19 H 2.722712 4.943855 6.017903 2.118160 2.924473 16 17 18 19 16 O 0.000000 17 S 1.422061 0.000000 18 H 4.993184 3.952084 0.000000 19 H 2.826447 2.567405 3.749481 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9399594 0.6760883 0.5840940 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4007488946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000461 0.000092 0.000451 Rot= 1.000000 -0.000055 0.000055 -0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579347657430E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.74D-05 Max=6.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.26D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.56D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000040 -0.000145868 -0.000365164 2 6 -0.000087558 -0.000035234 -0.000096012 3 6 -0.000483904 0.000084592 0.000588542 4 6 -0.000763594 0.000226837 0.000695333 5 6 -0.000641592 0.000004593 0.000222664 6 6 -0.000203699 -0.000149645 -0.000290611 7 1 -0.000168549 -0.000014340 0.000304255 8 1 0.000021057 -0.000014561 -0.000061601 9 1 0.000008177 -0.000000842 -0.000027621 10 6 -0.001607681 -0.000183846 0.002594477 11 6 -0.002225250 0.000748432 0.002480497 12 1 -0.000069562 -0.000003534 0.000013221 13 1 0.000000935 -0.000027352 -0.000061758 14 1 -0.000126778 0.000078803 0.000010928 15 8 0.002584422 0.000098432 -0.002862883 16 8 0.000402762 -0.001271799 -0.000288740 17 16 0.003778331 0.000569819 -0.003354597 18 1 -0.000332064 0.000022133 0.000434730 19 1 -0.000085411 0.000013381 0.000064341 ------------------------------------------------------------------- Cartesian Forces: Max 0.003778331 RMS 0.001080726 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000611 at pt 67 Maximum DWI gradient std dev = 0.011759104 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 1.34585 # 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 -2.765013 -1.145083 -0.441533 2 6 0 -1.617776 -1.557341 0.137279 3 6 0 -0.639918 -0.607772 0.684306 4 6 0 -0.950032 0.830541 0.554464 5 6 0 -2.198434 1.199349 -0.122813 6 6 0 -3.062870 0.271468 -0.582854 7 1 0 0.783903 -2.106617 1.249670 8 1 0 -3.500975 -1.852351 -0.823585 9 1 0 -1.382814 -2.615981 0.243532 10 6 0 0.523742 -1.057381 1.212435 11 6 0 -0.092016 1.794545 0.958097 12 1 0 -2.398299 2.266382 -0.229765 13 1 0 -3.995948 0.544312 -1.071431 14 1 0 0.804489 1.613512 1.536232 15 8 0 1.482170 1.181880 -0.610161 16 8 0 3.216172 -0.677368 -0.156272 17 16 0 1.979671 -0.158069 -0.626399 18 1 0 -0.247878 2.844874 0.747679 19 1 0 1.190036 -0.451762 1.814293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349494 0.000000 3 C 2.464192 1.468716 0.000000 4 C 2.861688 2.514340 1.477083 0.000000 5 C 2.432890 2.829161 2.519146 1.467389 0.000000 6 C 1.454409 2.439556 2.872185 2.463765 1.349018 7 H 4.047163 2.703180 2.143232 3.480911 4.659126 8 H 1.089877 2.134649 3.465307 3.950220 3.391249 9 H 2.131509 1.089594 2.186110 3.487477 3.918697 10 C 3.682284 2.447861 1.354686 2.483784 3.779677 11 C 4.212516 3.773172 2.479171 1.352189 2.441233 12 H 3.437647 3.919795 3.491158 2.184978 1.090845 13 H 2.183123 3.396119 3.958894 3.464544 2.135417 14 H 4.925723 4.228327 2.783199 2.157604 3.455649 15 O 4.845798 4.203768 3.062965 2.719447 3.712770 16 O 6.006222 4.922152 3.947258 4.487336 5.730719 17 S 4.849783 3.934818 2.963516 3.309825 4.421848 18 H 4.865177 4.650668 3.475410 2.141936 2.696327 19 H 4.605634 3.452317 2.156373 2.794881 4.237957 6 7 8 9 10 6 C 0.000000 7 H 4.879661 0.000000 8 H 2.181856 4.766888 0.000000 9 H 3.441346 2.442628 2.491681 0.000000 10 C 4.225244 1.081650 4.579924 2.646312 0.000000 11 C 3.676991 4.008905 5.300494 4.650753 2.928708 12 H 2.132137 5.606983 4.304936 5.009260 4.654639 13 H 1.088019 5.938174 2.459760 4.306396 5.311220 14 H 4.609563 3.731206 6.009822 4.933962 2.705056 15 O 4.635405 3.841973 5.838136 4.833288 3.042158 16 O 6.364639 3.152040 6.851712 5.006869 3.044166 17 S 5.060989 2.957420 5.739943 4.254928 2.511931 18 H 4.039420 5.082699 5.925828 5.600284 4.004870 19 H 4.935239 1.795074 5.561082 3.710889 1.083030 11 12 13 14 15 11 C 0.000000 12 H 2.636775 0.000000 13 H 4.574139 2.495277 0.000000 14 H 1.082005 3.715216 5.566623 0.000000 15 O 2.304963 4.047083 5.534350 2.291847 0.000000 16 O 4.277415 6.339822 7.371885 3.732146 2.582553 17 S 3.258100 5.020149 6.033192 3.032577 1.429417 18 H 1.082478 2.431946 4.759178 1.801539 2.757235 19 H 2.724450 4.943948 6.017807 2.119274 2.938044 16 17 18 19 16 O 0.000000 17 S 1.421135 0.000000 18 H 5.022246 3.983431 0.000000 19 H 2.835357 2.582006 3.751409 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9260953 0.6728018 0.5823751 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0017959602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 0.000092 0.000472 Rot= 1.000000 -0.000055 0.000059 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634352636797E-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=1.42D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.08D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.26D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.74D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020711 -0.000151642 -0.000406653 2 6 -0.000089016 -0.000015170 -0.000078576 3 6 -0.000517111 0.000110189 0.000622600 4 6 -0.000804738 0.000220272 0.000723065 5 6 -0.000689431 -0.000013418 0.000272914 6 6 -0.000217765 -0.000164384 -0.000296118 7 1 -0.000163241 -0.000002502 0.000296700 8 1 0.000027165 -0.000016287 -0.000069637 9 1 0.000010322 0.000001634 -0.000025515 10 6 -0.001561195 -0.000063535 0.002493842 11 6 -0.002124440 0.000655023 0.002350313 12 1 -0.000075917 -0.000005094 0.000022403 13 1 0.000000197 -0.000028433 -0.000062444 14 1 -0.000124563 0.000070116 0.000033955 15 8 0.002514420 0.000138444 -0.002749319 16 8 0.000392807 -0.001350771 -0.000301199 17 16 0.003800246 0.000579785 -0.003309254 18 1 -0.000309296 0.000012220 0.000405265 19 1 -0.000089157 0.000023553 0.000077659 ------------------------------------------------------------------- Cartesian Forces: Max 0.003800246 RMS 0.001060087 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= -0.0000097890 Current lowest Hessian eigenvalue = 0.0000444234 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000390 at pt 33 Maximum DWI gradient std dev = 0.009894911 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 1.61506 # 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 -2.764694 -1.146160 -0.444026 2 6 0 -1.618504 -1.557418 0.136740 3 6 0 -0.642729 -0.607280 0.688259 4 6 0 -0.954616 0.832238 0.558966 5 6 0 -2.202874 1.199191 -0.121158 6 6 0 -3.064167 0.270620 -0.584608 7 1 0 0.773221 -2.106651 1.269549 8 1 0 -3.498914 -1.853671 -0.828852 9 1 0 -1.382022 -2.615865 0.241825 10 6 0 0.514181 -1.057465 1.227066 11 6 0 -0.104894 1.797845 0.971808 12 1 0 -2.403902 2.266043 -0.227815 13 1 0 -3.996177 0.542286 -1.075953 14 1 0 0.798354 1.616857 1.538935 15 8 0 1.493426 1.182242 -0.622189 16 8 0 3.217990 -0.683611 -0.157621 17 16 0 1.988079 -0.156582 -0.633751 18 1 0 -0.269006 2.849236 0.774049 19 1 0 1.185126 -0.448338 1.819532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349138 0.000000 3 C 2.464792 1.469378 0.000000 4 C 2.862942 2.515845 1.478580 0.000000 5 C 2.433220 2.829645 2.520425 1.468118 0.000000 6 C 1.454893 2.439674 2.873023 2.464423 1.348649 7 H 4.046693 2.702825 2.142645 3.482444 4.660450 8 H 1.089835 2.134497 3.465965 3.951405 3.391241 9 H 2.131245 1.089622 2.186383 3.488935 3.919209 10 C 3.681228 2.446857 1.353300 2.484894 3.780554 11 C 4.212635 3.774407 2.480785 1.350876 2.440181 12 H 3.438030 3.920282 3.492407 2.185235 1.090854 13 H 2.183285 3.395984 3.959742 3.465274 2.135203 14 H 4.925618 4.228874 2.783371 2.156124 3.455101 15 O 4.856417 4.214952 3.079419 2.740537 3.730141 16 O 6.007369 4.923602 3.953036 4.496880 5.738644 17 S 4.858406 3.945052 2.978589 3.325627 4.434519 18 H 4.865733 4.652516 3.477719 2.141169 2.695160 19 H 4.605620 3.452852 2.155480 2.794172 4.237826 6 7 8 9 10 6 C 0.000000 7 H 4.880048 0.000000 8 H 2.182034 4.766385 0.000000 9 H 3.441569 2.441432 2.491690 0.000000 10 C 4.224991 1.081526 4.578829 2.644787 0.000000 11 C 3.675887 4.013082 5.300502 4.652394 2.932781 12 H 2.131892 5.608624 4.304921 5.009773 4.655920 13 H 1.088055 5.938468 2.459459 4.306304 5.310972 14 H 4.608781 3.733325 6.009783 4.934822 2.707400 15 O 4.648024 3.861889 5.846618 4.841522 3.065118 16 O 6.368545 3.168399 6.851014 5.005324 3.060671 17 S 5.070513 2.983488 5.746762 4.262896 2.539016 18 H 4.038333 5.088474 5.926123 5.602624 4.010102 19 H 4.934904 1.795034 5.561396 3.711816 1.082690 11 12 13 14 15 11 C 0.000000 12 H 2.635099 0.000000 13 H 4.572947 2.495199 0.000000 14 H 1.081779 3.714471 5.565956 0.000000 15 O 2.339748 4.064397 5.545375 2.311379 0.000000 16 O 4.298231 6.349099 7.374982 3.745009 2.582895 17 S 3.283008 5.032235 6.041132 3.046489 1.427328 18 H 1.082342 2.429326 4.757765 1.800851 2.799021 19 H 2.725459 4.943746 6.017563 2.119755 2.952261 16 17 18 19 16 O 0.000000 17 S 1.420260 0.000000 18 H 5.050560 4.013885 0.000000 19 H 2.845527 2.597779 3.752536 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9125082 0.6694459 0.5806242 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6036651686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 0.000062 -0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687273273059E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043067 -0.000153340 -0.000437671 2 6 -0.000086768 0.000001418 -0.000058226 3 6 -0.000540551 0.000130921 0.000642260 4 6 -0.000829043 0.000208157 0.000732924 5 6 -0.000719444 -0.000027599 0.000314004 6 6 -0.000225316 -0.000174480 -0.000292225 7 1 -0.000152420 0.000008163 0.000279487 8 1 0.000032835 -0.000017203 -0.000075823 9 1 0.000011932 0.000003676 -0.000022544 10 6 -0.001474068 0.000044982 0.002333464 11 6 -0.001982635 0.000561637 0.002172967 12 1 -0.000080657 -0.000006386 0.000030799 13 1 -0.000000701 -0.000028955 -0.000060974 14 1 -0.000120871 0.000060833 0.000052240 15 8 0.002404613 0.000168036 -0.002575205 16 8 0.000367389 -0.001386974 -0.000308375 17 16 0.003723130 0.000569924 -0.003178596 18 1 -0.000280044 0.000005399 0.000365540 19 1 -0.000090449 0.000031794 0.000085953 ------------------------------------------------------------------- Cartesian Forces: Max 0.003723130 RMS 0.001016063 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 = 0.000000236 at pt 33 Maximum DWI gradient std dev = 0.008551353 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 1.88428 # 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 -2.764242 -1.147272 -0.446845 2 6 0 -1.619216 -1.557407 0.136324 3 6 0 -0.645911 -0.606584 0.692500 4 6 0 -0.959658 0.833863 0.563732 5 6 0 -2.207675 1.198966 -0.119147 6 6 0 -3.065591 0.269624 -0.586430 7 1 0 0.762787 -2.106008 1.289222 8 1 0 -3.496371 -1.855146 -0.834860 9 1 0 -1.381088 -2.615623 0.240246 10 6 0 0.504785 -1.056914 1.241451 11 6 0 -0.117439 1.800836 0.985132 12 1 0 -2.410141 2.265613 -0.225168 13 1 0 -3.996497 0.540102 -1.080586 14 1 0 0.791474 1.619999 1.542814 15 8 0 1.504752 1.182811 -0.634018 16 8 0 3.219783 -0.690323 -0.159067 17 16 0 1.996724 -0.155077 -0.641165 18 1 0 -0.289169 2.853019 0.799114 19 1 0 1.179597 -0.444469 1.825475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348844 0.000000 3 C 2.465315 1.469939 0.000000 4 C 2.864033 2.517115 1.479833 0.000000 5 C 2.433513 2.830042 2.521486 1.468731 0.000000 6 C 1.455298 2.439758 2.873719 2.464994 1.348350 7 H 4.046360 2.702605 2.142143 3.483675 4.661545 8 H 1.089796 2.134375 3.466534 3.952435 3.391250 9 H 2.131024 1.089645 2.186608 3.490157 3.919630 10 C 3.680359 2.446054 1.352125 2.485745 3.781224 11 C 4.212774 3.775395 2.482053 1.349795 2.439420 12 H 3.438360 3.920679 3.493443 2.185446 1.090858 13 H 2.183417 3.395862 3.960449 3.465901 2.135029 14 H 4.925408 4.229132 2.783304 2.154779 3.454603 15 O 4.867097 4.226275 3.096278 2.762189 3.747996 16 O 6.008342 4.924938 3.959264 4.507029 5.747027 17 S 4.867135 3.955508 2.994334 3.342151 4.447798 18 H 4.866285 4.654050 3.479582 2.140550 2.694395 19 H 4.605566 3.453291 2.154621 2.793303 4.237458 6 7 8 9 10 6 C 0.000000 7 H 4.880387 0.000000 8 H 2.182187 4.766034 0.000000 9 H 3.441744 2.440544 2.491707 0.000000 10 C 4.224741 1.081409 4.577935 2.643577 0.000000 11 C 3.675054 4.016304 5.300543 4.653684 2.935915 12 H 2.131689 5.609984 4.304913 5.010193 4.656925 13 H 1.088087 5.938743 2.459211 4.306224 5.310730 14 H 4.608052 3.734736 6.009624 4.935301 2.709035 15 O 4.660924 3.881455 5.854977 4.849795 3.087667 16 O 6.372604 3.184107 6.849835 5.003424 3.076858 17 S 5.080394 3.009173 5.753420 4.270923 2.565820 18 H 4.037596 5.093012 5.926452 5.604522 4.014175 19 H 4.934455 1.794995 5.561661 3.712676 1.082379 11 12 13 14 15 11 C 0.000000 12 H 2.633881 0.000000 13 H 4.572060 2.495127 0.000000 14 H 1.081589 3.713882 5.565346 0.000000 15 O 2.373837 4.082402 5.556640 2.332058 0.000000 16 O 4.318809 6.359086 7.378201 3.759078 2.583707 17 S 3.307585 5.045122 6.049386 3.061582 1.425494 18 H 1.082213 2.427493 4.756800 1.800339 2.839298 19 H 2.725779 4.943269 6.017186 2.119567 2.966963 16 17 18 19 16 O 0.000000 17 S 1.419430 0.000000 18 H 5.078005 4.043310 0.000000 19 H 2.856783 2.614528 3.752882 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8992153 0.6660327 0.5788421 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2073208802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000483 0.000093 0.000488 Rot= 1.000000 -0.000053 0.000065 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737251399505E-02 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.16D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065059 -0.000152204 -0.000457775 2 6 -0.000082497 0.000014195 -0.000037670 3 6 -0.000553628 0.000146041 0.000649396 4 6 -0.000838098 0.000194002 0.000729233 5 6 -0.000734946 -0.000038475 0.000345172 6 6 -0.000227352 -0.000180128 -0.000281400 7 1 -0.000138426 0.000016804 0.000256428 8 1 0.000037806 -0.000017384 -0.000080025 9 1 0.000013030 0.000005263 -0.000019179 10 6 -0.001364969 0.000134234 0.002141742 11 6 -0.001825452 0.000478141 0.001975085 12 1 -0.000083882 -0.000007495 0.000037918 13 1 -0.000001616 -0.000029032 -0.000058065 14 1 -0.000115956 0.000052167 0.000065351 15 8 0.002278590 0.000188570 -0.002370529 16 8 0.000332724 -0.001388454 -0.000311109 17 16 0.003578348 0.000544153 -0.002996600 18 1 -0.000249154 0.000001672 0.000321972 19 1 -0.000089582 0.000037930 0.000090056 ------------------------------------------------------------------- Cartesian Forces: Max 0.003578348 RMS 0.000958744 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 = 0.000000130 at pt 33 Maximum DWI gradient std dev = 0.007523311 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 2.15349 # 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 -2.763637 -1.148422 -0.449980 2 6 0 -1.619913 -1.557322 0.136033 3 6 0 -0.649441 -0.605704 0.697033 4 6 0 -0.965141 0.835439 0.568763 5 6 0 -2.212847 1.198680 -0.116785 6 6 0 -3.067137 0.268491 -0.588302 7 1 0 0.752723 -2.104722 1.308450 8 1 0 -3.493334 -1.856765 -0.841600 9 1 0 -1.380020 -2.615270 0.238820 10 6 0 0.495572 -1.055780 1.255525 11 6 0 -0.129704 1.803579 0.998046 12 1 0 -2.417034 2.265097 -0.221816 13 1 0 -3.996920 0.537753 -1.085289 14 1 0 0.783933 1.622964 1.547718 15 8 0 1.516216 1.183564 -0.645620 16 8 0 3.221531 -0.697467 -0.160614 17 16 0 2.005566 -0.153568 -0.648613 18 1 0 -0.308357 2.856321 0.822728 19 1 0 1.173544 -0.440172 1.831998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348598 0.000000 3 C 2.465767 1.470412 0.000000 4 C 2.864984 2.518191 1.480882 0.000000 5 C 2.433779 2.830377 2.522368 1.469248 0.000000 6 C 1.455640 2.439817 2.874292 2.465485 1.348107 7 H 4.046155 2.702518 2.141716 3.484643 4.662441 8 H 1.089758 2.134277 3.467026 3.953333 3.391275 9 H 2.130842 1.089664 2.186792 3.491186 3.919983 10 C 3.679644 2.445421 1.351124 2.486369 3.781713 11 C 4.212920 3.776167 2.483018 1.348901 2.438900 12 H 3.438649 3.921013 3.494305 2.185619 1.090857 13 H 2.183527 3.395752 3.961033 3.466438 2.134887 14 H 4.925103 4.229131 2.783018 2.153557 3.454168 15 O 4.877866 4.237775 3.113562 2.784430 3.766404 16 O 6.009104 4.926147 3.965905 4.517744 5.755845 17 S 4.875910 3.966144 3.010691 3.359351 4.461661 18 H 4.866843 4.655317 3.481057 2.140054 2.693983 19 H 4.605479 3.453653 2.153792 2.792296 4.236889 6 7 8 9 10 6 C 0.000000 7 H 4.880689 0.000000 8 H 2.182318 4.765836 0.000000 9 H 3.441885 2.439950 2.491733 0.000000 10 C 4.224486 1.081299 4.577214 2.642640 0.000000 11 C 3.674439 4.018686 5.300605 4.654668 2.938230 12 H 2.131521 5.611095 4.304915 5.010545 4.657685 13 H 1.088116 5.939004 2.459003 4.306157 5.310484 14 H 4.607376 3.735487 6.009356 4.935436 2.710018 15 O 4.674159 3.900530 5.863241 4.858143 3.109779 16 O 6.376780 3.198989 6.848147 5.001178 3.092683 17 S 5.090588 3.034257 5.759864 4.278985 2.592260 18 H 4.037170 5.096446 5.926824 5.606043 4.017232 19 H 4.933906 1.794970 5.561889 3.713482 1.082099 11 12 13 14 15 11 C 0.000000 12 H 2.633048 0.000000 13 H 4.571428 2.495063 0.000000 14 H 1.081432 3.713459 5.564797 0.000000 15 O 2.407303 4.101192 5.568218 2.353730 0.000000 16 O 4.339181 6.369768 7.381519 3.774212 2.584880 17 S 3.331860 5.058803 6.057925 3.077714 1.423866 18 H 1.082091 2.426343 4.756237 1.799966 2.878060 19 H 2.725500 4.942558 6.016693 2.118760 2.982036 16 17 18 19 16 O 0.000000 17 S 1.418640 0.000000 18 H 5.104555 4.071673 0.000000 19 H 2.868964 2.632078 3.752536 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8862229 0.6625745 0.5770289 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8133724549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 0.000066 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783878206516E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.73D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.62D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084893 -0.000149014 -0.000467004 2 6 -0.000077039 0.000023661 -0.000018873 3 6 -0.000556448 0.000155920 0.000645055 4 6 -0.000833841 0.000179675 0.000714965 5 6 -0.000738555 -0.000046823 0.000366599 6 6 -0.000225090 -0.000181948 -0.000265681 7 1 -0.000123123 0.000023133 0.000230602 8 1 0.000041876 -0.000016949 -0.000082161 9 1 0.000013700 0.000006449 -0.000015793 10 6 -0.001246690 0.000201835 0.001938546 11 6 -0.001668513 0.000408972 0.001774315 12 1 -0.000085707 -0.000008510 0.000043511 13 1 -0.000002448 -0.000028752 -0.000054285 14 1 -0.000110257 0.000044854 0.000073589 15 8 0.002150034 0.000202056 -0.002155396 16 8 0.000293545 -0.001363020 -0.000309972 17 16 0.003390324 0.000506097 -0.002787935 18 1 -0.000219701 0.000000388 0.000278979 19 1 -0.000086959 0.000041975 0.000090937 ------------------------------------------------------------------- Cartesian Forces: Max 0.003390324 RMS 0.000895003 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006718375 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 2.42271 # 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 -2.762874 -1.149612 -0.453409 2 6 0 -1.620590 -1.557172 0.135865 3 6 0 -0.653291 -0.604657 0.701843 4 6 0 -0.971040 0.836984 0.574049 5 6 0 -2.218386 1.198336 -0.114086 6 6 0 -3.068797 0.267227 -0.590206 7 1 0 0.743113 -2.102850 1.327044 8 1 0 -3.489810 -1.858515 -0.849028 9 1 0 -1.378826 -2.614817 0.237557 10 6 0 0.486562 -1.054125 1.269235 11 6 0 -0.141747 1.806144 1.010538 12 1 0 -2.424583 2.264494 -0.217776 13 1 0 -3.997453 0.535237 -1.090026 14 1 0 0.775807 1.625813 1.553485 15 8 0 1.527883 1.184483 -0.656971 16 8 0 3.223213 -0.705000 -0.162262 17 16 0 2.014565 -0.152072 -0.656072 18 1 0 -0.326638 2.859249 0.844840 19 1 0 1.167053 -0.435493 1.838994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348392 0.000000 3 C 2.466156 1.470811 0.000000 4 C 2.865816 2.519108 1.481764 0.000000 5 C 2.434023 2.830664 2.523103 1.469686 0.000000 6 C 1.455931 2.439859 2.874760 2.465907 1.347908 7 H 4.046062 2.702548 2.141355 3.485390 4.663171 8 H 1.089722 2.134199 3.467449 3.954120 3.391312 9 H 2.130692 1.089681 2.186940 3.492054 3.920287 10 C 3.679057 2.444929 1.350267 2.486802 3.782050 11 C 4.213068 3.776761 2.483733 1.348154 2.438573 12 H 3.438907 3.921300 3.495025 2.185763 1.090853 13 H 2.183617 3.395653 3.961512 3.466897 2.134769 14 H 4.924721 4.228920 2.782555 2.152446 3.453798 15 O 4.888765 4.249487 3.131280 2.807273 3.785425 16 O 6.009632 4.927221 3.972911 4.528976 5.765068 17 S 4.884678 3.976911 3.027576 3.377169 4.476072 18 H 4.867408 4.656364 3.482211 2.139658 2.693859 19 H 4.605367 3.453950 2.152994 2.791188 4.236168 6 7 8 9 10 6 C 0.000000 7 H 4.880960 0.000000 8 H 2.182434 4.765776 0.000000 9 H 3.442001 2.439614 2.491769 0.000000 10 C 4.224225 1.081195 4.576639 2.641930 0.000000 11 C 3.673999 4.020371 5.300682 4.655400 2.939870 12 H 2.131383 5.611992 4.304926 5.010849 4.658240 13 H 1.088141 5.939250 2.458827 4.306103 5.310234 14 H 4.606751 3.735676 6.009002 4.935286 2.710448 15 O 4.687780 3.919022 5.871453 4.866602 3.131451 16 O 6.381046 3.212929 6.845942 4.998601 3.108107 17 S 5.101051 3.058574 5.766049 4.287048 2.618263 18 H 4.037000 5.098952 5.927237 5.607253 4.019440 19 H 4.933281 1.794964 5.562089 3.714236 1.081849 11 12 13 14 15 11 C 0.000000 12 H 2.632524 0.000000 13 H 4.571000 2.495009 0.000000 14 H 1.081303 3.713190 5.564308 0.000000 15 O 2.440228 4.120837 5.580178 2.376237 0.000000 16 O 4.359387 6.381111 7.384914 3.790286 2.586315 17 S 3.355872 5.073256 6.066718 3.094760 1.422406 18 H 1.081976 2.425749 4.756009 1.799702 2.915394 19 H 2.724745 4.941668 6.016112 2.117445 2.997393 16 17 18 19 16 O 0.000000 17 S 1.417888 0.000000 18 H 5.130260 4.099027 0.000000 19 H 2.881919 2.650276 3.751638 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8735305 0.6590831 0.5751844 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4221730074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 0.000067 -0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827036584838E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.23D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.58D-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 0.000101254 -0.000144322 -0.000465850 2 6 -0.000070720 0.000030573 -0.000003208 3 6 -0.000549702 0.000161415 0.000630287 4 6 -0.000818449 0.000166140 0.000692321 5 6 -0.000732483 -0.000053332 0.000378872 6 6 -0.000219819 -0.000180716 -0.000246631 7 1 -0.000107870 0.000027267 0.000204302 8 1 0.000044925 -0.000016041 -0.000082270 9 1 0.000014065 0.000007313 -0.000012674 10 6 -0.001127770 0.000248810 0.001737275 11 6 -0.001520712 0.000354758 0.001581982 12 1 -0.000086258 -0.000009489 0.000047497 13 1 -0.000003163 -0.000028194 -0.000050035 14 1 -0.000104208 0.000039177 0.000077709 15 8 0.002026209 0.000210285 -0.001942933 16 8 0.000253210 -0.001317949 -0.000305450 17 16 0.003177918 0.000459492 -0.002569957 18 1 -0.000193321 0.000000694 0.000239265 19 1 -0.000083107 0.000044120 0.000089496 ------------------------------------------------------------------- Cartesian Forces: Max 0.003177918 RMS 0.000829444 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006101186 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 2.69193 # 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 -2.761951 -1.150841 -0.457095 2 6 0 -1.621242 -1.556964 0.135810 3 6 0 -0.657419 -0.603455 0.706898 4 6 0 -0.977324 0.838514 0.579570 5 6 0 -2.224283 1.197936 -0.111069 6 6 0 -3.070569 0.265840 -0.592122 7 1 0 0.734006 -2.100461 1.344872 8 1 0 -3.485826 -1.860384 -0.857063 9 1 0 -1.377507 -2.614271 0.236454 10 6 0 0.477770 -1.052018 1.282542 11 6 0 -0.153626 1.808600 1.022610 12 1 0 -2.432774 2.263802 -0.213085 13 1 0 -3.998103 0.532555 -1.094762 14 1 0 0.767165 1.628626 1.559960 15 8 0 1.539811 1.185558 -0.668049 16 8 0 3.224815 -0.712877 -0.164008 17 16 0 2.023677 -0.150610 -0.663520 18 1 0 -0.344134 2.861906 0.865475 19 1 0 1.160206 -0.430492 1.846374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348217 0.000000 3 C 2.466489 1.471148 0.000000 4 C 2.866548 2.519894 1.482507 0.000000 5 C 2.434251 2.830916 2.523716 1.470058 0.000000 6 C 1.456181 2.439887 2.875138 2.466271 1.347745 7 H 4.046057 2.702668 2.141051 3.485960 4.663761 8 H 1.089688 2.134136 3.467813 3.954812 3.391359 9 H 2.130569 1.089694 2.187058 3.492792 3.920552 10 C 3.678573 2.444548 1.349529 2.487082 3.782266 11 C 4.213215 3.777212 2.484249 1.347528 2.438393 12 H 3.439140 3.921551 3.495628 2.185882 1.090846 13 H 2.183692 3.395566 3.961902 3.467290 2.134671 14 H 4.924288 4.228555 2.781968 2.151438 3.453490 15 O 4.899840 4.261440 3.149424 2.830718 3.805100 16 O 6.009915 4.928147 3.980224 4.540671 5.774658 17 S 4.893395 3.987755 3.044896 3.395534 4.490985 18 H 4.867974 4.657234 3.483105 2.139343 2.693955 19 H 4.605235 3.454189 2.152228 2.790019 4.235343 6 7 8 9 10 6 C 0.000000 7 H 4.881201 0.000000 8 H 2.182535 4.765830 0.000000 9 H 3.442098 2.439483 2.491814 0.000000 10 C 4.223958 1.081099 4.576184 2.641399 0.000000 11 C 3.673694 4.021505 5.300771 4.655933 2.940979 12 H 2.131268 5.612710 4.304943 5.011115 4.658629 13 H 1.088165 5.939482 2.458675 4.306062 5.309979 14 H 4.606175 3.735433 6.008588 4.934923 2.710455 15 O 4.701835 3.936890 5.879670 4.875200 3.152695 16 O 6.385376 3.225870 6.843230 4.995702 3.123104 17 S 5.111739 3.082014 5.771950 4.295071 2.643771 18 H 4.037028 5.100715 5.927680 5.608212 4.020979 19 H 4.932606 1.794979 5.562264 3.714933 1.081629 11 12 13 14 15 11 C 0.000000 12 H 2.632236 0.000000 13 H 4.570729 2.494960 0.000000 14 H 1.081199 3.713051 5.563875 0.000000 15 O 2.472699 4.141381 5.592584 2.399441 0.000000 16 O 4.379471 6.393069 7.388365 3.807196 2.587924 17 S 3.379673 5.088441 6.075732 3.112615 1.421089 18 H 1.081868 2.425580 4.756038 1.799520 2.951455 19 H 2.723651 4.940657 6.015471 2.115770 3.012979 16 17 18 19 16 O 0.000000 17 S 1.417176 0.000000 18 H 5.155221 4.125483 0.000000 19 H 2.895511 2.668986 3.750345 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8611340 0.6555696 0.5733083 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0339041955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 0.000100 0.000469 Rot= 1.000000 -0.000048 0.000068 -0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.866790973930E-02 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.15D-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 0.000113384 -0.000138550 -0.000455316 2 6 -0.000063593 0.000035625 0.000008506 3 6 -0.000534630 0.000163495 0.000606484 4 6 -0.000794231 0.000153830 0.000663131 5 6 -0.000718628 -0.000058470 0.000382760 6 6 -0.000212773 -0.000177218 -0.000225386 7 1 -0.000093537 0.000029570 0.000179084 8 1 0.000046900 -0.000014820 -0.000080521 9 1 0.000014254 0.000007938 -0.000010030 10 6 -0.001013678 0.000278163 0.001546411 11 6 -0.001386388 0.000313796 0.001404819 12 1 -0.000085679 -0.000010453 0.000049906 13 1 -0.000003778 -0.000027434 -0.000045569 14 1 -0.000098165 0.000035049 0.000078687 15 8 0.001910352 0.000214592 -0.001741296 16 8 0.000213897 -0.001259709 -0.000298051 17 16 0.002955412 0.000408080 -0.002354317 18 1 -0.000170618 0.000001817 0.000204195 19 1 -0.000078502 0.000044699 0.000086503 ------------------------------------------------------------------- Cartesian Forces: Max 0.002955412 RMS 0.000765067 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005658001 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 2.96115 # 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 -2.760881 -1.152108 -0.460989 2 6 0 -1.621857 -1.556703 0.135850 3 6 0 -0.661780 -0.602113 0.712151 4 6 0 -0.983956 0.840039 0.585293 5 6 0 -2.230520 1.197479 -0.107763 6 6 0 -3.072451 0.264337 -0.594027 7 1 0 0.725422 -2.097630 1.361852 8 1 0 -3.481425 -1.862359 -0.865598 9 1 0 -1.376058 -2.613639 0.235490 10 6 0 0.469204 -1.049525 1.295420 11 6 0 -0.165399 1.811010 1.034276 12 1 0 -2.441575 2.263018 -0.207805 13 1 0 -3.998878 0.529708 -1.099458 14 1 0 0.758061 1.631484 1.567008 15 8 0 1.552053 1.186783 -0.678840 16 8 0 3.226324 -0.721054 -0.165843 17 16 0 2.032866 -0.149202 -0.670941 18 1 0 -0.360994 2.864385 0.884722 19 1 0 1.153072 -0.425231 1.854064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348069 0.000000 3 C 2.466775 1.471432 0.000000 4 C 2.867197 2.520573 1.483136 0.000000 5 C 2.434462 2.831136 2.524229 1.470378 0.000000 6 C 1.456397 2.439903 2.875443 2.466585 1.347610 7 H 4.046118 2.702851 2.140797 3.486390 4.664236 8 H 1.089656 2.134084 3.468128 3.955426 3.391413 9 H 2.130468 1.089707 2.187153 3.493423 3.920784 10 C 3.678171 2.444252 1.348890 2.487249 3.782388 11 C 4.213361 3.777556 2.484617 1.346999 2.438319 12 H 3.439352 3.921773 3.496136 2.185984 1.090838 13 H 2.183754 3.395486 3.962218 3.467629 2.134589 14 H 4.923831 4.228092 2.781310 2.150528 3.453235 15 O 4.911137 4.273656 3.167974 2.854751 3.825455 16 O 6.009953 4.928913 3.987777 4.552765 5.784573 17 S 4.902031 3.998620 3.062545 3.414372 4.506349 18 H 4.868533 4.657961 3.483800 2.139092 2.694204 19 H 4.605089 3.454377 2.151497 2.788830 4.234459 6 7 8 9 10 6 C 0.000000 7 H 4.881413 0.000000 8 H 2.182624 4.765967 0.000000 9 H 3.442179 2.439503 2.491864 0.000000 10 C 4.223691 1.081011 4.575824 2.641003 0.000000 11 C 3.673488 4.022230 5.300867 4.656316 2.941697 12 H 2.131173 5.613283 4.304964 5.011349 4.658890 13 H 1.088187 5.939694 2.458543 4.306031 5.309725 14 H 4.605647 3.734896 6.008141 4.934418 2.710168 15 O 4.716369 3.954125 5.887958 4.883958 3.173537 16 O 6.389750 3.237796 6.840039 4.992482 3.137657 17 S 5.122615 3.104517 5.777560 4.303003 2.668744 18 H 4.037196 5.101916 5.928138 5.608976 4.022014 19 H 4.931906 1.795014 5.562415 3.715564 1.081435 11 12 13 14 15 11 C 0.000000 12 H 2.632119 0.000000 13 H 4.570571 2.494916 0.000000 14 H 1.081116 3.713013 5.563491 0.000000 15 O 2.504809 4.162838 5.605489 2.423225 0.000000 16 O 4.399479 6.405585 7.391860 3.824857 2.589631 17 S 3.403317 5.104304 6.084939 3.131196 1.419894 18 H 1.081768 2.425712 4.756248 1.799400 2.986440 19 H 2.722351 4.939582 6.014798 2.113886 3.028758 16 17 18 19 16 O 0.000000 17 S 1.416503 0.000000 18 H 5.179566 4.151188 0.000000 19 H 2.909623 2.688099 3.748812 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8490280 0.6520439 0.5714007 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6486477559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 0.000104 0.000458 Rot= 1.000000 -0.000046 0.000068 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903311779365E-02 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.97D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121044 -0.000132064 -0.000436869 2 6 -0.000055650 0.000039329 0.000016008 3 6 -0.000512871 0.000163037 0.000575438 4 6 -0.000763459 0.000142877 0.000629043 5 6 -0.000698625 -0.000062495 0.000379168 6 6 -0.000205015 -0.000172171 -0.000202765 7 1 -0.000080591 0.000030499 0.000155889 8 1 0.000047822 -0.000013433 -0.000077207 9 1 0.000014380 0.000008391 -0.000007983 10 6 -0.000907627 0.000293723 0.001370766 11 6 -0.001266920 0.000283279 0.001246221 12 1 -0.000084122 -0.000011386 0.000050845 13 1 -0.000004339 -0.000026543 -0.000041042 14 1 -0.000092373 0.000032171 0.000077516 15 8 0.001803335 0.000215880 -0.001555122 16 8 0.000176829 -0.001193718 -0.000288334 17 16 0.002733270 0.000355319 -0.002148333 18 1 -0.000151541 0.000003189 0.000174191 19 1 -0.000073547 0.000044114 0.000082569 ------------------------------------------------------------------- Cartesian Forces: Max 0.002733270 RMS 0.000703725 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005377627 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 3.23038 # 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 -2.759681 -1.153409 -0.465035 2 6 0 -1.622422 -1.556390 0.135960 3 6 0 -0.666324 -0.600639 0.717547 4 6 0 -0.990895 0.841570 0.591181 5 6 0 -2.237072 1.196963 -0.104206 6 6 0 -3.074446 0.262726 -0.595894 7 1 0 0.717360 -2.094423 1.377948 8 1 0 -3.476663 -1.864431 -0.874504 9 1 0 -1.374466 -2.612925 0.234629 10 6 0 0.460870 -1.046706 1.307856 11 6 0 -0.177123 1.813426 1.045565 12 1 0 -2.450940 2.262138 -0.202018 13 1 0 -3.999792 0.526699 -1.104073 14 1 0 0.748534 1.634457 1.574526 15 8 0 1.564647 1.188150 -0.689336 16 8 0 3.227729 -0.729491 -0.167758 17 16 0 2.042097 -0.147865 -0.678320 18 1 0 -0.377372 2.866760 0.902711 19 1 0 1.145708 -0.419767 1.862004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347941 0.000000 3 C 2.467021 1.471675 0.000000 4 C 2.867775 2.521163 1.483671 0.000000 5 C 2.434659 2.831329 2.524659 1.470655 0.000000 6 C 1.456584 2.439910 2.875687 2.466859 1.347498 7 H 4.046220 2.703071 2.140584 3.486716 4.664618 8 H 1.089625 2.134042 3.468401 3.955973 3.391472 9 H 2.130384 1.089718 2.187229 3.493965 3.920988 10 C 3.677835 2.444018 1.348335 2.487334 3.782441 11 C 4.213505 3.777821 2.484879 1.346548 2.438317 12 H 3.439544 3.921967 3.496563 2.186073 1.090828 13 H 2.183806 3.395413 3.962474 3.467924 2.134519 14 H 4.923369 4.227577 2.780627 2.149708 3.453025 15 O 4.922704 4.286143 3.186898 2.879346 3.846495 16 O 6.009754 4.929500 3.995500 4.565195 5.794766 17 S 4.910567 4.009450 3.080421 3.433606 4.522107 18 H 4.869074 4.658574 3.484342 2.138892 2.694548 19 H 4.604932 3.454517 2.150804 2.787657 4.233557 6 7 8 9 10 6 C 0.000000 7 H 4.881596 0.000000 8 H 2.182704 4.766158 0.000000 9 H 3.442247 2.439622 2.491917 0.000000 10 C 4.223426 1.080930 4.575537 2.640704 0.000000 11 C 3.673355 4.022668 5.300968 4.656590 2.942140 12 H 2.131091 5.613737 4.304988 5.011557 4.659057 13 H 1.088207 5.939884 2.458428 4.306007 5.309474 14 H 4.605164 3.734187 6.007683 4.933832 2.709705 15 O 4.731418 3.970748 5.896384 4.892879 3.194007 16 O 6.394153 3.248723 6.836406 4.988932 3.151757 17 S 5.133652 3.126060 5.782889 4.310789 2.693156 18 H 4.037452 5.102707 5.928598 5.609588 4.022687 19 H 4.931202 1.795066 5.562540 3.716123 1.081266 11 12 13 14 15 11 C 0.000000 12 H 2.632120 0.000000 13 H 4.570493 2.494874 0.000000 14 H 1.081050 3.713048 5.563148 0.000000 15 O 2.536654 4.185197 5.618942 2.447509 0.000000 16 O 4.419456 6.418590 7.395387 3.843203 2.591376 17 S 3.426861 5.120777 6.094319 3.150442 1.418807 18 H 1.081675 2.426042 4.756574 1.799325 3.020560 19 H 2.720957 4.938490 6.014115 2.111925 3.044708 16 17 18 19 16 O 0.000000 17 S 1.415869 0.000000 18 H 5.203429 4.176296 0.000000 19 H 2.924154 2.707525 3.747170 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8372073 0.6485147 0.5694619 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2664438789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 0.000067 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936824846355E-02 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=9.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.86D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=9.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124427 -0.000125170 -0.000412278 2 6 -0.000046936 0.000042026 0.000019532 3 6 -0.000486249 0.000160747 0.000539180 4 6 -0.000728221 0.000133245 0.000591656 5 6 -0.000673873 -0.000065518 0.000369155 6 6 -0.000197328 -0.000166186 -0.000179448 7 1 -0.000069207 0.000030493 0.000135169 8 1 0.000047767 -0.000012010 -0.000072694 9 1 0.000014518 0.000008725 -0.000006562 10 6 -0.000811195 0.000299269 0.001212547 11 6 -0.001161927 0.000260215 0.001107194 12 1 -0.000081746 -0.000012247 0.000050484 13 1 -0.000004898 -0.000025580 -0.000036554 14 1 -0.000086976 0.000030171 0.000075050 15 8 0.001704755 0.000214836 -0.001386587 16 8 0.000142605 -0.001124280 -0.000276854 17 16 0.002518727 0.000304060 -0.001956190 18 1 -0.000135684 0.000004459 0.000149073 19 1 -0.000068560 0.000042745 0.000078126 ------------------------------------------------------------------- Cartesian Forces: Max 0.002518727 RMS 0.000646467 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005241533 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 3.49961 # 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 -2.758373 -1.154742 -0.469172 2 6 0 -1.622923 -1.556026 0.136111 3 6 0 -0.671004 -0.599043 0.723029 4 6 0 -0.998100 0.843112 0.597191 5 6 0 -2.243909 1.196390 -0.100444 6 6 0 -3.076557 0.261010 -0.597694 7 1 0 0.709803 -2.090897 1.393162 8 1 0 -3.471607 -1.866589 -0.883647 9 1 0 -1.372712 -2.612130 0.233824 10 6 0 0.452768 -1.043611 1.319850 11 6 0 -0.188846 1.815883 1.056518 12 1 0 -2.460811 2.261161 -0.195824 13 1 0 -4.000860 0.523533 -1.108559 14 1 0 0.738610 1.637594 1.582441 15 8 0 1.577621 1.189654 -0.699537 16 8 0 3.229018 -0.738153 -0.169743 17 16 0 2.051343 -0.146609 -0.685648 18 1 0 -0.393413 2.869088 0.919592 19 1 0 1.138159 -0.414146 1.870150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347829 0.000000 3 C 2.467235 1.471882 0.000000 4 C 2.868294 2.521679 1.484129 0.000000 5 C 2.434842 2.831497 2.525018 1.470897 0.000000 6 C 1.456748 2.439907 2.875880 2.467100 1.347404 7 H 4.046346 2.703307 2.140405 3.486963 4.664925 8 H 1.089596 2.134008 3.468638 3.956463 3.391532 9 H 2.130314 1.089728 2.187289 3.494434 3.921165 10 C 3.677550 2.443828 1.347850 2.487364 3.782447 11 C 4.213646 3.778028 2.485068 1.346164 2.438364 12 H 3.439717 3.922137 3.496922 2.186151 1.090817 13 H 2.183849 3.395344 3.962680 3.468182 2.134458 14 H 4.922920 4.227046 2.779955 2.148972 3.452851 15 O 4.934583 4.298901 3.206158 2.904468 3.868210 16 O 6.009331 4.929888 4.003320 4.577895 5.805187 17 S 4.918999 4.020195 3.098425 3.453162 4.538204 18 H 4.869590 4.659096 3.484771 2.138730 2.694945 19 H 4.604766 3.454613 2.150150 2.786526 4.232664 6 7 8 9 10 6 C 0.000000 7 H 4.881752 0.000000 8 H 2.182776 4.766378 0.000000 9 H 3.442302 2.439799 2.491973 0.000000 10 C 4.223168 1.080856 4.575304 2.640470 0.000000 11 C 3.673272 4.022913 5.301072 4.656787 2.942400 12 H 2.131020 5.614096 4.305012 5.011738 4.659155 13 H 1.088226 5.940050 2.458329 4.305988 5.309229 14 H 4.604723 3.733404 6.007230 4.933215 2.709155 15 O 4.747013 3.986793 5.905017 4.901958 3.214140 16 O 6.398575 3.258686 6.832379 4.985036 3.165400 17 S 5.144827 3.146655 5.787962 4.318376 2.716998 18 H 4.037759 5.103215 5.929046 5.610085 4.023113 19 H 4.930510 1.795133 5.562637 3.716607 1.081119 11 12 13 14 15 11 C 0.000000 12 H 2.632196 0.000000 13 H 4.570468 2.494832 0.000000 14 H 1.080997 3.713133 5.562840 0.000000 15 O 2.568326 4.208419 5.632981 2.472248 0.000000 16 O 4.439438 6.432008 7.398944 3.862183 2.593113 17 S 3.450357 5.137783 6.103860 3.170312 1.417817 18 H 1.081590 2.426492 4.756964 1.799283 3.054022 19 H 2.719553 4.937418 6.013441 2.109989 3.060816 16 17 18 19 16 O 0.000000 17 S 1.415275 0.000000 18 H 5.226935 4.200959 0.000000 19 H 2.939020 2.727194 3.745517 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8256676 0.6449890 0.5674931 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8873289405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 0.000067 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967578737544E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.75D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.21D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124027 -0.000118124 -0.000383421 2 6 -0.000037656 0.000043915 0.000019715 3 6 -0.000456539 0.000157167 0.000499796 4 6 -0.000690319 0.000124783 0.000552445 5 6 -0.000645591 -0.000067594 0.000353945 6 6 -0.000190169 -0.000159749 -0.000156087 7 1 -0.000059365 0.000029913 0.000117043 8 1 0.000046868 -0.000010646 -0.000067381 9 1 0.000014706 0.000008979 -0.000005725 10 6 -0.000724858 0.000297995 0.001072128 11 6 -0.001070055 0.000242026 0.000987124 12 1 -0.000078714 -0.000012985 0.000049037 13 1 -0.000005483 -0.000024589 -0.000032184 14 1 -0.000082037 0.000028704 0.000071939 15 8 0.001613704 0.000211892 -0.001236191 16 8 0.000111318 -0.001054509 -0.000264179 17 16 0.002316434 0.000256454 -0.001779872 18 1 -0.000122524 0.000005452 0.000128345 19 1 -0.000063746 0.000040917 0.000073522 ------------------------------------------------------------------- Cartesian Forces: Max 0.002316434 RMS 0.000593779 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005226585 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 3.76885 # 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 -2.756984 -1.156105 -0.473341 2 6 0 -1.623342 -1.555614 0.136273 3 6 0 -0.675775 -0.597334 0.728538 4 6 0 -1.005533 0.844671 0.603279 5 6 0 -2.250995 1.195759 -0.096528 6 6 0 -3.078793 0.259197 -0.599403 7 1 0 0.702728 -2.087101 1.407523 8 1 0 -3.466324 -1.868825 -0.892892 9 1 0 -1.370775 -2.611255 0.233021 10 6 0 0.444893 -1.040279 1.331412 11 6 0 -0.200609 1.818405 1.067181 12 1 0 -2.471118 2.260085 -0.189332 13 1 0 -4.002100 0.520214 -1.112870 14 1 0 0.728305 1.640926 1.590713 15 8 0 1.590993 1.191290 -0.709447 16 8 0 3.230183 -0.747012 -0.171784 17 16 0 2.060582 -0.145443 -0.692918 18 1 0 -0.409240 2.871405 0.935527 19 1 0 1.130457 -0.408400 1.878469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347732 0.000000 3 C 2.467422 1.472061 0.000000 4 C 2.868762 2.522132 1.484523 0.000000 5 C 2.435010 2.831642 2.525318 1.471111 0.000000 6 C 1.456891 2.439896 2.876033 2.467313 1.347324 7 H 4.046481 2.703545 2.140256 3.487154 4.665170 8 H 1.089567 2.133979 3.468846 3.956904 3.391592 9 H 2.130255 1.089738 2.187337 3.494842 3.921319 10 C 3.677304 2.443670 1.347425 2.487358 3.782418 11 C 4.213783 3.778196 2.485208 1.345833 2.438440 12 H 3.439874 3.922282 3.497225 2.186222 1.090805 13 H 2.183886 3.395278 3.962845 3.468409 2.134405 14 H 4.922494 4.226525 2.779316 2.148311 3.452707 15 O 4.946808 4.311922 3.225711 2.930075 3.890573 16 O 6.008699 4.930055 4.011171 4.590802 5.815783 17 S 4.927331 4.030811 3.116471 3.472969 4.554580 18 H 4.870076 4.659543 3.485116 2.138598 2.695364 19 H 4.604592 3.454672 2.149537 2.785453 4.231802 6 7 8 9 10 6 C 0.000000 7 H 4.881881 0.000000 8 H 2.182841 4.766608 0.000000 9 H 3.442347 2.440002 2.492029 0.000000 10 C 4.222919 1.080790 4.575110 2.640280 0.000000 11 C 3.673224 4.023037 5.301174 4.656931 2.942545 12 H 2.130957 5.614380 4.305035 5.011895 4.659204 13 H 1.088244 5.940192 2.458242 4.305972 5.308993 14 H 4.604322 3.732613 6.006793 4.932597 2.708584 15 O 4.763172 4.002302 5.913917 4.911178 3.233968 16 O 6.403006 3.267733 6.828006 4.980772 3.178591 17 S 5.156128 3.166332 5.792817 4.325715 2.740273 18 H 4.038088 5.103531 5.929474 5.610492 4.023374 19 H 4.929840 1.795210 5.562705 3.717020 1.080991 11 12 13 14 15 11 C 0.000000 12 H 2.632321 0.000000 13 H 4.570477 2.494791 0.000000 14 H 1.080956 3.713250 5.562562 0.000000 15 O 2.599908 4.232444 5.647636 2.497427 0.000000 16 O 4.459455 6.445756 7.402529 3.881757 2.594810 17 S 3.473850 5.155237 6.113557 3.190776 1.416913 18 H 1.081512 2.427007 4.757381 1.799265 3.087014 19 H 2.718195 4.936391 6.012785 2.108143 3.077078 16 17 18 19 16 O 0.000000 17 S 1.414720 0.000000 18 H 5.250188 4.225307 0.000000 19 H 2.954157 2.747055 3.743918 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144047 0.6414727 0.5654956 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5113571902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000473 0.000115 0.000425 Rot= 1.000000 -0.000041 0.000066 -0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995824325219E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-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 0.000120550 -0.000111118 -0.000352129 2 6 -0.000028111 0.000045136 0.000017435 3 6 -0.000425337 0.000152671 0.000459209 4 6 -0.000651230 0.000117298 0.000512773 5 6 -0.000614845 -0.000068769 0.000334863 6 6 -0.000183681 -0.000153216 -0.000133340 7 1 -0.000050950 0.000029017 0.000101408 8 1 0.000045286 -0.000009403 -0.000061634 9 1 0.000014934 0.000009181 -0.000005359 10 6 -0.000648361 0.000292330 0.000948808 11 6 -0.000989572 0.000226776 0.000884397 12 1 -0.000075191 -0.000013554 0.000046750 13 1 -0.000006094 -0.000023602 -0.000028013 14 1 -0.000077564 0.000027507 0.000068615 15 8 0.001529149 0.000207409 -0.001103336 16 8 0.000082834 -0.000986496 -0.000250819 17 16 0.002128957 0.000213870 -0.001619937 18 1 -0.000111533 0.000006108 0.000111370 19 1 -0.000059241 0.000038857 0.000068941 ------------------------------------------------------------------- Cartesian Forces: Max 0.002128957 RMS 0.000545769 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005303270 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 4.03808 # 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 -2.755541 -1.157496 -0.477486 2 6 0 -1.623668 -1.555154 0.136420 3 6 0 -0.680596 -0.595519 0.734026 4 6 0 -1.013155 0.846248 0.609405 5 6 0 -2.258293 1.195071 -0.092508 6 6 0 -3.081157 0.257290 -0.600994 7 1 0 0.696108 -2.083069 1.421076 8 1 0 -3.460882 -1.871133 -0.902120 9 1 0 -1.368634 -2.610303 0.232170 10 6 0 0.437239 -1.036743 1.342556 11 6 0 -0.212446 1.821003 1.077605 12 1 0 -2.481788 2.258911 -0.182651 13 1 0 -4.003529 0.516745 -1.116965 14 1 0 0.717628 1.644463 1.599325 15 8 0 1.604766 1.193051 -0.719078 16 8 0 3.231211 -0.756042 -0.173870 17 16 0 2.069800 -0.144366 -0.700128 18 1 0 -0.424951 2.873733 0.950667 19 1 0 1.122628 -0.402550 1.886933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347646 0.000000 3 C 2.467585 1.472215 0.000000 4 C 2.869186 2.522532 1.484862 0.000000 5 C 2.435166 2.831766 2.525569 1.471302 0.000000 6 C 1.457017 2.439879 2.876153 2.467502 1.347255 7 H 4.046616 2.703775 2.140130 3.487304 4.665365 8 H 1.089540 2.133955 3.469028 3.957301 3.391651 9 H 2.130204 1.089748 2.187376 3.495199 3.921452 10 C 3.677088 2.443533 1.347050 2.487329 3.782367 11 C 4.213917 3.778335 2.485315 1.345546 2.438534 12 H 3.440015 3.922406 3.497479 2.186288 1.090794 13 H 2.183917 3.395214 3.962977 3.468611 2.134359 14 H 4.922095 4.226027 2.778721 2.147720 3.452588 15 O 4.959406 4.325192 3.245515 2.956121 3.913543 16 O 6.007873 4.929980 4.018989 4.603857 5.826501 17 S 4.935576 4.041267 3.134488 3.492965 4.571179 18 H 4.870530 4.659931 3.485397 2.138490 2.695785 19 H 4.604412 3.454697 2.148964 2.784447 4.230982 6 7 8 9 10 6 C 0.000000 7 H 4.881986 0.000000 8 H 2.182900 4.766836 0.000000 9 H 3.442381 2.440212 2.492085 0.000000 10 C 4.222680 1.080730 4.574946 2.640119 0.000000 11 C 3.673200 4.023086 5.301275 4.657038 2.942618 12 H 2.130901 5.614602 4.305057 5.012029 4.659218 13 H 1.088262 5.940310 2.458167 4.305957 5.308766 14 H 4.603957 3.731854 6.006379 4.932002 2.708028 15 O 4.779902 4.017323 5.923134 4.920517 3.253526 16 O 6.407438 3.275912 6.823334 4.976116 3.191335 17 S 5.167544 3.185138 5.797496 4.332765 2.762996 18 H 4.038421 5.103719 5.929877 5.610831 4.023527 19 H 4.929196 1.795295 5.562743 3.717365 1.080881 11 12 13 14 15 11 C 0.000000 12 H 2.632475 0.000000 13 H 4.570508 2.494750 0.000000 14 H 1.080924 3.713388 5.562311 0.000000 15 O 2.631473 4.257198 5.662921 2.523049 0.000000 16 O 4.479523 6.459751 7.406138 3.901890 2.596448 17 S 3.497378 5.173053 6.123410 3.211816 1.416086 18 H 1.081439 2.427549 4.757805 1.799264 3.119694 19 H 2.716914 4.935420 6.012154 2.106420 3.093492 16 17 18 19 16 O 0.000000 17 S 1.414203 0.000000 18 H 5.273270 4.249450 0.000000 19 H 2.969510 2.767070 3.742409 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8034142 0.6379707 0.5634717 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1386082288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 0.000119 0.000417 Rot= 1.000000 -0.000040 0.000065 -0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102180261015E-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=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.58D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114786 -0.000104299 -0.000319998 2 6 -0.000018686 0.000045785 0.000013647 3 6 -0.000393955 0.000147526 0.000419074 4 6 -0.000612089 0.000110586 0.000473819 5 6 -0.000582569 -0.000069114 0.000313240 6 6 -0.000177777 -0.000146806 -0.000111873 7 1 -0.000043806 0.000027969 0.000088049 8 1 0.000043199 -0.000008310 -0.000055779 9 1 0.000015170 0.000009348 -0.000005326 10 6 -0.000581031 0.000283943 0.000841248 11 6 -0.000918691 0.000213161 0.000796876 12 1 -0.000071332 -0.000013926 0.000043872 13 1 -0.000006701 -0.000022635 -0.000024120 14 1 -0.000073524 0.000026408 0.000065319 15 8 0.001450150 0.000201686 -0.000986750 16 8 0.000056885 -0.000921460 -0.000237225 17 16 0.001957320 0.000176986 -0.001476058 18 1 -0.000102248 0.000006443 0.000097491 19 1 -0.000055101 0.000036707 0.000064494 ------------------------------------------------------------------- Cartesian Forces: Max 0.001957320 RMS 0.000502302 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005443623 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 4.30732 # 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 -2.754067 -1.158912 -0.481561 2 6 0 -1.623890 -1.554648 0.136528 3 6 0 -0.685435 -0.593607 0.739451 4 6 0 -1.020933 0.847842 0.615533 5 6 0 -2.265766 1.194330 -0.088435 6 6 0 -3.083652 0.255296 -0.602451 7 1 0 0.689914 -2.078833 1.433878 8 1 0 -3.455342 -1.873505 -0.911226 9 1 0 -1.366276 -2.609274 0.231231 10 6 0 0.429797 -1.033027 1.353306 11 6 0 -0.224378 1.823678 1.087837 12 1 0 -2.492748 2.257643 -0.175887 13 1 0 -4.005157 0.513134 -1.120813 14 1 0 0.706586 1.648199 1.608274 15 8 0 1.618936 1.194931 -0.728442 16 8 0 3.232091 -0.765223 -0.175989 17 16 0 2.078985 -0.143376 -0.707275 18 1 0 -0.440622 2.876082 0.965152 19 1 0 1.114688 -0.396614 1.895524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347569 0.000000 3 C 2.467728 1.472349 0.000000 4 C 2.869570 2.522887 1.485157 0.000000 5 C 2.435310 2.831871 2.525779 1.471473 0.000000 6 C 1.457129 2.439855 2.876245 2.467672 1.347195 7 H 4.046747 2.703992 2.140026 3.487422 4.665519 8 H 1.089514 2.133935 3.469187 3.957660 3.391709 9 H 2.130161 1.089757 2.187407 3.495512 3.921565 10 C 3.676897 2.443412 1.346718 2.487287 3.782300 11 C 4.214045 3.778452 2.485399 1.345298 2.438639 12 H 3.440142 3.922509 3.497692 2.186349 1.090781 13 H 2.183943 3.395152 3.963081 3.468791 2.134318 14 H 4.921727 4.225562 2.778177 2.147191 3.452491 15 O 4.972392 4.338695 3.265533 2.982558 3.937070 16 O 6.006867 4.929646 4.026722 4.617002 5.837289 17 S 4.943749 4.051540 3.152419 3.513094 4.587949 18 H 4.870953 4.660269 3.485630 2.138399 2.696198 19 H 4.604226 3.454694 2.148430 2.783510 4.230208 6 7 8 9 10 6 C 0.000000 7 H 4.882069 0.000000 8 H 2.182954 4.767055 0.000000 9 H 3.442407 2.440419 2.492140 0.000000 10 C 4.222450 1.080677 4.574802 2.639978 0.000000 11 C 3.673193 4.023091 5.301372 4.657120 2.942649 12 H 2.130849 5.614775 4.305078 5.012142 4.659207 13 H 1.088278 5.940406 2.458103 4.305943 5.308548 14 H 4.603628 3.731147 6.005991 4.931438 2.707507 15 O 4.797199 4.031903 5.932706 4.929954 3.272846 16 O 6.411859 3.283277 6.818403 4.971050 3.203641 17 S 5.179068 3.203131 5.802044 4.339501 2.785192 18 H 4.038751 5.103822 5.930254 5.611115 4.023609 19 H 4.928582 1.795386 5.562753 3.717650 1.080786 11 12 13 14 15 11 C 0.000000 12 H 2.632646 0.000000 13 H 4.570552 2.494710 0.000000 14 H 1.080898 3.713541 5.562086 0.000000 15 O 2.663080 4.282595 5.678840 2.549132 0.000000 16 O 4.499649 6.473909 7.409767 3.922547 2.598014 17 S 3.520967 5.191147 6.133416 3.233418 1.415330 18 H 1.081373 2.428097 4.758222 1.799275 3.152191 19 H 2.715723 4.934513 6.011550 2.104832 3.110061 16 17 18 19 16 O 0.000000 17 S 1.413723 0.000000 18 H 5.296237 4.273472 0.000000 19 H 2.985035 2.787214 3.741005 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7926898 0.6344870 0.5614239 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7691840118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 0.000122 0.000411 Rot= 1.000000 -0.000038 0.000063 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104573784037E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107548 -0.000097780 -0.000288364 2 6 -0.000009826 0.000045930 0.000009268 3 6 -0.000363371 0.000141927 0.000380687 4 6 -0.000573735 0.000104476 0.000436483 5 6 -0.000549587 -0.000068747 0.000290311 6 6 -0.000172172 -0.000140599 -0.000092259 7 1 -0.000037758 0.000026865 0.000076689 8 1 0.000040780 -0.000007370 -0.000050056 9 1 0.000015366 0.000009484 -0.000005477 10 6 -0.000522013 0.000273907 0.000747848 11 6 -0.000855748 0.000200386 0.000722263 12 1 -0.000067285 -0.000014098 0.000040646 13 1 -0.000007263 -0.000021696 -0.000020570 14 1 -0.000069857 0.000025311 0.000062145 15 8 0.001375893 0.000195006 -0.000884777 16 8 0.000033179 -0.000859976 -0.000223748 17 16 0.001801478 0.000145924 -0.001347437 18 1 -0.000094289 0.000006505 0.000086102 19 1 -0.000051342 0.000034543 0.000060245 ------------------------------------------------------------------- Cartesian Forces: Max 0.001801478 RMS 0.000463097 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005626814 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 4.57656 # 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 -2.752585 -1.160353 -0.485528 2 6 0 -1.624004 -1.554098 0.136587 3 6 0 -0.690267 -0.591607 0.744785 4 6 0 -1.028837 0.849453 0.621636 5 6 0 -2.273376 1.193537 -0.084350 6 6 0 -3.086276 0.253219 -0.603764 7 1 0 0.684114 -2.074417 1.445987 8 1 0 -3.449756 -1.875936 -0.920131 9 1 0 -1.363695 -2.608171 0.230177 10 6 0 0.422554 -1.029155 1.363684 11 6 0 -0.236418 1.826423 1.097919 12 1 0 -2.503926 2.256287 -0.169128 13 1 0 -4.006986 0.509387 -1.124395 14 1 0 0.695188 1.652117 1.617561 15 8 0 1.633490 1.196923 -0.737555 16 8 0 3.232811 -0.774536 -0.178131 17 16 0 2.088131 -0.142466 -0.714364 18 1 0 -0.456301 2.878454 0.979101 19 1 0 1.106652 -0.390603 1.904224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347501 0.000000 3 C 2.467853 1.472467 0.000000 4 C 2.869920 2.523203 1.485413 0.000000 5 C 2.435443 2.831959 2.525953 1.471627 0.000000 6 C 1.457229 2.439827 2.876313 2.467824 1.347144 7 H 4.046871 2.704195 2.139938 3.487517 4.665641 8 H 1.089489 2.133918 3.469327 3.957985 3.391765 9 H 2.130124 1.089767 2.187432 3.495789 3.921662 10 C 3.676725 2.443303 1.346423 2.487236 3.782222 11 C 4.214170 3.778554 2.485468 1.345081 2.438750 12 H 3.440257 3.922595 3.497870 2.186407 1.090769 13 H 2.183965 3.395092 3.963161 3.468953 2.134282 14 H 4.921393 4.225133 2.777682 2.146718 3.452414 15 O 4.985772 4.352413 3.285729 3.009339 3.961097 16 O 6.005690 4.929037 4.034325 4.630185 5.848093 17 S 4.951867 4.061621 3.170227 3.533311 4.604841 18 H 4.871346 4.660566 3.485824 2.138322 2.696596 19 H 4.604035 3.454670 2.147934 2.782641 4.229482 6 7 8 9 10 6 C 0.000000 7 H 4.882132 0.000000 8 H 2.183004 4.767263 0.000000 9 H 3.442426 2.440617 2.492193 0.000000 10 C 4.222230 1.080629 4.574673 2.639852 0.000000 11 C 3.673199 4.023069 5.301465 4.657184 2.942652 12 H 2.130803 5.614908 4.305098 5.012237 4.659176 13 H 1.088294 5.940482 2.458047 4.305929 5.308340 14 H 4.603332 3.730499 6.005631 4.930912 2.707029 15 O 4.815046 4.046089 5.942658 4.939470 3.291959 16 O 6.416253 3.289880 6.813248 4.965562 3.215520 17 S 5.190692 3.220376 5.806501 4.345914 2.806893 18 H 4.039070 5.103867 5.930605 5.611355 4.023643 19 H 4.927998 1.795480 5.562738 3.717884 1.080704 11 12 13 14 15 11 C 0.000000 12 H 2.632828 0.000000 13 H 4.570607 2.494671 0.000000 14 H 1.080879 3.713705 5.561887 0.000000 15 O 2.694771 4.308546 5.695377 2.575691 0.000000 16 O 4.519827 6.488152 7.413402 3.943689 2.599506 17 S 3.544633 5.209442 6.143573 3.255564 1.414637 18 H 1.081312 2.428639 4.758627 1.799294 3.184601 19 H 2.714622 4.933669 6.010974 2.103375 3.126787 16 17 18 19 16 O 0.000000 17 S 1.413277 0.000000 18 H 5.319123 4.297431 0.000000 19 H 3.000692 2.807468 3.739708 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7822234 0.6310251 0.5593553 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.4032015277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 0.000062 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106783395662E-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=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099547 -0.000091597 -0.000258199 2 6 -0.000001859 0.000045647 0.000005043 3 6 -0.000334323 0.000135977 0.000344961 4 6 -0.000536741 0.000098794 0.000401457 5 6 -0.000516571 -0.000067796 0.000267081 6 6 -0.000166568 -0.000134629 -0.000074914 7 1 -0.000032655 0.000025747 0.000067063 8 1 0.000038188 -0.000006571 -0.000044643 9 1 0.000015467 0.000009595 -0.000005680 10 6 -0.000470386 0.000262856 0.000666957 11 6 -0.000799270 0.000188032 0.000658298 12 1 -0.000063167 -0.000014083 0.000037269 13 1 -0.000007722 -0.000020781 -0.000017425 14 1 -0.000066500 0.000024171 0.000059108 15 8 0.001305725 0.000187622 -0.000795604 16 8 0.000011447 -0.000802171 -0.000210683 17 16 0.001660675 0.000120425 -0.001232993 18 1 -0.000087345 0.000006348 0.000076679 19 1 -0.000047941 0.000032414 0.000056224 ------------------------------------------------------------------- Cartesian Forces: Max 0.001660675 RMS 0.000427787 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005842351 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 4.84580 # 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 -2.751110 -1.161815 -0.489362 2 6 0 -1.624010 -1.553507 0.136590 3 6 0 -0.695073 -0.589530 0.750011 4 6 0 -1.036840 0.851077 0.627694 5 6 0 -2.281088 1.192696 -0.080289 6 6 0 -3.089022 0.251066 -0.604933 7 1 0 0.678677 -2.069845 1.457468 8 1 0 -3.444166 -1.878419 -0.928778 9 1 0 -1.360896 -2.606998 0.228999 10 6 0 0.415498 -1.025148 1.373720 11 6 0 -0.248571 1.829229 1.107888 12 1 0 -2.515256 2.254847 -0.162449 13 1 0 -4.009009 0.505514 -1.127710 14 1 0 0.683447 1.656196 1.627183 15 8 0 1.648409 1.199021 -0.746432 16 8 0 3.233358 -0.783962 -0.180286 17 16 0 2.097234 -0.141625 -0.721401 18 1 0 -0.472020 2.880844 0.992610 19 1 0 1.098533 -0.384531 1.913020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347439 0.000000 3 C 2.467963 1.472569 0.000000 4 C 2.870239 2.523485 1.485636 0.000000 5 C 2.435566 2.832034 2.526097 1.471767 0.000000 6 C 1.457317 2.439795 2.876363 2.467961 1.347099 7 H 4.046987 2.704383 2.139864 3.487594 4.665735 8 H 1.089465 2.133904 3.469449 3.958280 3.391818 9 H 2.130092 1.089776 2.187453 3.496034 3.921745 10 C 3.676569 2.443204 1.346159 2.487179 3.782136 11 C 4.214291 3.778644 2.485525 1.344892 2.438865 12 H 3.440360 3.922665 3.498018 2.186461 1.090757 13 H 2.183984 3.395032 3.963222 3.469100 2.134250 14 H 4.921090 4.224739 2.777235 2.146295 3.452356 15 O 4.999540 4.366333 3.306080 3.036420 3.985566 16 O 6.004345 4.928147 4.041760 4.643358 5.858864 17 S 4.959947 4.071513 3.187891 3.553580 4.621811 18 H 4.871713 4.660828 3.485986 2.138256 2.696977 19 H 4.603842 3.454627 2.147473 2.781835 4.228802 6 7 8 9 10 6 C 0.000000 7 H 4.882179 0.000000 8 H 2.183050 4.767457 0.000000 9 H 3.442439 2.440804 2.492246 0.000000 10 C 4.222019 1.080588 4.574558 2.639736 0.000000 11 C 3.673216 4.023030 5.301556 4.657233 2.942638 12 H 2.130760 5.615007 4.305116 5.012316 4.659131 13 H 1.088309 5.940541 2.457999 4.305914 5.308139 14 H 4.603070 3.729907 6.005300 4.930423 2.706593 15 O 4.833414 4.059931 5.953000 4.949056 3.310897 16 O 6.420599 3.295775 6.807893 4.959651 3.226986 17 S 5.202405 3.236945 5.810902 4.352009 2.828141 18 H 4.039378 5.103873 5.930934 5.611560 4.023643 19 H 4.927442 1.795575 5.562701 3.718074 1.080635 11 12 13 14 15 11 C 0.000000 12 H 2.633015 0.000000 13 H 4.570669 2.494633 0.000000 14 H 1.080863 3.713875 5.561713 0.000000 15 O 2.726573 4.334965 5.712505 2.602732 0.000000 16 O 4.540043 6.502403 7.417024 3.965270 2.600923 17 S 3.568384 5.227865 6.153868 3.278232 1.414001 18 H 1.081255 2.429167 4.759018 1.799319 3.216989 19 H 2.713607 4.932886 6.010425 2.102039 3.143673 16 17 18 19 16 O 0.000000 17 S 1.412862 0.000000 18 H 5.341939 4.321368 0.000000 19 H 3.016447 2.827823 3.738511 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7720038 0.6275878 0.5572692 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0407815002 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000481 0.000128 0.000403 Rot= 1.000000 -0.000036 0.000061 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108827315298E-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=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.28D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091381 -0.000085787 -0.000230162 2 6 0.000004912 0.000044988 0.000001522 3 6 -0.000307281 0.000129757 0.000312481 4 6 -0.000501460 0.000093404 0.000369111 5 6 -0.000484072 -0.000066411 0.000244337 6 6 -0.000160660 -0.000128839 -0.000060092 7 1 -0.000028361 0.000024632 0.000058914 8 1 0.000035560 -0.000005889 -0.000039653 9 1 0.000015440 0.000009671 -0.000005833 10 6 -0.000425253 0.000251172 0.000597027 11 6 -0.000747987 0.000175903 0.000602941 12 1 -0.000059077 -0.000013911 0.000033898 13 1 -0.000008033 -0.000019883 -0.000014714 14 1 -0.000063383 0.000022971 0.000056173 15 8 0.001239107 0.000179772 -0.000717398 16 8 -0.000008536 -0.000747912 -0.000198251 17 16 0.001533753 0.000100004 -0.001131527 18 1 -0.000081183 0.000006030 0.000068780 19 1 -0.000044869 0.000030328 0.000052445 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533753 RMS 0.000395969 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006090044 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 5.11504 # 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 -2.749654 -1.163299 -0.493045 2 6 0 -1.623914 -1.552880 0.136542 3 6 0 -0.699844 -0.587386 0.755123 4 6 0 -1.044919 0.852709 0.633695 5 6 0 -2.288871 1.191808 -0.076282 6 6 0 -3.091876 0.248841 -0.605964 7 1 0 0.673568 -2.065140 1.468384 8 1 0 -3.438602 -1.880949 -0.937131 9 1 0 -1.357892 -2.605758 0.227707 10 6 0 0.408614 -1.021026 1.383444 11 6 0 -0.260833 1.832081 1.117769 12 1 0 -2.526683 2.253330 -0.155907 13 1 0 -4.011210 0.501524 -1.130775 14 1 0 0.671383 1.660407 1.637134 15 8 0 1.663670 1.201218 -0.755084 16 8 0 3.233719 -0.793485 -0.182448 17 16 0 2.106294 -0.140840 -0.728395 18 1 0 -0.487790 2.883243 1.005754 19 1 0 1.090340 -0.378410 1.921902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347384 0.000000 3 C 2.468060 1.472659 0.000000 4 C 2.870532 2.523738 1.485831 0.000000 5 C 2.435681 2.832097 2.526217 1.471894 0.000000 6 C 1.457397 2.439759 2.876396 2.468086 1.347059 7 H 4.047094 2.704558 2.139803 3.487655 4.665806 8 H 1.089442 2.133893 3.469557 3.958548 3.391870 9 H 2.130064 1.089785 2.187469 3.496251 3.921816 10 C 3.676426 2.443113 1.345923 2.487119 3.782044 11 C 4.214410 3.778724 2.485571 1.344726 2.438983 12 H 3.440455 3.922722 3.498140 2.186513 1.090744 13 H 2.184000 3.394974 3.963266 3.469232 2.134222 14 H 4.920820 4.224379 2.776829 2.145916 3.452315 15 O 5.013685 4.380441 3.326564 3.063759 4.010417 16 O 6.002832 4.926970 4.049004 4.656478 5.869554 17 S 4.968002 4.081228 3.205408 3.573873 4.638823 18 H 4.872056 4.661062 3.486123 2.138198 2.697340 19 H 4.603648 3.454572 2.147046 2.781090 4.228166 6 7 8 9 10 6 C 0.000000 7 H 4.882212 0.000000 8 H 2.183094 4.767638 0.000000 9 H 3.442447 2.440979 2.492298 0.000000 10 C 4.221816 1.080550 4.574452 2.639630 0.000000 11 C 3.673242 4.022980 5.301644 4.657270 2.942611 12 H 2.130721 5.615078 4.305133 5.012381 4.659074 13 H 1.088324 5.940583 2.457957 4.305899 5.307946 14 H 4.602839 3.729368 6.005000 4.929970 2.706195 15 O 4.852266 4.073476 5.963731 4.958708 3.329690 16 O 6.424871 3.301020 6.802352 4.953327 3.238057 17 S 5.214194 3.252917 5.815275 4.357813 2.848983 18 H 4.039675 5.103849 5.931242 5.611735 4.023619 19 H 4.926915 1.795671 5.562645 3.718228 1.080576 11 12 13 14 15 11 C 0.000000 12 H 2.633206 0.000000 13 H 4.570739 2.494597 0.000000 14 H 1.080851 3.714051 5.561565 0.000000 15 O 2.758493 4.361767 5.730182 2.630246 0.000000 16 O 4.560270 6.516595 7.420604 3.987234 2.602269 17 S 3.592218 5.246358 6.164284 3.301392 1.413417 18 H 1.081203 2.429677 4.759394 1.799347 3.249391 19 H 2.712669 4.932160 6.009903 2.100808 3.160726 16 17 18 19 16 O 0.000000 17 S 1.412477 0.000000 18 H 5.364679 4.345299 0.000000 19 H 3.032268 2.848276 3.737407 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7620170 0.6241777 0.5551694 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6820339503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 0.000060 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110721585597E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.33D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083485 -0.000080340 -0.000204619 2 6 0.000010347 0.000043997 -0.000000968 3 6 -0.000282489 0.000123316 0.000283498 4 6 -0.000468075 0.000088184 0.000339590 5 6 -0.000452467 -0.000064729 0.000222596 6 6 -0.000154246 -0.000123175 -0.000047849 7 1 -0.000024754 0.000023524 0.000052020 8 1 0.000032996 -0.000005298 -0.000035135 9 1 0.000015259 0.000009705 -0.000005872 10 6 -0.000385834 0.000239063 0.000536673 11 6 -0.000700841 0.000163941 0.000554410 12 1 -0.000055087 -0.000013616 0.000030651 13 1 -0.000008170 -0.000018997 -0.000012436 14 1 -0.000060442 0.000021719 0.000053293 15 8 0.001175583 0.000171661 -0.000648403 16 8 -0.000026966 -0.000696929 -0.000186621 17 16 0.001419408 0.000084075 -0.001041802 18 1 -0.000075618 0.000005604 0.000062060 19 1 -0.000042091 0.000028295 0.000048915 ------------------------------------------------------------------- Cartesian Forces: Max 0.001419408 RMS 0.000367238 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006370938 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 5.38428 # 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 -2.748223 -1.164801 -0.496573 2 6 0 -1.623727 -1.552221 0.136457 3 6 0 -0.704575 -0.585188 0.760127 4 6 0 -1.053055 0.854341 0.639636 5 6 0 -2.296695 1.190877 -0.072347 6 6 0 -3.094823 0.246551 -0.606872 7 1 0 0.668751 -2.060323 1.478801 8 1 0 -3.433083 -1.883519 -0.945177 9 1 0 -1.354707 -2.604458 0.226320 10 6 0 0.401883 -1.016810 1.392892 11 6 0 -0.273195 1.834965 1.127579 12 1 0 -2.538156 2.251742 -0.149542 13 1 0 -4.013562 0.497429 -1.133616 14 1 0 0.659023 1.664724 1.647392 15 8 0 1.679248 1.203510 -0.763521 16 8 0 3.233882 -0.803088 -0.184612 17 16 0 2.115312 -0.140099 -0.735360 18 1 0 -0.503611 2.885642 1.018583 19 1 0 1.082080 -0.372256 1.930866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347335 0.000000 3 C 2.468146 1.472739 0.000000 4 C 2.870801 2.523965 1.486002 0.000000 5 C 2.435788 2.832150 2.526315 1.472011 0.000000 6 C 1.457468 2.439722 2.876415 2.468199 1.347025 7 H 4.047193 2.704720 2.139752 3.487704 4.665858 8 H 1.089420 2.133884 3.469652 3.958793 3.391920 9 H 2.130041 1.089794 2.187482 3.496444 3.921876 10 C 3.676294 2.443029 1.345710 2.487056 3.781947 11 C 4.214526 3.778795 2.485608 1.344580 2.439103 12 H 3.440541 3.922768 3.498240 2.186561 1.090732 13 H 2.184014 3.394917 3.963297 3.469353 2.134197 14 H 4.920581 4.224051 2.776462 2.145578 3.452290 15 O 5.028186 4.394730 3.347171 3.091318 4.035592 16 O 6.001145 4.925511 4.056040 4.669506 5.880118 17 S 4.976043 4.090790 3.222786 3.594172 4.655844 18 H 4.872378 4.661270 3.486236 2.138147 2.697686 19 H 4.603456 3.454507 2.146650 2.780399 4.227572 6 7 8 9 10 6 C 0.000000 7 H 4.882232 0.000000 8 H 2.183134 4.767806 0.000000 9 H 3.442451 2.441142 2.492349 0.000000 10 C 4.221621 1.080518 4.574354 2.639531 0.000000 11 C 3.673277 4.022920 5.301730 4.657297 2.942574 12 H 2.130685 5.615127 4.305150 5.012435 4.659008 13 H 1.088339 5.940612 2.457922 4.305884 5.307760 14 H 4.602638 3.728872 6.004730 4.929551 2.705829 15 O 4.871556 4.086773 5.974837 4.968430 3.348372 16 O 6.429040 3.305675 6.796633 4.946611 3.248756 17 S 5.226042 3.268380 5.819642 4.363362 2.869480 18 H 4.039961 5.103802 5.931531 5.611885 4.023575 19 H 4.926414 1.795765 5.562575 3.718351 1.080525 11 12 13 14 15 11 C 0.000000 12 H 2.633398 0.000000 13 H 4.570816 2.494562 0.000000 14 H 1.080841 3.714231 5.561442 0.000000 15 O 2.790525 4.388878 5.748357 2.658210 0.000000 16 O 4.580476 6.530669 7.424110 4.009518 2.603547 17 S 3.616128 5.264869 6.174799 3.325006 1.412879 18 H 1.081154 2.430169 4.759757 1.799377 3.281819 19 H 2.711801 4.931487 6.009407 2.099671 3.177950 16 17 18 19 16 O 0.000000 17 S 1.412118 0.000000 18 H 5.387324 4.369231 0.000000 19 H 3.048133 2.868836 3.736385 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522465 0.6207966 0.5530594 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3270485759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000485 0.000131 0.000398 Rot= 1.000000 -0.000033 0.000059 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112480175343E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.74D-08 Max=5.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076149 -0.000075254 -0.000181697 2 6 0.000014384 0.000042709 -0.000002300 3 6 -0.000260010 0.000116673 0.000258038 4 6 -0.000436637 0.000083059 0.000312823 5 6 -0.000422036 -0.000062870 0.000202187 6 6 -0.000147206 -0.000117570 -0.000038083 7 1 -0.000021741 0.000022424 0.000046201 8 1 0.000030567 -0.000004773 -0.000031104 9 1 0.000014917 0.000009685 -0.000005759 10 6 -0.000351439 0.000226666 0.000484680 11 6 -0.000656974 0.000152155 0.000511217 12 1 -0.000051244 -0.000013234 0.000027593 13 1 -0.000008121 -0.000018113 -0.000010576 14 1 -0.000057612 0.000020423 0.000050419 15 8 0.001114776 0.000163456 -0.000587010 16 8 -0.000044005 -0.000648908 -0.000175921 17 16 0.001316316 0.000072046 -0.000962584 18 1 -0.000070508 0.000005113 0.000056235 19 1 -0.000039577 0.000026313 0.000045643 ------------------------------------------------------------------- Cartesian Forces: Max 0.001316316 RMS 0.000341210 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006696354 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 5.65353 # 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 -2.746819 -1.166320 -0.499943 2 6 0 -1.623462 -1.551537 0.136349 3 6 0 -0.709267 -0.582948 0.765038 4 6 0 -1.061234 0.855968 0.645514 5 6 0 -2.304536 1.189904 -0.068500 6 6 0 -3.097841 0.244204 -0.607677 7 1 0 0.664186 -2.055417 1.488789 8 1 0 -3.427620 -1.886123 -0.952915 9 1 0 -1.351372 -2.603107 0.224873 10 6 0 0.395284 -1.012521 1.402103 11 6 0 -0.285639 1.837865 1.137325 12 1 0 -2.549633 2.250088 -0.143379 13 1 0 -4.016035 0.493242 -1.136272 14 1 0 0.646402 1.669115 1.657927 15 8 0 1.695115 1.205892 -0.771746 16 8 0 3.233834 -0.812755 -0.186777 17 16 0 2.124292 -0.139384 -0.742312 18 1 0 -0.519468 2.888027 1.031133 19 1 0 1.073756 -0.366084 1.939912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347290 0.000000 3 C 2.468222 1.472809 0.000000 4 C 2.871048 2.524169 1.486151 0.000000 5 C 2.435888 2.832194 2.526395 1.472117 0.000000 6 C 1.457532 2.439683 2.876423 2.468302 1.346995 7 H 4.047284 2.704870 2.139709 3.487743 4.665894 8 H 1.089399 2.133877 3.469736 3.959018 3.391969 9 H 2.130021 1.089803 2.187492 3.496616 3.921929 10 C 3.676173 2.442950 1.345518 2.486991 3.781848 11 C 4.214639 3.778858 2.485637 1.344451 2.439224 12 H 3.440619 3.922804 3.498322 2.186608 1.090719 13 H 2.184025 3.394861 3.963316 3.469464 2.134175 14 H 4.920370 4.223752 2.776126 2.145276 3.452278 15 O 5.043020 4.409196 3.367894 3.119060 4.061037 16 O 5.999275 4.923773 4.062858 4.682409 5.890516 17 S 4.984081 4.100229 3.240048 3.614465 4.672852 18 H 4.872681 4.661456 3.486330 2.138101 2.698014 19 H 4.603266 3.454435 2.146283 2.779759 4.227017 6 7 8 9 10 6 C 0.000000 7 H 4.882241 0.000000 8 H 2.183171 4.767961 0.000000 9 H 3.442452 2.441295 2.492400 0.000000 10 C 4.221433 1.080488 4.574263 2.639440 0.000000 11 C 3.673319 4.022852 5.301815 4.657316 2.942527 12 H 2.130651 5.615156 4.305165 5.012478 4.658934 13 H 1.088352 5.940629 2.457891 4.305870 5.307579 14 H 4.602465 3.728413 6.004487 4.929161 2.705491 15 O 4.891236 4.099875 5.986301 4.978234 3.366978 16 O 6.433073 3.309807 6.790733 4.939528 3.259113 17 S 5.237932 3.283428 5.824017 4.368709 2.889698 18 H 4.040236 5.103737 5.931804 5.612012 4.023514 19 H 4.925940 1.795858 5.562495 3.718451 1.080483 11 12 13 14 15 11 C 0.000000 12 H 2.633591 0.000000 13 H 4.570898 2.494529 0.000000 14 H 1.080834 3.714414 5.561343 0.000000 15 O 2.822646 4.416229 5.766974 2.686575 0.000000 16 O 4.600622 6.544569 7.427501 4.032049 2.604761 17 S 3.640098 5.283358 6.185388 3.349026 1.412383 18 H 1.081108 2.430641 4.760107 1.799408 3.314262 19 H 2.710994 4.930862 6.008936 2.098615 3.195354 16 17 18 19 16 O 0.000000 17 S 1.411784 0.000000 18 H 5.409840 4.393153 0.000000 19 H 3.064027 2.889523 3.735436 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7426736 0.6174460 0.5509429 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9758863773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000486 0.000131 0.000397 Rot= 1.000000 -0.000031 0.000058 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114115159622E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069520 -0.000070516 -0.000161350 2 6 0.000017077 0.000041154 -0.000002490 3 6 -0.000239806 0.000109856 0.000235944 4 6 -0.000407100 0.000077950 0.000288618 5 6 -0.000392930 -0.000060933 0.000183252 6 6 -0.000139544 -0.000111975 -0.000030579 7 1 -0.000019242 0.000021320 0.000041302 8 1 0.000028317 -0.000004293 -0.000027539 9 1 0.000014424 0.000009603 -0.000005493 10 6 -0.000321495 0.000214063 0.000439998 11 6 -0.000615691 0.000140608 0.000472146 12 1 -0.000047572 -0.000012798 0.000024766 13 1 -0.000007896 -0.000017228 -0.000009087 14 1 -0.000054845 0.000019105 0.000047516 15 8 0.001056376 0.000155340 -0.000531810 16 8 -0.000059802 -0.000603536 -0.000166254 17 16 0.001223257 0.000063301 -0.000892669 18 1 -0.000065752 0.000004591 0.000051099 19 1 -0.000037298 0.000024387 0.000042630 ------------------------------------------------------------------- Cartesian Forces: Max 0.001223257 RMS 0.000317536 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007076185 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 5.92277 # 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 -2.745442 -1.167854 -0.503164 2 6 0 -1.623136 -1.550833 0.136241 3 6 0 -0.713928 -0.580679 0.769875 4 6 0 -1.069441 0.857581 0.651333 5 6 0 -2.312371 1.188891 -0.064749 6 6 0 -3.100909 0.241804 -0.608402 7 1 0 0.659830 -2.050447 1.498419 8 1 0 -3.422215 -1.888753 -0.960360 9 1 0 -1.347921 -2.601713 0.223404 10 6 0 0.388792 -1.008181 1.411124 11 6 0 -0.298144 1.840766 1.147006 12 1 0 -2.561082 2.248373 -0.137432 13 1 0 -4.018592 0.488975 -1.138784 14 1 0 0.633558 1.673555 1.668696 15 8 0 1.711246 1.208363 -0.779758 16 8 0 3.233563 -0.822471 -0.188942 17 16 0 2.133239 -0.138679 -0.749271 18 1 0 -0.535341 2.890389 1.043417 19 1 0 1.065364 -0.359914 1.949049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347250 0.000000 3 C 2.468289 1.472871 0.000000 4 C 2.871277 2.524353 1.486282 0.000000 5 C 2.435982 2.832231 2.526460 1.472215 0.000000 6 C 1.457590 2.439642 2.876423 2.468396 1.346968 7 H 4.047367 2.705010 2.139674 3.487773 4.665918 8 H 1.089378 2.133871 3.469811 3.959224 3.392015 9 H 2.130004 1.089811 2.187499 3.496768 3.921974 10 C 3.676059 2.442877 1.345343 2.486925 3.781747 11 C 4.214750 3.778914 2.485659 1.344337 2.439345 12 H 3.440692 3.922832 3.498389 2.186652 1.090707 13 H 2.184034 3.394807 3.963325 3.469565 2.134156 14 H 4.920185 4.223478 2.775819 2.145005 3.452279 15 O 5.058160 4.423836 3.388732 3.146949 4.086700 16 O 5.997210 4.921766 4.069456 4.695155 5.900711 17 S 4.992124 4.109582 3.257227 3.634747 4.689826 18 H 4.872966 4.661622 3.486407 2.138059 2.698326 19 H 4.603081 3.454359 2.145942 2.779164 4.226497 6 7 8 9 10 6 C 0.000000 7 H 4.882240 0.000000 8 H 2.183206 4.768105 0.000000 9 H 3.442449 2.441438 2.492449 0.000000 10 C 4.221251 1.080463 4.574178 2.639354 0.000000 11 C 3.673367 4.022777 5.301898 4.657326 2.942471 12 H 2.130621 5.615170 4.305180 5.012514 4.658855 13 H 1.088366 5.940634 2.457864 4.305855 5.307404 14 H 4.602318 3.727985 6.004271 4.928797 2.705174 15 O 4.911256 4.112835 5.998097 4.988137 3.385546 16 O 6.436937 3.313490 6.784646 4.932111 3.269163 17 S 5.249850 3.298166 5.828412 4.373912 2.909714 18 H 4.040501 5.103657 5.932062 5.612119 4.023441 19 H 4.925490 1.795948 5.562407 3.718529 1.080447 11 12 13 14 15 11 C 0.000000 12 H 2.633783 0.000000 13 H 4.570985 2.494498 0.000000 14 H 1.080827 3.714598 5.561265 0.000000 15 O 2.854821 4.443759 5.785971 2.715279 0.000000 16 O 4.620664 6.558250 7.430736 4.054749 2.605916 17 S 3.664108 5.301794 6.196023 3.373396 1.411925 18 H 1.081065 2.431094 4.760444 1.799439 3.346689 19 H 2.710243 4.930282 6.008488 2.097630 3.212949 16 17 18 19 16 O 0.000000 17 S 1.411471 0.000000 18 H 5.432188 4.417046 0.000000 19 H 3.079943 2.910366 3.734553 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7332782 0.6141271 0.5488229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6285754279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 0.000057 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115636955837E-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=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063643 -0.000066093 -0.000143433 2 6 0.000018546 0.000039352 -0.000001651 3 6 -0.000221738 0.000102887 0.000216924 4 6 -0.000379372 0.000072825 0.000266697 5 6 -0.000365223 -0.000058983 0.000165813 6 6 -0.000131340 -0.000106392 -0.000025015 7 1 -0.000017191 0.000020207 0.000037198 8 1 0.000026260 -0.000003843 -0.000024403 9 1 0.000013802 0.000009453 -0.000005083 10 6 -0.000295519 0.000201320 0.000401733 11 6 -0.000576466 0.000129365 0.000436230 12 1 -0.000044085 -0.000012332 0.000022179 13 1 -0.000007516 -0.000016341 -0.000007921 14 1 -0.000052105 0.000017785 0.000044576 15 8 0.001000167 0.000147420 -0.000481614 16 8 -0.000074452 -0.000560573 -0.000157674 17 16 0.001139094 0.000057361 -0.000830929 18 1 -0.000061267 0.000004064 0.000046482 19 1 -0.000035238 0.000022517 0.000039892 ------------------------------------------------------------------- Cartesian Forces: Max 0.001139094 RMS 0.000295910 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007530010 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 6.19202 # 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 -2.744089 -1.169403 -0.506242 2 6 0 -1.622765 -1.550118 0.136153 3 6 0 -0.718565 -0.578397 0.774662 4 6 0 -1.077664 0.859172 0.657097 5 6 0 -2.320183 1.187839 -0.061100 6 6 0 -3.104004 0.239359 -0.609069 7 1 0 0.655634 -2.045436 1.507770 8 1 0 -3.416865 -1.891405 -0.967530 9 1 0 -1.344388 -2.600286 0.221953 10 6 0 0.382378 -1.003813 1.420003 11 6 0 -0.310685 1.843652 1.156610 12 1 0 -2.572473 2.246602 -0.131708 13 1 0 -4.021198 0.484642 -1.141196 14 1 0 0.620537 1.678017 1.679646 15 8 0 1.727616 1.210923 -0.787548 16 8 0 3.233055 -0.832222 -0.191113 17 16 0 2.142163 -0.137967 -0.756259 18 1 0 -0.551197 2.892714 1.055437 19 1 0 1.056898 -0.353764 1.958295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347213 0.000000 3 C 2.468349 1.472927 0.000000 4 C 2.871488 2.524519 1.486398 0.000000 5 C 2.436070 2.832262 2.526512 1.472305 0.000000 6 C 1.457643 2.439601 2.876414 2.468481 1.346945 7 H 4.047443 2.705139 2.139644 3.487795 4.665930 8 H 1.089359 2.133867 3.469877 3.959413 3.392060 9 H 2.129990 1.089820 2.187505 3.496904 3.922012 10 C 3.675953 2.442809 1.345184 2.486858 3.781645 11 C 4.214858 3.778963 2.485673 1.344236 2.439465 12 H 3.440758 3.922853 3.498442 2.186694 1.090695 13 H 2.184042 3.394754 3.963326 3.469658 2.134139 14 H 4.920022 4.223225 2.775535 2.144761 3.452290 15 O 5.073581 4.438651 3.409687 3.174952 4.112533 16 O 5.994935 4.919499 4.075837 4.707714 5.910668 17 S 5.000182 4.118890 3.274364 3.655016 4.706754 18 H 4.873234 4.661769 3.486468 2.138021 2.698623 19 H 4.602902 3.454281 2.145627 2.778612 4.226011 6 7 8 9 10 6 C 0.000000 7 H 4.882231 0.000000 8 H 2.183239 4.768238 0.000000 9 H 3.442445 2.441572 2.492497 0.000000 10 C 4.221075 1.080440 4.574099 2.639274 0.000000 11 C 3.673420 4.022697 5.301979 4.657328 2.942408 12 H 2.130593 5.615172 4.305194 5.012543 4.658771 13 H 1.088379 5.940630 2.457840 4.305841 5.307233 14 H 4.602191 3.727583 6.004076 4.928456 2.704875 15 O 4.931566 4.125712 6.010201 4.998161 3.404115 16 O 6.440597 3.316803 6.778357 4.924394 3.278947 17 S 5.261778 3.312707 5.832836 4.379035 2.929616 18 H 4.040755 5.103565 5.932305 5.612209 4.023356 19 H 4.925065 1.796035 5.562315 3.718591 1.080417 11 12 13 14 15 11 C 0.000000 12 H 2.633974 0.000000 13 H 4.571076 2.494469 0.000000 14 H 1.080821 3.714782 5.561205 0.000000 15 O 2.887000 4.471411 5.805292 2.744239 0.000000 16 O 4.640555 6.571670 7.433773 4.077535 2.607015 17 S 3.688135 5.320153 6.206677 3.398054 1.411500 18 H 1.081024 2.431528 4.760768 1.799468 3.379053 19 H 2.709541 4.929741 6.008064 2.096709 3.230752 16 17 18 19 16 O 0.000000 17 S 1.411179 0.000000 18 H 5.454319 4.440884 0.000000 19 H 3.095890 2.931411 3.733730 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240392 0.6108404 0.5467026 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2851097742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 0.000130 0.000395 Rot= 1.000000 -0.000027 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117054591435E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.62D-08 Max=5.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058481 -0.000061979 -0.000127698 2 6 0.000018963 0.000037337 0.000000026 3 6 -0.000205636 0.000095774 0.000200675 4 6 -0.000353332 0.000067653 0.000246716 5 6 -0.000338947 -0.000057076 0.000149831 6 6 -0.000122733 -0.000100818 -0.000021060 7 1 -0.000015537 0.000019084 0.000033785 8 1 0.000024402 -0.000003411 -0.000021657 9 1 0.000013074 0.000009234 -0.000004563 10 6 -0.000273108 0.000188500 0.000369118 11 6 -0.000538903 0.000118511 0.000402732 12 1 -0.000040789 -0.000011852 0.000019830 13 1 -0.000007010 -0.000015454 -0.000007021 14 1 -0.000049362 0.000016476 0.000041595 15 8 0.000945988 0.000139839 -0.000435468 16 8 -0.000088087 -0.000519805 -0.000150241 17 16 0.001062919 0.000053725 -0.000776286 18 1 -0.000057000 0.000003560 0.000042269 19 1 -0.000033381 0.000020701 0.000037416 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062919 RMS 0.000276082 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008061903 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 6.46127 # 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 -2.742756 -1.170965 -0.509190 2 6 0 -1.622368 -1.549399 0.136109 3 6 0 -0.723192 -0.576114 0.779427 4 6 0 -1.085892 0.860732 0.662808 5 6 0 -2.327953 1.186747 -0.057555 6 6 0 -3.107106 0.236873 -0.609702 7 1 0 0.651546 -2.040410 1.516924 8 1 0 -3.411567 -1.894072 -0.974451 9 1 0 -1.340811 -2.598837 0.220561 10 6 0 0.376009 -0.999439 1.428795 11 6 0 -0.323232 1.846510 1.166120 12 1 0 -2.583782 2.244777 -0.126207 13 1 0 -4.023820 0.480255 -1.143551 14 1 0 0.607390 1.682477 1.690716 15 8 0 1.744199 1.213573 -0.795103 16 8 0 3.232297 -0.841997 -0.193296 17 16 0 2.151072 -0.137228 -0.763299 18 1 0 -0.567000 2.894993 1.067177 19 1 0 1.048340 -0.347655 1.967677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347179 0.000000 3 C 2.468404 1.472976 0.000000 4 C 2.871684 2.524668 1.486498 0.000000 5 C 2.436152 2.832287 2.526554 1.472387 0.000000 6 C 1.457690 2.439560 2.876399 2.468560 1.346925 7 H 4.047512 2.705259 2.139619 3.487811 4.665934 8 H 1.089339 2.133864 3.469936 3.959586 3.392103 9 H 2.129978 1.089828 2.187508 3.497025 3.922046 10 C 3.675854 2.442745 1.345038 2.486791 3.781542 11 C 4.214963 3.779004 2.485681 1.344147 2.439585 12 H 3.440819 3.922869 3.498485 2.186733 1.090683 13 H 2.184048 3.394702 3.963320 3.469743 2.134124 14 H 4.919877 4.222990 2.775271 2.144542 3.452309 15 O 5.089256 4.453643 3.430764 3.203031 4.138492 16 O 5.992434 4.916981 4.082007 4.720059 5.920355 17 S 5.008266 4.128197 3.291507 3.675273 4.723626 18 H 4.873485 4.661900 3.486515 2.137986 2.698904 19 H 4.602729 3.454202 2.145334 2.778098 4.225554 6 7 8 9 10 6 C 0.000000 7 H 4.882215 0.000000 8 H 2.183269 4.768360 0.000000 9 H 3.442439 2.441697 2.492545 0.000000 10 C 4.220904 1.080419 4.574024 2.639200 0.000000 11 C 3.673476 4.022611 5.302057 4.657323 2.942340 12 H 2.130566 5.615163 4.305208 5.012566 4.658684 13 H 1.088391 5.940617 2.457819 4.305827 5.307067 14 H 4.602083 3.727202 6.003901 4.928133 2.704592 15 O 4.952118 4.138570 6.022586 5.008326 3.422731 16 O 6.444020 3.319838 6.771853 4.916410 3.288517 17 S 5.273707 3.327175 5.837297 4.384147 2.949497 18 H 4.040998 5.103463 5.932533 5.612283 4.023263 19 H 4.924661 1.796118 5.562220 3.718639 1.080391 11 12 13 14 15 11 C 0.000000 12 H 2.634162 0.000000 13 H 4.571169 2.494441 0.000000 14 H 1.080816 3.714965 5.561161 0.000000 15 O 2.919122 4.499135 5.824879 2.773355 0.000000 16 O 4.660243 6.584789 7.436570 4.100318 2.608060 17 S 3.712149 5.338415 6.217328 3.422933 1.411106 18 H 1.080986 2.431945 4.761080 1.799497 3.411290 19 H 2.708886 4.929236 6.007661 2.095849 3.248785 16 17 18 19 16 O 0.000000 17 S 1.410904 0.000000 18 H 5.476180 4.464631 0.000000 19 H 3.111888 2.952715 3.732961 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149357 0.6075863 0.5445846 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9454553401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 0.000128 0.000394 Rot= 1.000000 -0.000025 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118375981039E-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=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.58D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053958 -0.000058162 -0.000113906 2 6 0.000018514 0.000035133 0.000002328 3 6 -0.000191302 0.000088535 0.000186842 4 6 -0.000328854 0.000062441 0.000228371 5 6 -0.000314092 -0.000055242 0.000135215 6 6 -0.000113896 -0.000095288 -0.000018358 7 1 -0.000014231 0.000017946 0.000030971 8 1 0.000022729 -0.000002992 -0.000019249 9 1 0.000012269 0.000008950 -0.000003958 10 6 -0.000253918 0.000175668 0.000341469 11 6 -0.000502739 0.000108119 0.000371117 12 1 -0.000037682 -0.000011373 0.000017707 13 1 -0.000006415 -0.000014573 -0.000006329 14 1 -0.000046603 0.000015196 0.000038592 15 8 0.000893791 0.000132693 -0.000392634 16 8 -0.000100781 -0.000481077 -0.000143965 17 16 0.000993895 0.000051989 -0.000727799 18 1 -0.000052912 0.000003094 0.000038368 19 1 -0.000031729 0.000018943 0.000035217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993895 RMS 0.000257845 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008684852 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 6.73051 # 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 -2.741439 -1.172540 -0.512018 2 6 0 -1.621961 -1.548686 0.136128 3 6 0 -0.727822 -0.573848 0.784196 4 6 0 -1.094112 0.862251 0.668467 5 6 0 -2.335666 1.185615 -0.054116 6 6 0 -3.110195 0.234352 -0.610318 7 1 0 0.647506 -2.035395 1.525970 8 1 0 -3.406313 -1.896748 -0.981149 9 1 0 -1.337224 -2.597379 0.219266 10 6 0 0.369649 -0.995085 1.437559 11 6 0 -0.335752 1.849326 1.175508 12 1 0 -2.594988 2.242900 -0.120927 13 1 0 -4.026427 0.475826 -1.145884 14 1 0 0.594170 1.686913 1.701836 15 8 0 1.760973 1.216317 -0.802401 16 8 0 3.231277 -0.851785 -0.195501 17 16 0 2.159977 -0.136443 -0.770415 18 1 0 -0.582707 2.897217 1.078612 19 1 0 1.039670 -0.341612 1.977231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347149 0.000000 3 C 2.468452 1.473020 0.000000 4 C 2.871864 2.524802 1.486587 0.000000 5 C 2.436231 2.832309 2.526587 1.472463 0.000000 6 C 1.457734 2.439518 2.876380 2.468631 1.346907 7 H 4.047575 2.705370 2.139597 3.487821 4.665929 8 H 1.089321 2.133862 3.469989 3.959745 3.392144 9 H 2.129968 1.089837 2.187510 3.497131 3.922075 10 C 3.675760 2.442685 1.344904 2.486723 3.781439 11 C 4.215062 3.779039 2.485682 1.344068 2.439702 12 H 3.440876 3.922880 3.498517 2.186770 1.090671 13 H 2.184053 3.394651 3.963309 3.469822 2.134110 14 H 4.919746 4.222769 2.775025 2.144345 3.452334 15 O 5.105161 4.468817 3.451967 3.231149 4.164532 16 O 5.989691 4.914221 4.087972 4.732161 5.929742 17 S 5.016388 4.137549 3.308704 3.695520 4.740436 18 H 4.873721 4.662015 3.486550 2.137953 2.699171 19 H 4.602563 3.454123 2.145062 2.777620 4.225126 6 7 8 9 10 6 C 0.000000 7 H 4.882192 0.000000 8 H 2.183297 4.768472 0.000000 9 H 3.442432 2.441814 2.492591 0.000000 10 C 4.220738 1.080401 4.573952 2.639129 0.000000 11 C 3.673534 4.022521 5.302131 4.657310 2.942267 12 H 2.130542 5.615144 4.305220 5.012585 4.658594 13 H 1.088402 5.940596 2.457801 4.305814 5.306905 14 H 4.601990 3.726842 6.003741 4.927825 2.704323 15 O 4.972869 4.151476 6.035227 5.018656 3.441439 16 O 6.447172 3.322690 6.765116 4.908190 3.297929 17 S 5.285625 3.341702 5.841804 4.389316 2.969460 18 H 4.041230 5.103353 5.932746 5.612341 4.023163 19 H 4.924279 1.796198 5.562124 3.718676 1.080370 11 12 13 14 15 11 C 0.000000 12 H 2.634348 0.000000 13 H 4.571263 2.494415 0.000000 14 H 1.080811 3.715146 5.561128 0.000000 15 O 2.951115 4.526883 5.844681 2.802516 0.000000 16 O 4.679675 6.597575 7.439088 4.123010 2.609055 17 S 3.736115 5.356566 6.227956 3.447957 1.410740 18 H 1.080949 2.432345 4.761379 1.799523 3.443323 19 H 2.708275 4.928763 6.007277 2.095048 3.267074 16 17 18 19 16 O 0.000000 17 S 1.410646 0.000000 18 H 5.497713 4.488242 0.000000 19 H 3.127967 2.974347 3.732243 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059470 0.6043647 0.5424710 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6095558114 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000487 0.000125 0.000393 Rot= 1.000000 -0.000022 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119608193166E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049985 -0.000054635 -0.000101807 2 6 0.000017379 0.000032765 0.000005059 3 6 -0.000178536 0.000081213 0.000175090 4 6 -0.000305839 0.000057188 0.000211404 5 6 -0.000290641 -0.000053498 0.000121865 6 6 -0.000105019 -0.000089847 -0.000016600 7 1 -0.000013236 0.000016791 0.000028684 8 1 0.000021226 -0.000002586 -0.000017133 9 1 0.000011415 0.000008610 -0.000003299 10 6 -0.000237657 0.000162892 0.000318190 11 6 -0.000467803 0.000098258 0.000341003 12 1 -0.000034759 -0.000010899 0.000015797 13 1 -0.000005763 -0.000013701 -0.000005798 14 1 -0.000043824 0.000013962 0.000035587 15 8 0.000843587 0.000126043 -0.000352607 16 8 -0.000112629 -0.000444294 -0.000138855 17 16 0.000931367 0.000051819 -0.000684583 18 1 -0.000048985 0.000002679 0.000034725 19 1 -0.000030267 0.000017241 0.000033279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931367 RMS 0.000241046 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009407808 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 6.99976 # 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 -2.740136 -1.174129 -0.514737 2 6 0 -1.621563 -1.547989 0.136230 3 6 0 -0.732469 -0.571612 0.788998 4 6 0 -1.102313 0.863720 0.674074 5 6 0 -2.343309 1.184442 -0.050784 6 6 0 -3.113254 0.231798 -0.610937 7 1 0 0.643452 -2.030420 1.534999 8 1 0 -3.401098 -1.899430 -0.987649 9 1 0 -1.333660 -2.595925 0.218100 10 6 0 0.363256 -0.990774 1.446359 11 6 0 -0.348207 1.852089 1.184740 12 1 0 -2.606070 2.240973 -0.115865 13 1 0 -4.028990 0.471365 -1.148226 14 1 0 0.580935 1.691305 1.712933 15 8 0 1.777916 1.219161 -0.809419 16 8 0 3.229979 -0.861576 -0.197740 17 16 0 2.168890 -0.135591 -0.777631 18 1 0 -0.598266 2.899378 1.089704 19 1 0 1.030857 -0.335659 1.987001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347121 0.000000 3 C 2.468496 1.473059 0.000000 4 C 2.872031 2.524923 1.486664 0.000000 5 C 2.436304 2.832326 2.526612 1.472533 0.000000 6 C 1.457773 2.439476 2.876356 2.468696 1.346891 7 H 4.047631 2.705473 2.139578 3.487826 4.665918 8 H 1.089303 2.133861 3.470037 3.959891 3.392182 9 H 2.129960 1.089845 2.187510 3.497224 3.922100 10 C 3.675671 2.442628 1.344780 2.486657 3.781335 11 C 4.215155 3.779065 2.485678 1.343997 2.439816 12 H 3.440929 3.922887 3.498542 2.186805 1.090659 13 H 2.184057 3.394602 3.963292 3.469893 2.134099 14 H 4.919627 4.222559 2.774793 2.144166 3.452363 15 O 5.121276 4.484175 3.473304 3.259265 4.190612 16 O 5.986689 4.911228 4.093743 4.743992 5.938798 17 S 5.024561 4.146992 3.326008 3.715756 4.757178 18 H 4.873940 4.662115 3.486575 2.137923 2.699425 19 H 4.602403 3.454045 2.144809 2.777175 4.224722 6 7 8 9 10 6 C 0.000000 7 H 4.882163 0.000000 8 H 2.183324 4.768574 0.000000 9 H 3.442423 2.441924 2.492637 0.000000 10 C 4.220577 1.080384 4.573884 2.639064 0.000000 11 C 3.673592 4.022430 5.302199 4.657289 2.942192 12 H 2.130520 5.615117 4.305231 5.012599 4.658501 13 H 1.088413 5.940567 2.457784 4.305801 5.306745 14 H 4.601908 3.726500 6.003591 4.927529 2.704069 15 O 4.993778 4.164502 6.048104 5.029173 3.460291 16 O 6.450024 3.325463 6.758127 4.899765 3.307243 17 S 5.297529 3.356426 5.846367 4.394608 2.989613 18 H 4.041451 5.103240 5.932944 5.612384 4.023059 19 H 4.923916 1.796275 5.562028 3.718704 1.080352 11 12 13 14 15 11 C 0.000000 12 H 2.634530 0.000000 13 H 4.571355 2.494390 0.000000 14 H 1.080807 3.715324 5.561105 0.000000 15 O 2.982896 4.554608 5.864652 2.831597 0.000000 16 O 4.698792 6.609991 7.441289 4.145517 2.610001 17 S 3.759994 5.374592 6.238546 3.473047 1.410398 18 H 1.080914 2.432729 4.761664 1.799547 3.475060 19 H 2.707707 4.928318 6.006912 2.094308 3.285655 16 17 18 19 16 O 0.000000 17 S 1.410403 0.000000 18 H 5.518854 4.511666 0.000000 19 H 3.144173 2.996388 3.731574 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970535 0.6011759 0.5403640 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2773437640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000487 0.000121 0.000392 Rot= 1.000000 -0.000019 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120757689018E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.90D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.49D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046467 -0.000051394 -0.000091169 2 6 0.000015726 0.000030275 0.000008038 3 6 -0.000167152 0.000073831 0.000165121 4 6 -0.000284198 0.000051918 0.000195581 5 6 -0.000268576 -0.000051855 0.000109685 6 6 -0.000096281 -0.000084550 -0.000015501 7 1 -0.000012513 0.000015622 0.000026852 8 1 0.000019876 -0.000002194 -0.000015273 9 1 0.000010538 0.000008222 -0.000002624 10 6 -0.000224063 0.000150252 0.000298750 11 6 -0.000434017 0.000088986 0.000312179 12 1 -0.000032017 -0.000010436 0.000014074 13 1 -0.000005083 -0.000012848 -0.000005382 14 1 -0.000041032 0.000012783 0.000032611 15 8 0.000795467 0.000119936 -0.000315047 16 8 -0.000123714 -0.000409372 -0.000134892 17 16 0.000874772 0.000052901 -0.000645885 18 1 -0.000045200 0.000002326 0.000031289 19 1 -0.000029000 0.000015599 0.000031593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874772 RMS 0.000225567 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010241996 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 7.26901 # 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 -2.738843 -1.175732 -0.517355 2 6 0 -1.621188 -1.547317 0.136431 3 6 0 -0.737149 -0.569425 0.793860 4 6 0 -1.110480 0.865129 0.679624 5 6 0 -2.350867 1.183226 -0.047560 6 6 0 -3.116267 0.229217 -0.611571 7 1 0 0.639317 -2.025515 1.544105 8 1 0 -3.395916 -1.902114 -0.993975 9 1 0 -1.330148 -2.594489 0.217091 10 6 0 0.356787 -0.986534 1.455259 11 6 0 -0.360557 1.854786 1.193777 12 1 0 -2.617010 2.238997 -0.111017 13 1 0 -4.031488 0.466882 -1.150599 14 1 0 0.567746 1.695634 1.723927 15 8 0 1.795008 1.222113 -0.816128 16 8 0 3.228391 -0.871360 -0.200029 17 16 0 2.177824 -0.134650 -0.784969 18 1 0 -0.613623 2.901467 1.100404 19 1 0 1.021867 -0.329823 1.997041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347095 0.000000 3 C 2.468536 1.473095 0.000000 4 C 2.872184 2.525030 1.486732 0.000000 5 C 2.436374 2.832340 2.526630 1.472597 0.000000 6 C 1.457809 2.439435 2.876329 2.468755 1.346878 7 H 4.047680 2.705568 2.139562 3.487827 4.665899 8 H 1.089285 2.133860 3.470080 3.960023 3.392219 9 H 2.129954 1.089853 2.187509 3.497306 3.922122 10 C 3.675586 2.442574 1.344665 2.486591 3.781232 11 C 4.215242 3.779084 2.485670 1.343934 2.439928 12 H 3.440978 3.922890 3.498558 2.186838 1.090647 13 H 2.184059 3.394554 3.963272 3.469958 2.134088 14 H 4.919514 4.222357 2.774575 2.144003 3.452394 15 O 5.137580 4.499723 3.494780 3.287334 4.216691 16 O 5.983412 4.908008 4.099328 4.755521 5.947495 17 S 5.032801 4.156572 3.343471 3.735978 4.773846 18 H 4.874142 4.662200 3.486592 2.137895 2.699665 19 H 4.602249 3.453969 2.144573 2.776761 4.224340 6 7 8 9 10 6 C 0.000000 7 H 4.882127 0.000000 8 H 2.183348 4.768667 0.000000 9 H 3.442414 2.442026 2.492681 0.000000 10 C 4.220419 1.080369 4.573818 2.639002 0.000000 11 C 3.673649 4.022339 5.302260 4.657260 2.942117 12 H 2.130499 5.615082 4.305242 5.012609 4.658405 13 H 1.088424 5.940530 2.457769 4.305788 5.306588 14 H 4.601834 3.726178 6.003448 4.927241 2.703832 15 O 5.014808 4.177727 6.061197 5.039900 3.479339 16 O 6.452544 3.328270 6.750870 4.891159 3.316527 17 S 5.309413 3.371492 5.850999 4.400090 3.010066 18 H 4.041659 5.103125 5.933125 5.612413 4.022955 19 H 4.923569 1.796348 5.561932 3.718724 1.080337 11 12 13 14 15 11 C 0.000000 12 H 2.634709 0.000000 13 H 4.571446 2.494367 0.000000 14 H 1.080802 3.715499 5.561087 0.000000 15 O 3.014374 4.582263 5.884752 2.860467 0.000000 16 O 4.717533 6.622005 7.443140 4.167745 2.610899 17 S 3.783737 5.392480 6.249087 3.498120 1.410080 18 H 1.080881 2.433099 4.761935 1.799569 3.506398 19 H 2.707184 4.927897 6.006561 2.093631 3.304568 16 17 18 19 16 O 0.000000 17 S 1.410173 0.000000 18 H 5.539533 4.534845 0.000000 19 H 3.160558 3.018925 3.730954 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882375 0.5980200 0.5382652 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9487536137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 0.000055 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121830521540E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.45D-08 Max=5.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043327 -0.000048436 -0.000081795 2 6 0.000013703 0.000027686 0.000011114 3 6 -0.000156972 0.000066438 0.000156679 4 6 -0.000263873 0.000046657 0.000180744 5 6 -0.000247878 -0.000050311 0.000098589 6 6 -0.000087830 -0.000079451 -0.000014855 7 1 -0.000012034 0.000014440 0.000025417 8 1 0.000018661 -0.000001816 -0.000013630 9 1 0.000009657 0.000007795 -0.000001952 10 6 -0.000212895 0.000137838 0.000282654 11 6 -0.000401367 0.000080343 0.000284514 12 1 -0.000029451 -0.000009982 0.000012528 13 1 -0.000004409 -0.000012022 -0.000005040 14 1 -0.000038243 0.000011671 0.000029697 15 8 0.000749563 0.000114387 -0.000279778 16 8 -0.000134113 -0.000376269 -0.000132046 17 16 0.000823632 0.000054974 -0.000611025 18 1 -0.000041560 0.000002040 0.000028042 19 1 -0.000027920 0.000014016 0.000030143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823632 RMS 0.000211327 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011197293 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 7.53825 # 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 -2.737561 -1.177352 -0.519881 2 6 0 -1.620852 -1.546681 0.136746 3 6 0 -0.741877 -0.567302 0.798806 4 6 0 -1.118596 0.866469 0.685110 5 6 0 -2.358325 1.181966 -0.044446 6 6 0 -3.119222 0.226611 -0.612230 7 1 0 0.635030 -2.020711 1.553383 8 1 0 -3.390763 -1.904795 -1.000148 9 1 0 -1.326717 -2.593083 0.216261 10 6 0 0.350197 -0.982392 1.464324 11 6 0 -0.372754 1.857407 1.202574 12 1 0 -2.627788 2.236972 -0.106381 13 1 0 -4.033904 0.462388 -1.153019 14 1 0 0.554668 1.699883 1.734736 15 8 0 1.812227 1.225183 -0.822496 16 8 0 3.226498 -0.881129 -0.202384 17 16 0 2.186789 -0.133599 -0.792448 18 1 0 -0.628715 2.903480 1.110656 19 1 0 1.012661 -0.324133 2.007407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347072 0.000000 3 C 2.468573 1.473127 0.000000 4 C 2.872325 2.525125 1.486790 0.000000 5 C 2.436440 2.832351 2.526642 1.472656 0.000000 6 C 1.457843 2.439394 2.876298 2.468808 1.346865 7 H 4.047722 2.705655 2.139546 3.487824 4.665874 8 H 1.089267 2.133860 3.470118 3.960144 3.392254 9 H 2.129949 1.089860 2.187506 3.497376 3.922140 10 C 3.675504 2.442523 1.344559 2.486527 3.781128 11 C 4.215320 3.779094 2.485658 1.343878 2.440035 12 H 3.441023 3.922890 3.498568 2.186869 1.090635 13 H 2.184060 3.394507 3.963247 3.470017 2.134079 14 H 4.919406 4.222160 2.774369 2.143854 3.452427 15 O 5.154058 4.515463 3.516400 3.315309 4.242727 16 O 5.979846 4.904567 4.104737 4.766717 5.955800 17 S 5.041124 4.166333 3.361141 3.756179 4.790436 18 H 4.874327 4.662271 3.486601 2.137869 2.699893 19 H 4.602100 3.453894 2.144353 2.776375 4.223977 6 7 8 9 10 6 C 0.000000 7 H 4.882084 0.000000 8 H 2.183370 4.768749 0.000000 9 H 3.442405 2.442121 2.492726 0.000000 10 C 4.220265 1.080355 4.573754 2.638944 0.000000 11 C 3.673703 4.022251 5.302313 4.657222 2.942046 12 H 2.130480 5.615039 4.305251 5.012616 4.658306 13 H 1.088433 5.940484 2.457754 4.305775 5.306432 14 H 4.601766 3.725879 6.003309 4.926960 2.703615 15 O 5.035925 4.191232 6.074490 5.050855 3.498638 16 O 6.454706 3.331227 6.743328 4.882399 3.325850 17 S 5.321276 3.387045 5.855712 4.405823 3.030931 18 H 4.041854 5.103010 5.933288 5.612428 4.022854 19 H 4.923238 1.796419 5.561836 3.718739 1.080325 11 12 13 14 15 11 C 0.000000 12 H 2.634883 0.000000 13 H 4.571533 2.494346 0.000000 14 H 1.080797 3.715669 5.561071 0.000000 15 O 3.045449 4.609801 5.904943 2.888985 0.000000 16 O 4.735832 6.633584 7.444608 4.189598 2.611753 17 S 3.807292 5.410216 6.259571 3.523086 1.409783 18 H 1.080848 2.433455 4.762191 1.799587 3.537224 19 H 2.706705 4.927497 6.006224 2.093024 3.323859 16 17 18 19 16 O 0.000000 17 S 1.409955 0.000000 18 H 5.559676 4.557709 0.000000 19 H 3.177183 3.042050 3.730383 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794830 0.5948972 0.5361766 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6237350869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000484 0.000110 0.000391 Rot= 1.000000 -0.000011 0.000055 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122832484343E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.41D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040492 -0.000045767 -0.000073493 2 6 0.000011431 0.000025037 0.000014157 3 6 -0.000147840 0.000059080 0.000149561 4 6 -0.000244814 0.000041442 0.000166786 5 6 -0.000228531 -0.000048864 0.000088496 6 6 -0.000079790 -0.000074592 -0.000014483 7 1 -0.000011765 0.000013255 0.000024324 8 1 0.000017567 -0.000001458 -0.000012180 9 1 0.000008795 0.000007342 -0.000001310 10 6 -0.000203925 0.000125741 0.000269434 11 6 -0.000369896 0.000072358 0.000257986 12 1 -0.000027061 -0.000009540 0.000011144 13 1 -0.000003758 -0.000011230 -0.000004750 14 1 -0.000035477 0.000010632 0.000026877 15 8 0.000706045 0.000109384 -0.000246742 16 8 -0.000143887 -0.000344946 -0.000130267 17 16 0.000777502 0.000057804 -0.000579405 18 1 -0.000038067 0.000001824 0.000024966 19 1 -0.000027022 0.000012498 0.000028898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777502 RMS 0.000198262 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012286335 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 7.80749 # 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 -2.736289 -1.178989 -0.522321 2 6 0 -1.620570 -1.546093 0.137187 3 6 0 -0.746665 -0.565262 0.803858 4 6 0 -1.126645 0.867730 0.690521 5 6 0 -2.365670 1.180660 -0.041443 6 6 0 -3.122108 0.223983 -0.612921 7 1 0 0.630521 -2.016043 1.562927 8 1 0 -3.385638 -1.907470 -1.006185 9 1 0 -1.323391 -2.591723 0.215630 10 6 0 0.343439 -0.978378 1.473619 11 6 0 -0.384752 1.859942 1.211079 12 1 0 -2.638383 2.234900 -0.101953 13 1 0 -4.036223 0.457892 -1.155494 14 1 0 0.541766 1.704037 1.745279 15 8 0 1.829553 1.228380 -0.828494 16 8 0 3.224286 -0.890872 -0.204822 17 16 0 2.195794 -0.132415 -0.800084 18 1 0 -0.643476 2.905409 1.120397 19 1 0 1.003196 -0.318621 2.018158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347050 0.000000 3 C 2.468606 1.473156 0.000000 4 C 2.872454 2.525209 1.486841 0.000000 5 C 2.436502 2.832360 2.526649 1.472711 0.000000 6 C 1.457873 2.439353 2.876265 2.468854 1.346855 7 H 4.047756 2.705735 2.139531 3.487818 4.665841 8 H 1.089249 2.133860 3.470152 3.960251 3.392286 9 H 2.129946 1.089868 2.187503 3.497434 3.922156 10 C 3.675424 2.442475 1.344460 2.486465 3.781022 11 C 4.215389 3.779095 2.485643 1.343827 2.440138 12 H 3.441066 3.922886 3.498571 2.186897 1.090622 13 H 2.184060 3.394460 3.963219 3.470070 2.134070 14 H 4.919298 4.221966 2.774175 2.143717 3.452460 15 O 5.170694 4.531400 3.538167 3.343140 4.268679 16 O 5.975974 4.900909 4.109977 4.777544 5.963685 17 S 5.049546 4.176314 3.379061 3.776347 4.806938 18 H 4.874494 4.662326 3.486603 2.137845 2.700108 19 H 4.601957 3.453822 2.144147 2.776017 4.223630 6 7 8 9 10 6 C 0.000000 7 H 4.882034 0.000000 8 H 2.183390 4.768822 0.000000 9 H 3.442395 2.442210 2.492769 0.000000 10 C 4.220111 1.080342 4.573692 2.638890 0.000000 11 C 3.673753 4.022168 5.302355 4.657176 2.941981 12 H 2.130462 5.614987 4.305259 5.012620 4.658203 13 H 1.088442 5.940427 2.457741 4.305763 5.306275 14 H 4.601700 3.725604 6.003169 4.926682 2.703421 15 O 5.057097 4.205099 6.087967 5.062059 3.518245 16 O 6.456482 3.334451 6.735485 4.873504 3.335281 17 S 5.333117 3.403228 5.860519 4.411863 3.052311 18 H 4.042036 5.102900 5.933431 5.612429 4.022757 19 H 4.922919 1.796486 5.561740 3.718751 1.080315 11 12 13 14 15 11 C 0.000000 12 H 2.635052 0.000000 13 H 4.571615 2.494327 0.000000 14 H 1.080792 3.715835 5.561057 0.000000 15 O 3.076016 4.637176 5.925193 2.917011 0.000000 16 O 4.753620 6.644691 7.445666 4.210980 2.612561 17 S 3.830598 5.427784 6.269994 3.547849 1.409504 18 H 1.080816 2.433799 4.762432 1.799603 3.567419 19 H 2.706272 4.927113 6.005896 2.092493 3.343577 16 17 18 19 16 O 0.000000 17 S 1.409748 0.000000 18 H 5.579206 4.580183 0.000000 19 H 3.194112 3.065852 3.729862 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707770 0.5918085 0.5340999 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3022688096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000482 0.000104 0.000391 Rot= 1.000000 -0.000007 0.000056 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123769204959E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.37D-08 Max=5.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037912 -0.000043371 -0.000066137 2 6 0.000009027 0.000022364 0.000017092 3 6 -0.000139613 0.000051814 0.000143569 4 6 -0.000226996 0.000036308 0.000153640 5 6 -0.000210522 -0.000047507 0.000079348 6 6 -0.000072257 -0.000070031 -0.000014260 7 1 -0.000011672 0.000012077 0.000023507 8 1 0.000016582 -0.000001122 -0.000010898 9 1 0.000007962 0.000006871 -0.000000702 10 6 -0.000196917 0.000114060 0.000258657 11 6 -0.000339687 0.000065039 0.000232636 12 1 -0.000024839 -0.000009109 0.000009905 13 1 -0.000003149 -0.000010478 -0.000004494 14 1 -0.000032754 0.000009672 0.000024170 15 8 0.000665062 0.000104879 -0.000215951 16 8 -0.000153083 -0.000315387 -0.000129477 17 16 0.000735970 0.000061201 -0.000550503 18 1 -0.000034726 0.000001673 0.000022058 19 1 -0.000026301 0.000011044 0.000027839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735970 RMS 0.000186322 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013512076 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 8.07673 # 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 -2.735028 -1.180645 -0.524678 2 6 0 -1.620353 -1.545562 0.137762 3 6 0 -0.751526 -0.563321 0.809036 4 6 0 -1.134607 0.868902 0.695845 5 6 0 -2.372886 1.179305 -0.038552 6 6 0 -3.124917 0.221334 -0.613647 7 1 0 0.625720 -2.011543 1.572825 8 1 0 -3.380541 -1.910136 -1.012101 9 1 0 -1.320193 -2.590423 0.215209 10 6 0 0.336470 -0.974520 1.483204 11 6 0 -0.396498 1.862380 1.219243 12 1 0 -2.648776 2.232781 -0.097731 13 1 0 -4.038437 0.453401 -1.158028 14 1 0 0.529109 1.708079 1.755474 15 8 0 1.846965 1.231715 -0.834093 16 8 0 3.221742 -0.900577 -0.207362 17 16 0 2.204848 -0.131077 -0.807888 18 1 0 -0.657836 2.907251 1.129562 19 1 0 0.993431 -0.313318 2.029351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.468636 1.473183 0.000000 4 C 2.872572 2.525281 1.486885 0.000000 5 C 2.436561 2.832366 2.526650 1.472761 0.000000 6 C 1.457901 2.439313 2.876229 2.468896 1.346845 7 H 4.047782 2.705807 2.139516 3.487809 4.665800 8 H 1.089231 2.133860 3.470183 3.960347 3.392317 9 H 2.129945 1.089875 2.187500 3.497483 3.922169 10 C 3.675347 2.442429 1.344367 2.486405 3.780915 11 C 4.215446 3.779087 2.485627 1.343782 2.440236 12 H 3.441105 3.922880 3.498567 2.186924 1.090610 13 H 2.184059 3.394415 3.963186 3.470117 2.134062 14 H 4.919188 4.221773 2.773992 2.143591 3.452493 15 O 5.187473 4.547534 3.560082 3.370773 4.294504 16 O 5.971787 4.897041 4.115054 4.787966 5.971120 17 S 5.058080 4.186549 3.397268 3.796463 4.823342 18 H 4.874642 4.662366 3.486601 2.137823 2.700312 19 H 4.601818 3.453752 2.143955 2.775685 4.223297 6 7 8 9 10 6 C 0.000000 7 H 4.881975 0.000000 8 H 2.183409 4.768884 0.000000 9 H 3.442384 2.442294 2.492813 0.000000 10 C 4.219959 1.080330 4.573631 2.638842 0.000000 11 C 3.673797 4.022093 5.302385 4.657119 2.941925 12 H 2.130445 5.614924 4.305266 5.012621 4.658093 13 H 1.088450 5.940359 2.457728 4.305751 5.306117 14 H 4.601635 3.725357 6.003026 4.926404 2.703254 15 O 5.078294 4.219409 6.101617 5.073526 3.538210 16 O 6.457851 3.338060 6.727329 4.864496 3.344888 17 S 5.344934 3.420174 5.865435 4.418261 3.074302 18 H 4.042204 5.102797 5.933554 5.612413 4.022668 19 H 4.922609 1.796551 5.561644 3.718760 1.080307 11 12 13 14 15 11 C 0.000000 12 H 2.635218 0.000000 13 H 4.571691 2.494309 0.000000 14 H 1.080787 3.715997 5.561041 0.000000 15 O 3.105970 4.664338 5.945473 2.944405 0.000000 16 O 4.770828 6.655294 7.446289 4.231795 2.613327 17 S 3.853587 5.445164 6.280352 3.572313 1.409244 18 H 1.080785 2.434132 4.762657 1.799616 3.596858 19 H 2.705889 4.926740 6.005575 2.092044 3.363771 16 17 18 19 16 O 0.000000 17 S 1.409552 0.000000 18 H 5.598040 4.602185 0.000000 19 H 3.211406 3.090415 3.729393 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6621095 0.5887551 0.5320370 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9843814690 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000480 0.000096 0.000390 Rot= 1.000000 -0.000002 0.000056 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124646180063E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035560 -0.000041252 -0.000059591 2 6 0.000006585 0.000019705 0.000019840 3 6 -0.000132148 0.000044695 0.000138555 4 6 -0.000210383 0.000031295 0.000141293 5 6 -0.000193821 -0.000046233 0.000071062 6 6 -0.000065301 -0.000065786 -0.000014091 7 1 -0.000011733 0.000010917 0.000022927 8 1 0.000015687 -0.000000811 -0.000009756 9 1 0.000007166 0.000006393 -0.000000141 10 6 -0.000191626 0.000102899 0.000249870 11 6 -0.000310839 0.000058383 0.000208514 12 1 -0.000022783 -0.000008688 0.000008800 13 1 -0.000002590 -0.000009770 -0.000004261 14 1 -0.000030103 0.000008788 0.000021612 15 8 0.000626788 0.000100810 -0.000187449 16 8 -0.000161721 -0.000287572 -0.000129600 17 16 0.000698550 0.000064984 -0.000523826 18 1 -0.000031549 0.000001580 0.000019317 19 1 -0.000025740 0.000009661 0.000026925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698550 RMS 0.000175455 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014877099 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 8.34596 # 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 -2.733780 -1.182323 -0.526957 2 6 0 -1.620215 -1.545101 0.138479 3 6 0 -0.756471 -0.561497 0.814355 4 6 0 -1.142461 0.869976 0.701069 5 6 0 -2.379958 1.177901 -0.035777 6 6 0 -3.127641 0.218669 -0.614408 7 1 0 0.620562 -2.007245 1.583154 8 1 0 -3.375475 -1.912790 -1.017907 9 1 0 -1.317143 -2.589197 0.215008 10 6 0 0.329250 -0.970847 1.493129 11 6 0 -0.407941 1.864713 1.227014 12 1 0 -2.658945 2.230617 -0.093715 13 1 0 -4.040537 0.448925 -1.160616 14 1 0 0.516762 1.711996 1.765244 15 8 0 1.864442 1.235197 -0.839267 16 8 0 3.218855 -0.910234 -0.210024 17 16 0 2.213953 -0.129565 -0.815861 18 1 0 -0.671725 2.909002 1.138085 19 1 0 0.983327 -0.308254 2.041036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347012 0.000000 3 C 2.468662 1.473207 0.000000 4 C 2.872678 2.525343 1.486922 0.000000 5 C 2.436617 2.832370 2.526646 1.472807 0.000000 6 C 1.457927 2.439274 2.876190 2.468931 1.346837 7 H 4.047799 2.705872 2.139499 3.487797 4.665749 8 H 1.089213 2.133861 3.470210 3.960431 3.392344 9 H 2.129945 1.089883 2.187496 3.497520 3.922180 10 C 3.675271 2.442387 1.344280 2.486347 3.780804 11 C 4.215492 3.779067 2.485609 1.343741 2.440329 12 H 3.441142 3.922872 3.498557 2.186950 1.090597 13 H 2.184058 3.394370 3.963149 3.470158 2.134055 14 H 4.919074 4.221578 2.773821 2.143475 3.452524 15 O 5.204382 4.563867 3.582145 3.398159 4.320163 16 O 5.967272 4.892965 4.119974 4.797949 5.978074 17 S 5.066738 4.197065 3.415786 3.816500 4.839630 18 H 4.874770 4.662390 3.486596 2.137803 2.700505 19 H 4.601681 3.453686 2.143776 2.775376 4.222973 6 7 8 9 10 6 C 0.000000 7 H 4.881905 0.000000 8 H 2.183426 4.768936 0.000000 9 H 3.442374 2.442375 2.492856 0.000000 10 C 4.219805 1.080319 4.573570 2.638799 0.000000 11 C 3.673835 4.022028 5.302401 4.657050 2.941881 12 H 2.130430 5.614849 4.305272 5.012619 4.657977 13 H 1.088458 5.940277 2.457716 4.305740 5.305954 14 H 4.601569 3.725142 6.002875 4.926124 2.703119 15 O 5.099488 4.234240 6.115428 5.085270 3.558583 16 O 6.458789 3.342162 6.718852 4.855393 3.354731 17 S 5.356722 3.438001 5.870470 4.425056 3.096982 18 H 4.042357 5.102703 5.933653 5.612382 4.022590 19 H 4.922305 1.796615 5.561549 3.718769 1.080300 11 12 13 14 15 11 C 0.000000 12 H 2.635381 0.000000 13 H 4.571760 2.494294 0.000000 14 H 1.080781 3.716155 5.561023 0.000000 15 O 3.135209 4.691241 5.965758 2.971037 0.000000 16 O 4.787385 6.665358 7.446456 4.251950 2.614050 17 S 3.876185 5.462334 6.290640 3.596375 1.409000 18 H 1.080755 2.434457 4.762867 1.799626 3.625423 19 H 2.705558 4.926375 6.005256 2.091687 3.384487 16 17 18 19 16 O 0.000000 17 S 1.409365 0.000000 18 H 5.616100 4.623628 0.000000 19 H 3.229122 3.115803 3.728975 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534747 0.5857388 0.5299903 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6701518491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 0.000087 0.000390 Rot= 1.000000 0.000003 0.000056 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125468753786E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.30D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033401 -0.000039394 -0.000053742 2 6 0.000004161 0.000017087 0.000022385 3 6 -0.000125297 0.000037800 0.000134361 4 6 -0.000194940 0.000026458 0.000129720 5 6 -0.000178393 -0.000045029 0.000063599 6 6 -0.000058940 -0.000061889 -0.000013937 7 1 -0.000011907 0.000009796 0.000022518 8 1 0.000014880 -0.000000529 -0.000008746 9 1 0.000006422 0.000005914 0.000000364 10 6 -0.000187802 0.000092350 0.000242640 11 6 -0.000283466 0.000052358 0.000185705 12 1 -0.000020889 -0.000008277 0.000007816 13 1 -0.000002094 -0.000009113 -0.000004040 14 1 -0.000027539 0.000007984 0.000019208 15 8 0.000591310 0.000097109 -0.000161289 16 8 -0.000169795 -0.000261491 -0.000130517 17 16 0.000664759 0.000068980 -0.000498926 18 1 -0.000028548 0.000001528 0.000016750 19 1 -0.000025323 0.000008357 0.000026131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664759 RMS 0.000165599 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016381220 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 8.61519 # 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 -2.732548 -1.184023 -0.529157 2 6 0 -1.620163 -1.544719 0.139343 3 6 0 -0.761506 -0.559804 0.819825 4 6 0 -1.150185 0.870946 0.706176 5 6 0 -2.386873 1.176446 -0.033120 6 6 0 -3.130275 0.215988 -0.615205 7 1 0 0.614991 -2.003177 1.593978 8 1 0 -3.370442 -1.915429 -1.023610 9 1 0 -1.314258 -2.588056 0.215031 10 6 0 0.321744 -0.967381 1.503435 11 6 0 -0.419030 1.866932 1.234344 12 1 0 -2.668871 2.228409 -0.089902 13 1 0 -4.042521 0.444470 -1.163252 14 1 0 0.504788 1.715775 1.774518 15 8 0 1.881966 1.238833 -0.844001 16 8 0 3.215613 -0.919829 -0.212827 17 16 0 2.223108 -0.127864 -0.824001 18 1 0 -0.685075 2.910660 1.145906 19 1 0 0.972852 -0.303457 2.053253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346995 0.000000 3 C 2.468686 1.473229 0.000000 4 C 2.872772 2.525394 1.486954 0.000000 5 C 2.436670 2.832371 2.526637 1.472849 0.000000 6 C 1.457952 2.439235 2.876148 2.468961 1.346829 7 H 4.047806 2.705930 2.139482 3.487782 4.665687 8 H 1.089196 2.133862 3.470234 3.960504 3.392370 9 H 2.129946 1.089889 2.187491 3.497548 3.922188 10 C 3.675196 2.442349 1.344200 2.486291 3.780688 11 C 4.215523 3.779036 2.485591 1.343703 2.440418 12 H 3.441177 3.922861 3.498539 2.186973 1.090584 13 H 2.184055 3.394326 3.963108 3.470195 2.134048 14 H 4.918953 4.221378 2.773662 2.143368 3.452554 15 O 5.221409 4.580397 3.604353 3.425249 4.345619 16 O 5.962423 4.888685 4.124739 4.807457 5.984523 17 S 5.075523 4.207879 3.434627 3.836427 4.855784 18 H 4.874876 4.662398 3.486587 2.137785 2.700688 19 H 4.601547 3.453622 2.143608 2.775090 4.222655 6 7 8 9 10 6 C 0.000000 7 H 4.881823 0.000000 8 H 2.183441 4.768977 0.000000 9 H 3.442364 2.442454 2.492901 0.000000 10 C 4.219648 1.080308 4.573510 2.638764 0.000000 11 C 3.673866 4.021975 5.302401 4.656969 2.941851 12 H 2.130416 5.614759 4.305277 5.012614 4.657851 13 H 1.088464 5.940178 2.457705 4.305729 5.305785 14 H 4.601501 3.724963 6.002714 4.925839 2.703021 15 O 5.120656 4.249659 6.129391 5.097301 3.579404 16 O 6.459279 3.346853 6.710046 4.846213 3.364862 17 S 5.368476 3.456800 5.875631 4.432278 3.120406 18 H 4.042495 5.102620 5.933729 5.612333 4.022526 19 H 4.922005 1.796677 5.561452 3.718780 1.080295 11 12 13 14 15 11 C 0.000000 12 H 2.635541 0.000000 13 H 4.571822 2.494280 0.000000 14 H 1.080776 3.716310 5.561001 0.000000 15 O 3.163639 4.717843 5.986024 2.996787 0.000000 16 O 4.803226 6.674853 7.446149 4.271361 2.614731 17 S 3.898319 5.479268 6.300855 3.619935 1.408773 18 H 1.080726 2.434776 4.763061 1.799632 3.653003 19 H 2.705280 4.926013 6.004937 2.091429 3.405763 16 17 18 19 16 O 0.000000 17 S 1.409187 0.000000 18 H 5.633309 4.644426 0.000000 19 H 3.247308 3.142064 3.728612 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6448709 0.5827622 0.5279620 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3597198781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 0.000077 0.000389 Rot= 1.000000 0.000009 0.000057 -0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126242045430E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031431 -0.000037780 -0.000048510 2 6 0.000001843 0.000014549 0.000024696 3 6 -0.000118941 0.000031185 0.000130844 4 6 -0.000180603 0.000021845 0.000118917 5 6 -0.000164214 -0.000043886 0.000056903 6 6 -0.000053189 -0.000058353 -0.000013756 7 1 -0.000012175 0.000008729 0.000022231 8 1 0.000014144 -0.000000279 -0.000007845 9 1 0.000005730 0.000005443 0.000000819 10 6 -0.000185130 0.000082521 0.000236526 11 6 -0.000257669 0.000046933 0.000164284 12 1 -0.000019155 -0.000007877 0.000006946 13 1 -0.000001660 -0.000008507 -0.000003828 14 1 -0.000025091 0.000007251 0.000016973 15 8 0.000558692 0.000093605 -0.000137498 16 8 -0.000177331 -0.000237088 -0.000132137 17 16 0.000634072 0.000073075 -0.000475315 18 1 -0.000025727 0.000001505 0.000014357 19 1 -0.000025028 0.000007130 0.000025392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000634072 RMS 0.000156678 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018028389 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 8.88442 # 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 -2.731335 -1.185749 -0.531280 2 6 0 -1.620204 -1.544424 0.140356 3 6 0 -0.766636 -0.558255 0.825451 4 6 0 -1.157761 0.871804 0.711153 5 6 0 -2.393617 1.174940 -0.030581 6 6 0 -3.132815 0.213294 -0.616032 7 1 0 0.608963 -1.999365 1.605342 8 1 0 -3.365448 -1.918053 -1.029214 9 1 0 -1.311549 -2.587013 0.215280 10 6 0 0.313929 -0.964144 1.514148 11 6 0 -0.429722 1.869033 1.241191 12 1 0 -2.678536 2.226159 -0.086291 13 1 0 -4.044389 0.440042 -1.165926 14 1 0 0.493243 1.719407 1.783234 15 8 0 1.899522 1.242631 -0.848281 16 8 0 3.212011 -0.929350 -0.215788 17 16 0 2.232307 -0.125960 -0.832293 18 1 0 -0.697826 2.912222 1.152974 19 1 0 0.961983 -0.298948 2.066024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346980 0.000000 3 C 2.468707 1.473250 0.000000 4 C 2.872856 2.525435 1.486981 0.000000 5 C 2.436721 2.832372 2.526623 1.472888 0.000000 6 C 1.457974 2.439197 2.876102 2.468986 1.346822 7 H 4.047804 2.705983 2.139463 3.487765 4.665613 8 H 1.089177 2.133863 3.470254 3.960564 3.392394 9 H 2.129950 1.089896 2.187487 3.497564 3.922195 10 C 3.675121 2.442314 1.344124 2.486238 3.780565 11 C 4.215539 3.778991 2.485574 1.343669 2.440503 12 H 3.441209 3.922848 3.498513 2.186996 1.090570 13 H 2.184052 3.394282 3.963060 3.470225 2.134042 14 H 4.918822 4.221173 2.773515 2.143269 3.452583 15 O 5.238545 4.597124 3.626702 3.452004 4.370842 16 O 5.957234 4.884204 4.129348 4.816460 5.990442 17 S 5.084437 4.218996 3.453788 3.856206 4.871781 18 H 4.874960 4.662389 3.486576 2.137767 2.700862 19 H 4.601413 3.453563 2.143452 2.774825 4.222339 6 7 8 9 10 6 C 0.000000 7 H 4.881727 0.000000 8 H 2.183455 4.769009 0.000000 9 H 3.442355 2.442533 2.492946 0.000000 10 C 4.219486 1.080298 4.573450 2.638737 0.000000 11 C 3.673889 4.021937 5.302382 4.656872 2.941839 12 H 2.130404 5.614653 4.305282 5.012607 4.657712 13 H 1.088470 5.940061 2.457695 4.305719 5.305607 14 H 4.601429 3.724823 6.002540 4.925546 2.702963 15 O 5.141778 4.265718 6.143498 5.109629 3.600699 16 O 6.459306 3.352209 6.700908 4.836968 3.375317 17 S 5.380185 3.476631 5.880922 4.439944 3.144601 18 H 4.042618 5.102551 5.933777 5.612264 4.022476 19 H 4.921705 1.796739 5.561354 3.718795 1.080291 11 12 13 14 15 11 C 0.000000 12 H 2.635700 0.000000 13 H 4.571876 2.494270 0.000000 14 H 1.080769 3.716464 5.560974 0.000000 15 O 3.191183 4.744109 6.006257 3.021558 0.000000 16 O 4.818293 6.683752 7.445357 4.289953 2.615373 17 S 3.919914 5.495940 6.310989 3.642898 1.408560 18 H 1.080697 2.435091 4.763240 1.799634 3.679508 19 H 2.705057 4.925648 6.004613 2.091278 3.427626 16 17 18 19 16 O 0.000000 17 S 1.409019 0.000000 18 H 5.649602 4.664495 0.000000 19 H 3.265991 3.169210 3.728303 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6363013 0.5798281 0.5259546 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0532808222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 0.000057 -0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126970840102E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029630 -0.000036393 -0.000043787 2 6 -0.000000326 0.000012120 0.000026754 3 6 -0.000112941 0.000024935 0.000127842 4 6 -0.000167309 0.000017513 0.000108885 5 6 -0.000151225 -0.000042795 0.000050911 6 6 -0.000048031 -0.000055184 -0.000013522 7 1 -0.000012498 0.000007736 0.000022010 8 1 0.000013472 -0.000000063 -0.000007037 9 1 0.000005096 0.000004985 0.000001221 10 6 -0.000183289 0.000073486 0.000231075 11 6 -0.000233541 0.000042052 0.000144297 12 1 -0.000017571 -0.000007489 0.000006174 13 1 -0.000001286 -0.000007955 -0.000003626 14 1 -0.000022773 0.000006587 0.000014909 15 8 0.000528916 0.000090215 -0.000116055 16 8 -0.000184272 -0.000214331 -0.000134326 17 16 0.000605864 0.000077100 -0.000452545 18 1 -0.000023096 0.000001491 0.000012142 19 1 -0.000024822 0.000005991 0.000024678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605864 RMS 0.000148590 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019800527 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 9.15365 # 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 -2.730143 -1.187502 -0.533324 2 6 0 -1.620342 -1.544223 0.141517 3 6 0 -0.771859 -0.556858 0.831231 4 6 0 -1.165172 0.872548 0.715987 5 6 0 -2.400182 1.173383 -0.028160 6 6 0 -3.135260 0.210586 -0.616885 7 1 0 0.602452 -1.995825 1.617269 8 1 0 -3.360498 -1.920663 -1.034718 9 1 0 -1.309022 -2.586076 0.215755 10 6 0 0.305792 -0.961149 1.525275 11 6 0 -0.439978 1.871011 1.247522 12 1 0 -2.687929 2.223869 -0.082878 13 1 0 -4.046144 0.435644 -1.168625 14 1 0 0.482173 1.722884 1.791346 15 8 0 1.917100 1.246592 -0.852108 16 8 0 3.208042 -0.938785 -0.218926 17 16 0 2.241536 -0.123844 -0.840715 18 1 0 -0.709933 2.913689 1.159252 19 1 0 0.950711 -0.294741 2.079352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346966 0.000000 3 C 2.468724 1.473268 0.000000 4 C 2.872928 2.525466 1.487003 0.000000 5 C 2.436768 2.832370 2.526603 1.472924 0.000000 6 C 1.457996 2.439160 2.876052 2.469005 1.346816 7 H 4.047792 2.706030 2.139442 3.487745 4.665525 8 H 1.089159 2.133864 3.470271 3.960612 3.392415 9 H 2.129956 1.089903 2.187482 3.497571 3.922200 10 C 3.675046 2.442285 1.344053 2.486187 3.780434 11 C 4.215539 3.778932 2.485556 1.343638 2.440584 12 H 3.441240 3.922832 3.498480 2.187017 1.090557 13 H 2.184049 3.394239 3.963007 3.470251 2.134036 14 H 4.918679 4.220959 2.773380 2.143178 3.452611 15 O 5.255787 4.614047 3.649186 3.478394 4.395813 16 O 5.951701 4.879525 4.133801 4.824934 5.995817 17 S 5.093471 4.230409 3.473248 3.875794 4.887596 18 H 4.875021 4.662361 3.486564 2.137752 2.701029 19 H 4.601280 3.453509 2.143305 2.774579 4.222023 6 7 8 9 10 6 C 0.000000 7 H 4.881616 0.000000 8 H 2.183468 4.769030 0.000000 9 H 3.442346 2.442615 2.492992 0.000000 10 C 4.219318 1.080289 4.573391 2.638722 0.000000 11 C 3.673904 4.021914 5.302343 4.656758 2.941844 12 H 2.130394 5.614528 4.305286 5.012597 4.657559 13 H 1.088475 5.939923 2.457686 4.305709 5.305419 14 H 4.601352 3.724723 6.002348 4.925241 2.702949 15 O 5.162845 4.282451 6.157749 5.122258 3.622483 16 O 6.458862 3.358281 6.691436 4.827668 3.386118 17 S 5.391835 3.497513 5.886338 4.448053 3.169557 18 H 4.042727 5.102496 5.933797 5.612175 4.022442 19 H 4.921403 1.796801 5.561256 3.718817 1.080288 11 12 13 14 15 11 C 0.000000 12 H 2.635860 0.000000 13 H 4.571923 2.494262 0.000000 14 H 1.080763 3.716618 5.560941 0.000000 15 O 3.217788 4.770018 6.026449 3.045278 0.000000 16 O 4.832543 6.692037 7.444071 4.307672 2.615975 17 S 3.940901 5.512323 6.321034 3.665176 1.408362 18 H 1.080669 2.435407 4.763404 1.799632 3.704873 19 H 2.704891 4.925275 6.004279 2.091240 3.450083 16 17 18 19 16 O 0.000000 17 S 1.408859 0.000000 18 H 5.664933 4.683765 0.000000 19 H 3.285182 3.197222 3.728048 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6277740 0.5769398 0.5239704 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7510717287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 0.000057 -0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127659461014E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027984 -0.000035213 -0.000039489 2 6 -0.000002293 0.000009822 0.000028559 3 6 -0.000107173 0.000019123 0.000125168 4 6 -0.000154978 0.000013514 0.000099603 5 6 -0.000139350 -0.000041749 0.000045556 6 6 -0.000043440 -0.000052359 -0.000013220 7 1 -0.000012841 0.000006837 0.000021804 8 1 0.000012852 0.000000117 -0.000006308 9 1 0.000004520 0.000004548 0.000001572 10 6 -0.000181919 0.000065313 0.000225848 11 6 -0.000211144 0.000037663 0.000125764 12 1 -0.000016130 -0.000007117 0.000005491 13 1 -0.000000974 -0.000007457 -0.000003427 14 1 -0.000020600 0.000005987 0.000013012 15 8 0.000501888 0.000086826 -0.000096892 16 8 -0.000190565 -0.000193176 -0.000136955 17 16 0.000579490 0.000080914 -0.000430144 18 1 -0.000020662 0.000001463 0.000010111 19 1 -0.000024665 0.000004944 0.000023946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579490 RMS 0.000141214 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021682403 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 9.42287 # 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 -2.728973 -1.189286 -0.535285 2 6 0 -1.620577 -1.544121 0.142824 3 6 0 -0.777170 -0.555617 0.837156 4 6 0 -1.172404 0.873176 0.720664 5 6 0 -2.406562 1.171773 -0.025858 6 6 0 -3.137611 0.207863 -0.617758 7 1 0 0.595449 -1.992563 1.629756 8 1 0 -3.355595 -1.923259 -1.040117 9 1 0 -1.306679 -2.585250 0.216452 10 6 0 0.297335 -0.958400 1.536805 11 6 0 -0.449774 1.872865 1.253314 12 1 0 -2.697045 2.221539 -0.079658 13 1 0 -4.047790 0.431274 -1.171335 14 1 0 0.471610 1.726204 1.798819 15 8 0 1.934700 1.250719 -0.855486 16 8 0 3.203703 -0.948129 -0.222260 17 16 0 2.250780 -0.121513 -0.849236 18 1 0 -0.721365 2.915063 1.164720 19 1 0 0.939040 -0.290838 2.093215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.468737 1.473286 0.000000 4 C 2.872989 2.525487 1.487021 0.000000 5 C 2.436814 2.832368 2.526577 1.472957 0.000000 6 C 1.458016 2.439124 2.875997 2.469019 1.346811 7 H 4.047769 2.706073 2.139418 3.487723 4.665421 8 H 1.089141 2.133866 3.470284 3.960647 3.392434 9 H 2.129963 1.089909 2.187478 3.497567 3.922203 10 C 3.674970 2.442260 1.343988 2.486139 3.780292 11 C 4.215519 3.778857 2.485539 1.343610 2.440662 12 H 3.441271 3.922816 3.498438 2.187037 1.090543 13 H 2.184045 3.394196 3.962947 3.470272 2.134030 14 H 4.918521 4.220733 2.773257 2.143094 3.452639 15 O 5.273138 4.631171 3.671801 3.504409 4.420528 16 O 5.945821 4.874646 4.138089 4.832864 6.000637 17 S 5.102611 4.242098 3.492971 3.895148 4.903201 18 H 4.875057 4.662314 3.486551 2.137738 2.701190 19 H 4.601145 3.453459 2.143168 2.774350 4.221701 6 7 8 9 10 6 C 0.000000 7 H 4.881488 0.000000 8 H 2.183480 4.769042 0.000000 9 H 3.442339 2.442703 2.493040 0.000000 10 C 4.219142 1.080281 4.573333 2.638719 0.000000 11 C 3.673909 4.021907 5.302281 4.656626 2.941870 12 H 2.130386 5.614381 4.305291 5.012586 4.657389 13 H 1.088479 5.939762 2.457678 4.305701 5.305217 14 H 4.601269 3.724667 6.002136 4.924919 2.702983 15 O 5.183859 4.299872 6.172150 5.135196 3.644753 16 O 6.457941 3.365086 6.681629 4.818318 3.397263 17 S 5.403409 3.519425 5.891872 4.456591 3.195233 18 H 4.042821 5.102456 5.933787 5.612063 4.022426 19 H 4.921093 1.796864 5.561156 3.718847 1.080285 11 12 13 14 15 11 C 0.000000 12 H 2.636023 0.000000 13 H 4.571961 2.494258 0.000000 14 H 1.080756 3.716774 5.560902 0.000000 15 O 3.243427 4.795566 6.046605 3.067907 0.000000 16 O 4.845949 6.699698 7.442289 4.324483 2.616539 17 S 3.961219 5.528392 6.330980 3.686692 1.408178 18 H 1.080642 2.435726 4.763556 1.799627 3.729069 19 H 2.704783 4.924889 6.003933 2.091319 3.473122 16 17 18 19 16 O 0.000000 17 S 1.408707 0.000000 18 H 5.679272 4.702176 0.000000 19 H 3.304869 3.226043 3.727848 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6193011 0.5741005 0.5220114 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4533504972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 0.000058 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128311649568E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.09D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.18D-08 Max=5.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026469 -0.000034219 -0.000035526 2 6 -0.000004018 0.000007678 0.000030096 3 6 -0.000101536 0.000013823 0.000122637 4 6 -0.000143511 0.000009902 0.000091027 5 6 -0.000128520 -0.000040740 0.000040767 6 6 -0.000039375 -0.000049864 -0.000012836 7 1 -0.000013167 0.000006046 0.000021563 8 1 0.000012274 0.000000261 -0.000005640 9 1 0.000004003 0.000004136 0.000001877 10 6 -0.000180638 0.000058042 0.000220431 11 6 -0.000190510 0.000033709 0.000108686 12 1 -0.000014822 -0.000006765 0.000004888 13 1 -0.000000719 -0.000007011 -0.000003229 14 1 -0.000018583 0.000005447 0.000011280 15 8 0.000477474 0.000083307 -0.000079871 16 8 -0.000196160 -0.000173531 -0.000139903 17 16 0.000554281 0.000084372 -0.000407667 18 1 -0.000018426 0.000001409 0.000008261 19 1 -0.000024517 0.000003998 0.000023159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554281 RMS 0.000134413 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 113 Maximum DWI gradient std dev = 0.023661484 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 9.69209 # 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 -2.727827 -1.191104 -0.537161 2 6 0 -1.620905 -1.544121 0.144275 3 6 0 -0.782561 -0.554533 0.843212 4 6 0 -1.179448 0.873691 0.725177 5 6 0 -2.412758 1.170112 -0.023672 6 6 0 -3.139871 0.205123 -0.618643 7 1 0 0.587966 -1.989576 1.642777 8 1 0 -3.350744 -1.925850 -1.045402 9 1 0 -1.304516 -2.584539 0.217365 10 6 0 0.288571 -0.955891 1.548709 11 6 0 -0.459097 1.874599 1.258557 12 1 0 -2.705884 2.219171 -0.076628 13 1 0 -4.049339 0.426929 -1.174041 14 1 0 0.461572 1.729369 1.805635 15 8 0 1.952334 1.255011 -0.858428 16 8 0 3.198993 -0.957379 -0.225808 17 16 0 2.260014 -0.118968 -0.857818 18 1 0 -0.732110 2.916347 1.169372 19 1 0 0.926990 -0.287231 2.107572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346942 0.000000 3 C 2.468746 1.473301 0.000000 4 C 2.873039 2.525499 1.487035 0.000000 5 C 2.436858 2.832365 2.526545 1.472988 0.000000 6 C 1.458036 2.439089 2.875936 2.469027 1.346806 7 H 4.047736 2.706113 2.139392 3.487698 4.665300 8 H 1.089122 2.133868 3.470293 3.960670 3.392452 9 H 2.129973 1.089915 2.187475 3.497552 3.922206 10 C 3.674892 2.442242 1.343927 2.486092 3.780139 11 C 4.215480 3.778765 2.485523 1.343584 2.440739 12 H 3.441300 3.922797 3.498387 2.187056 1.090528 13 H 2.184042 3.394154 3.962879 3.470288 2.134026 14 H 4.918345 4.220494 2.773146 2.143017 3.452667 15 O 5.290614 4.648504 3.694547 3.530052 4.445003 16 O 5.939593 4.869563 4.142206 4.840242 6.004901 17 S 5.111835 4.254031 3.512903 3.914224 4.918570 18 H 4.875069 4.662248 3.486537 2.137725 2.701346 19 H 4.601009 3.453415 2.143040 2.774137 4.221370 6 7 8 9 10 6 C 0.000000 7 H 4.881342 0.000000 8 H 2.183492 4.769046 0.000000 9 H 3.442333 2.442799 2.493091 0.000000 10 C 4.218956 1.080274 4.573275 2.638730 0.000000 11 C 3.673906 4.021917 5.302194 4.656471 2.941916 12 H 2.130379 5.614210 4.305295 5.012574 4.657198 13 H 1.088483 5.939575 2.457672 4.305694 5.304999 14 H 4.601179 3.724655 6.001900 4.924579 2.703066 15 O 5.204836 4.317971 6.186717 5.148450 3.667492 16 O 6.456542 3.372611 6.671487 4.808913 3.408734 17 S 5.414888 3.542301 5.897510 4.465527 3.221552 18 H 4.042901 5.102431 5.933746 5.611926 4.022427 19 H 4.920774 1.796928 5.561054 3.718887 1.080283 11 12 13 14 15 11 C 0.000000 12 H 2.636190 0.000000 13 H 4.571993 2.494257 0.000000 14 H 1.080749 3.716934 5.560858 0.000000 15 O 3.268105 4.820768 6.066746 3.089436 0.000000 16 O 4.858504 6.706736 7.440012 4.340375 2.617067 17 S 3.980819 5.544123 6.340815 3.707388 1.408009 18 H 1.080616 2.436053 4.763696 1.799618 3.752099 19 H 2.704731 4.924485 6.003570 2.091520 3.496712 16 17 18 19 16 O 0.000000 17 S 1.408563 0.000000 18 H 5.692615 4.719688 0.000000 19 H 3.325020 3.255580 3.727700 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6108990 0.5713136 0.5200791 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1603748520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000456 0.000034 0.000380 Rot= 1.000000 0.000032 0.000058 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128930479304E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.10D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.15D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025065 -0.000033382 -0.000031810 2 6 -0.000005478 0.000005703 0.000031352 3 6 -0.000095938 0.000009101 0.000120051 4 6 -0.000132819 0.000006716 0.000083094 5 6 -0.000118638 -0.000039752 0.000036467 6 6 -0.000035805 -0.000047682 -0.000012345 7 1 -0.000013437 0.000005373 0.000021242 8 1 0.000011724 0.000000368 -0.000005019 9 1 0.000003543 0.000003752 0.000002138 10 6 -0.000179064 0.000051691 0.000214458 11 6 -0.000171634 0.000030148 0.000093040 12 1 -0.000013633 -0.000006433 0.000004348 13 1 -0.000000513 -0.000006618 -0.000003029 14 1 -0.000016727 0.000004960 0.000009701 15 8 0.000455468 0.000079550 -0.000064811 16 8 -0.000200999 -0.000155302 -0.000143051 17 16 0.000529607 0.000087337 -0.000384706 18 1 -0.000016389 0.000001317 0.000006591 19 1 -0.000024334 0.000003156 0.000022291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529607 RMS 0.000128047 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025727734 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 9.96131 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.726707 -1.192962 -0.538944 2 6 0 -1.621320 -1.544222 0.145863 3 6 0 -0.788020 -0.553599 0.849379 4 6 0 -1.186302 0.874096 0.729517 5 6 0 -2.418774 1.168397 -0.021601 6 6 0 -3.142049 0.202359 -0.619532 7 1 0 0.580034 -1.986849 1.656285 8 1 0 -3.345950 -1.928444 -1.050560 9 1 0 -1.302520 -2.583943 0.218489 10 6 0 0.279529 -0.953609 1.560940 11 6 0 -0.467948 1.876218 1.263250 12 1 0 -2.714456 2.216762 -0.073782 13 1 0 -4.050801 0.422597 -1.176727 14 1 0 0.452062 1.732390 1.811790 15 8 0 1.970027 1.259469 -0.860948 16 8 0 3.193910 -0.966541 -0.229589 17 16 0 2.269214 -0.116214 -0.866417 18 1 0 -0.742178 2.917548 1.173222 19 1 0 0.914595 -0.283900 2.122357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346931 0.000000 3 C 2.468752 1.473316 0.000000 4 C 2.873077 2.525501 1.487047 0.000000 5 C 2.436900 2.832363 2.526507 1.473017 0.000000 6 C 1.458055 2.439055 2.875869 2.469030 1.346802 7 H 4.047694 2.706151 2.139363 3.487671 4.665161 8 H 1.089104 2.133870 3.470299 3.960680 3.392468 9 H 2.129986 1.089921 2.187471 3.497526 3.922209 10 C 3.674814 2.442231 1.343870 2.486047 3.779971 11 C 4.215419 3.778654 2.485507 1.343559 2.440814 12 H 3.441329 3.922779 3.498326 2.187075 1.090514 13 H 2.184038 3.394112 3.962803 3.470299 2.134021 14 H 4.918150 4.220238 2.773045 2.142946 3.452696 15 O 5.308240 4.666061 3.717426 3.555349 4.469269 16 O 5.933015 4.864270 4.146138 4.847070 6.008614 17 S 5.121118 4.266165 3.532978 3.932977 4.933677 18 H 4.875055 4.662161 3.486522 2.137713 2.701500 19 H 4.600869 3.453376 2.142920 2.773937 4.221028 6 7 8 9 10 6 C 0.000000 7 H 4.881176 0.000000 8 H 2.183503 4.769043 0.000000 9 H 3.442328 2.442906 2.493144 0.000000 10 C 4.218757 1.080268 4.573219 2.638758 0.000000 11 C 3.673892 4.021943 5.302081 4.656293 2.941982 12 H 2.130375 5.614013 4.305301 5.012560 4.656986 13 H 1.088486 5.939362 2.457667 4.305689 5.304764 14 H 4.601081 3.724687 6.001637 4.924215 2.703198 15 O 5.225809 4.336718 6.201480 5.162031 3.690669 16 O 6.454669 3.380813 6.661007 4.799442 3.420494 17 S 5.426251 3.566038 5.903232 4.474817 3.248405 18 H 4.042968 5.102421 5.933673 5.611764 4.022445 19 H 4.920444 1.796995 5.560951 3.718940 1.080282 11 12 13 14 15 11 C 0.000000 12 H 2.636366 0.000000 13 H 4.572017 2.494261 0.000000 14 H 1.080741 3.717100 5.560807 0.000000 15 O 3.291856 4.845660 6.086907 3.109887 0.000000 16 O 4.870221 6.713158 7.437245 4.355363 2.617561 17 S 3.999665 5.559498 6.350527 3.727219 1.407852 18 H 1.080591 2.436390 4.763825 1.799605 3.774007 19 H 2.704737 4.924059 6.003187 2.091844 3.520800 16 17 18 19 16 O 0.000000 17 S 1.408428 0.000000 18 H 5.704982 4.736277 0.000000 19 H 3.345583 3.285708 3.727603 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6025866 0.5685819 0.5181740 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8723849828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000450 0.000024 0.000377 Rot= 1.000000 0.000038 0.000058 -0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129518325056E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023734 -0.000032678 -0.000028272 2 6 -0.000006645 0.000003907 0.000032324 3 6 -0.000090316 0.000005001 0.000117218 4 6 -0.000122811 0.000003983 0.000075732 5 6 -0.000109615 -0.000038779 0.000032586 6 6 -0.000032681 -0.000045785 -0.000011739 7 1 -0.000013619 0.000004821 0.000020811 8 1 0.000011192 0.000000437 -0.000004430 9 1 0.000003139 0.000003401 0.000002356 10 6 -0.000176849 0.000046249 0.000207642 11 6 -0.000154475 0.000026944 0.000078771 12 1 -0.000012554 -0.000006124 0.000003863 13 1 -0.000000354 -0.000006274 -0.000002825 14 1 -0.000015035 0.000004525 0.000008265 15 8 0.000435642 0.000075412 -0.000051486 16 8 -0.000205055 -0.000138351 -0.000146305 17 16 0.000504924 0.000089703 -0.000360929 18 1 -0.000014549 0.000001185 0.000005099 19 1 -0.000024073 0.000002423 0.000021319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504924 RMS 0.000121982 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027888453 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 10.23054 # 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 -2.725613 -1.194867 -0.540627 2 6 0 -1.621812 -1.544423 0.147583 3 6 0 -0.793529 -0.552804 0.855633 4 6 0 -1.192967 0.874399 0.733678 5 6 0 -2.424620 1.166628 -0.019642 6 6 0 -3.144152 0.199564 -0.620415 7 1 0 0.571702 -1.984356 1.670213 8 1 0 -3.341216 -1.931055 -1.055571 9 1 0 -1.300677 -2.583459 0.219817 10 6 0 0.270246 -0.951531 1.573439 11 6 0 -0.476339 1.877731 1.267400 12 1 0 -2.722778 2.214311 -0.071116 13 1 0 -4.052194 0.418264 -1.179378 14 1 0 0.443069 1.735278 1.817290 15 8 0 1.987818 1.264091 -0.863061 16 8 0 3.188451 -0.975627 -0.233625 17 16 0 2.278347 -0.113259 -0.874986 18 1 0 -0.751596 2.918672 1.176294 19 1 0 0.901903 -0.280814 2.137491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346922 0.000000 3 C 2.468752 1.473329 0.000000 4 C 2.873104 2.525494 1.487056 0.000000 5 C 2.436941 2.832360 2.526462 1.473044 0.000000 6 C 1.458074 2.439022 2.875796 2.469027 1.346799 7 H 4.047641 2.706188 2.139331 3.487641 4.665003 8 H 1.089085 2.133873 3.470301 3.960677 3.392482 9 H 2.130001 1.089927 2.187469 3.497490 3.922211 10 C 3.674733 2.442227 1.343817 2.486003 3.779789 11 C 4.215336 3.778524 2.485491 1.343536 2.440890 12 H 3.441358 3.922759 3.498256 2.187094 1.090499 13 H 2.184035 3.394071 3.962719 3.470305 2.134018 14 H 4.917934 4.219964 2.772955 2.142881 3.452727 15 O 5.326056 4.683864 3.740443 3.580340 4.493380 16 O 5.926084 4.858753 4.149870 4.853359 6.011789 17 S 5.130428 4.278448 3.553120 3.951366 4.948497 18 H 4.875015 4.662053 3.486507 2.137701 2.701653 19 H 4.600727 3.453344 2.142808 2.773750 4.220671 6 7 8 9 10 6 C 0.000000 7 H 4.880989 0.000000 8 H 2.183514 4.769033 0.000000 9 H 3.442326 2.443026 2.493200 0.000000 10 C 4.218546 1.080264 4.573163 2.638803 0.000000 11 C 3.673869 4.021985 5.301940 4.656090 2.942069 12 H 2.130373 5.613790 4.305308 5.012545 4.656749 13 H 1.088489 5.939122 2.457664 4.305686 5.304509 14 H 4.600976 3.724762 6.001345 4.923825 2.703381 15 O 5.246828 4.356062 6.216480 5.175951 3.714239 16 O 6.452328 3.389617 6.650187 4.789885 3.432489 17 S 5.437477 3.590499 5.909017 4.484405 3.275662 18 H 4.043023 5.102427 5.933566 5.611576 4.022481 19 H 4.920098 1.797064 5.560846 3.719006 1.080281 11 12 13 14 15 11 C 0.000000 12 H 2.636550 0.000000 13 H 4.572035 2.494269 0.000000 14 H 1.080733 3.717276 5.560749 0.000000 15 O 3.314739 4.870299 6.107145 3.129305 0.000000 16 O 4.881128 6.718983 7.433997 4.369482 2.618023 17 S 4.017731 5.574499 6.360103 3.746156 1.407708 18 H 1.080567 2.436743 4.763945 1.799590 3.794865 19 H 2.704797 4.923607 6.002783 2.092291 3.545315 16 17 18 19 16 O 0.000000 17 S 1.408301 0.000000 18 H 5.716415 4.751938 0.000000 19 H 3.366490 3.316277 3.727555 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5943853 0.5659082 0.5162963 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5895975901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000444 0.000014 0.000372 Rot= 1.000000 0.000043 0.000057 -0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130076898534E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.10D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022452 -0.000032082 -0.000024852 2 6 -0.000007511 0.000002296 0.000033004 3 6 -0.000084630 0.000001560 0.000113973 4 6 -0.000113411 0.000001712 0.000068863 5 6 -0.000101361 -0.000037813 0.000029048 6 6 -0.000029967 -0.000044141 -0.000011008 7 1 -0.000013684 0.000004387 0.000020246 8 1 0.000010665 0.000000469 -0.000003862 9 1 0.000002787 0.000003084 0.000002537 10 6 -0.000173699 0.000041685 0.000199791 11 6 -0.000138960 0.000024073 0.000065817 12 1 -0.000011572 -0.000005839 0.000003422 13 1 -0.000000238 -0.000005976 -0.000002610 14 1 -0.000013503 0.000004137 0.000006962 15 8 0.000417739 0.000070747 -0.000039646 16 8 -0.000208313 -0.000122528 -0.000149580 17 16 0.000479804 0.000091411 -0.000336120 18 1 -0.000012899 0.000001016 0.000003778 19 1 -0.000023699 0.000001802 0.000020237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479804 RMS 0.000116109 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030160733 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 10.49976 # 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 -2.724548 -1.196829 -0.542200 2 6 0 -1.622370 -1.544723 0.149428 3 6 0 -0.799070 -0.552136 0.861945 4 6 0 -1.199448 0.874610 0.737655 5 6 0 -2.430309 1.164802 -0.017794 6 6 0 -3.146192 0.196726 -0.621283 7 1 0 0.563033 -1.982064 1.684483 8 1 0 -3.336548 -1.933698 -1.060414 9 1 0 -1.298965 -2.583083 0.221343 10 6 0 0.260770 -0.949626 1.586137 11 6 0 -0.484295 1.879151 1.271023 12 1 0 -2.730871 2.211813 -0.068628 13 1 0 -4.053535 0.413910 -1.181975 14 1 0 0.434571 1.738053 1.822151 15 8 0 2.005758 1.268877 -0.864781 16 8 0 3.182611 -0.984653 -0.237940 17 16 0 2.287382 -0.110113 -0.883478 18 1 0 -0.760405 2.919728 1.178623 19 1 0 0.888970 -0.277932 2.152879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346914 0.000000 3 C 2.468749 1.473340 0.000000 4 C 2.873119 2.525478 1.487062 0.000000 5 C 2.436981 2.832358 2.526412 1.473069 0.000000 6 C 1.458093 2.438991 2.875717 2.469018 1.346796 7 H 4.047580 2.706224 2.139296 3.487608 4.664827 8 H 1.089067 2.133876 3.470299 3.960662 3.392496 9 H 2.130020 1.089933 2.187467 3.497444 3.922214 10 C 3.674650 2.442230 1.343768 2.485960 3.779590 11 C 4.215230 3.778373 2.485475 1.343514 2.440966 12 H 3.441388 3.922739 3.498176 2.187112 1.090484 13 H 2.184032 3.394030 3.962625 3.470307 2.134015 14 H 4.917695 4.219671 2.772874 2.142822 3.452760 15 O 5.344114 4.701944 3.763606 3.605079 4.517401 16 O 5.918793 4.852996 4.153384 4.859124 6.014440 17 S 5.139733 4.290822 3.573243 3.969349 4.963005 18 H 4.874949 4.661925 3.486491 2.137691 2.701807 19 H 4.600580 3.453318 2.142703 2.773573 4.220298 6 7 8 9 10 6 C 0.000000 7 H 4.880783 0.000000 8 H 2.183525 4.769018 0.000000 9 H 3.442326 2.443162 2.493260 0.000000 10 C 4.218320 1.080261 4.573110 2.638867 0.000000 11 C 3.673836 4.022043 5.301770 4.655861 2.942176 12 H 2.130374 5.613538 4.305317 5.012530 4.656486 13 H 1.088492 5.938853 2.457664 4.305684 5.304234 14 H 4.600862 3.724879 6.001023 4.923408 2.703613 15 O 5.267959 4.375937 6.231773 5.190227 3.738146 16 O 6.449524 3.398931 6.639020 4.780213 3.444653 17 S 5.448543 3.615523 5.914842 4.494229 3.303170 18 H 4.043066 5.102446 5.933426 5.611360 4.022533 19 H 4.919737 1.797135 5.560739 3.719087 1.080280 11 12 13 14 15 11 C 0.000000 12 H 2.636746 0.000000 13 H 4.572046 2.494281 0.000000 14 H 1.080725 3.717461 5.560686 0.000000 15 O 3.336833 4.894757 6.127529 3.147755 0.000000 16 O 4.891272 6.724234 7.430274 4.382787 2.618455 17 S 4.035001 5.589112 6.369530 3.764180 1.407577 18 H 1.080544 2.437112 4.764058 1.799571 3.814770 19 H 2.704910 4.923127 6.002354 2.092858 3.570169 16 17 18 19 16 O 0.000000 17 S 1.408181 0.000000 18 H 5.726973 4.766676 0.000000 19 H 3.387662 3.347115 3.727552 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5863179 0.5632951 0.5144453 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3122124709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000438 0.000004 0.000366 Rot= 1.000000 0.000048 0.000057 -0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130607345824E-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=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.72D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.95D-09 Max=1.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021183 -0.000031577 -0.000021500 2 6 -0.000008068 0.000000870 0.000033384 3 6 -0.000078868 -0.000001215 0.000110203 4 6 -0.000104552 -0.000000100 0.000062399 5 6 -0.000093791 -0.000036839 0.000025796 6 6 -0.000027625 -0.000042719 -0.000010147 7 1 -0.000013610 0.000004062 0.000019537 8 1 0.000010135 0.000000464 -0.000003310 9 1 0.000002486 0.000002802 0.000002679 10 6 -0.000169405 0.000037941 0.000190815 11 6 -0.000125000 0.000021522 0.000054108 12 1 -0.000010674 -0.000005577 0.000003015 13 1 -0.000000160 -0.000005721 -0.000002385 14 1 -0.000012125 0.000003795 0.000005780 15 8 0.000401497 0.000065400 -0.000029033 16 8 -0.000210773 -0.000107676 -0.000152797 17 16 0.000453969 0.000092453 -0.000310212 18 1 -0.000011433 0.000000819 0.000002622 19 1 -0.000023187 0.000001294 0.000019046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453969 RMS 0.000110347 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032574394 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 10.76899 # 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 -2.723512 -1.198856 -0.543652 2 6 0 -1.622978 -1.545116 0.151393 3 6 0 -0.804621 -0.551576 0.868284 4 6 0 -1.205754 0.874737 0.741440 5 6 0 -2.435858 1.162915 -0.016054 6 6 0 -3.148185 0.193833 -0.622125 7 1 0 0.554100 -1.979933 1.699006 8 1 0 -3.331951 -1.936395 -1.065060 9 1 0 -1.297361 -2.582808 0.223061 10 6 0 0.251159 -0.947859 1.598955 11 6 0 -0.491845 1.880493 1.274134 12 1 0 -2.738761 2.209263 -0.066318 13 1 0 -4.054846 0.409511 -1.184502 14 1 0 0.426538 1.740738 1.826393 15 8 0 2.023908 1.273825 -0.866111 16 8 0 3.176384 -0.993642 -0.242560 17 16 0 2.296282 -0.106787 -0.891843 18 1 0 -0.768659 2.920727 1.180248 19 1 0 0.875863 -0.275209 2.168418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346906 0.000000 3 C 2.468740 1.473351 0.000000 4 C 2.873124 2.525455 1.487067 0.000000 5 C 2.437020 2.832357 2.526355 1.473092 0.000000 6 C 1.458111 2.438961 2.875630 2.469004 1.346793 7 H 4.047510 2.706260 2.139258 3.487573 4.664631 8 H 1.089049 2.133880 3.470294 3.960634 3.392509 9 H 2.130041 1.089939 2.187466 3.497388 3.922217 10 C 3.674565 2.442241 1.343723 2.485917 3.779376 11 C 4.215101 3.778202 2.485459 1.343493 2.441043 12 H 3.441418 3.922720 3.498087 2.187131 1.090468 13 H 2.184030 3.393989 3.962523 3.470305 2.134013 14 H 4.917432 4.219357 2.772801 2.142768 3.452796 15 O 5.362474 4.720331 3.786924 3.629629 4.541411 16 O 5.911136 4.846978 4.156657 4.864384 6.016585 17 S 5.148998 4.303223 3.593255 3.986885 4.977177 18 H 4.874859 4.661777 3.486475 2.137681 2.701962 19 H 4.600429 3.453297 2.142604 2.773405 4.219907 6 7 8 9 10 6 C 0.000000 7 H 4.880556 0.000000 8 H 2.183536 4.768999 0.000000 9 H 3.442328 2.443313 2.493323 0.000000 10 C 4.218079 1.080260 4.573057 2.638949 0.000000 11 C 3.673794 4.022115 5.301572 4.655606 2.942302 12 H 2.130378 5.613258 4.305327 5.012516 4.656197 13 H 1.088494 5.938556 2.457665 4.305686 5.303939 14 H 4.600739 3.725036 6.000670 4.922961 2.703893 15 O 5.289278 4.396260 6.247425 5.204876 3.762323 16 O 6.446265 3.408639 6.627496 4.770392 3.456909 17 S 5.459427 3.640930 5.920682 4.504215 3.330766 18 H 4.043098 5.102478 5.933254 5.611117 4.022599 19 H 4.919359 1.797210 5.560631 3.719184 1.080279 11 12 13 14 15 11 C 0.000000 12 H 2.636955 0.000000 13 H 4.572052 2.494298 0.000000 14 H 1.080717 3.717659 5.560616 0.000000 15 O 3.358230 4.919118 6.148143 3.165309 0.000000 16 O 4.900706 6.728937 7.426088 4.395344 2.618859 17 S 4.051468 5.603323 6.378796 3.781282 1.407458 18 H 1.080522 2.437500 4.764166 1.799549 3.833837 19 H 2.705074 4.922617 6.001900 2.093541 3.595258 16 17 18 19 16 O 0.000000 17 S 1.408069 0.000000 18 H 5.736727 4.780509 0.000000 19 H 3.409011 3.378039 3.727592 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5784089 0.5607451 0.5126202 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0404302198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000431 -0.000004 0.000359 Rot= 1.000000 0.000054 0.000056 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131110392128E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019907 -0.000031129 -0.000018205 2 6 -0.000008314 -0.000000373 0.000033477 3 6 -0.000073043 -0.000003337 0.000105836 4 6 -0.000096190 -0.000001472 0.000056272 5 6 -0.000086824 -0.000035848 0.000022784 6 6 -0.000025626 -0.000041500 -0.000009156 7 1 -0.000013387 0.000003836 0.000018687 8 1 0.000009592 0.000000423 -0.000002770 9 1 0.000002231 0.000002556 0.000002784 10 6 -0.000163850 0.000034952 0.000180730 11 6 -0.000112488 0.000019286 0.000043559 12 1 -0.000009852 -0.000005337 0.000002637 13 1 -0.000000116 -0.000005504 -0.000002149 14 1 -0.000010894 0.000003497 0.000004713 15 8 0.000386655 0.000059196 -0.000019391 16 8 -0.000212455 -0.000093634 -0.000155895 17 16 0.000427309 0.000092889 -0.000283284 18 1 -0.000010139 0.000000606 0.000001617 19 1 -0.000022519 0.000000893 0.000017754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427309 RMS 0.000104654 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035173019 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 11.03822 # 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 -2.722507 -1.200962 -0.544968 2 6 0 -1.623622 -1.545600 0.153470 3 6 0 -0.810159 -0.551107 0.874617 4 6 0 -1.211893 0.874794 0.745027 5 6 0 -2.441285 1.160964 -0.014425 6 6 0 -3.150145 0.190869 -0.622929 7 1 0 0.544988 -1.977919 1.713685 8 1 0 -3.327431 -1.939166 -1.069478 9 1 0 -1.295837 -2.582627 0.224965 10 6 0 0.241472 -0.946191 1.611812 11 6 0 -0.499025 1.881774 1.276752 12 1 0 -2.746477 2.206654 -0.064187 13 1 0 -4.056151 0.405041 -1.186939 14 1 0 0.418934 1.743359 1.830035 15 8 0 2.042332 1.278934 -0.867049 16 8 0 3.169761 -1.002620 -0.247513 17 16 0 2.305009 -0.103293 -0.900032 18 1 0 -0.776418 2.921681 1.181208 19 1 0 0.862655 -0.272593 2.183999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346900 0.000000 3 C 2.468726 1.473361 0.000000 4 C 2.873118 2.525424 1.487070 0.000000 5 C 2.437059 2.832357 2.526292 1.473114 0.000000 6 C 1.458131 2.438932 2.875536 2.468983 1.346791 7 H 4.047432 2.706297 2.139218 3.487536 4.664416 8 H 1.089031 2.133884 3.470284 3.960594 3.392521 9 H 2.130066 1.089945 2.187465 3.497323 3.922222 10 C 3.674477 2.442259 1.343680 2.485875 3.779145 11 C 4.214949 3.778011 2.485442 1.343473 2.441122 12 H 3.441450 3.922701 3.497989 2.187150 1.090453 13 H 2.184028 3.393949 3.962411 3.470298 2.134011 14 H 4.917146 4.219023 2.772736 2.142719 3.452835 15 O 5.381200 4.739058 3.810400 3.654052 4.565491 16 O 5.903104 4.840675 4.159663 4.869159 6.018244 17 S 5.158185 4.315583 3.613058 4.003932 4.990987 18 H 4.874745 4.661609 3.486458 2.137671 2.702119 19 H 4.600273 3.453283 2.142511 2.773245 4.219499 6 7 8 9 10 6 C 0.000000 7 H 4.880309 0.000000 8 H 2.183548 4.768976 0.000000 9 H 3.442333 2.443481 2.493391 0.000000 10 C 4.217824 1.080261 4.573006 2.639051 0.000000 11 C 3.673743 4.022201 5.301344 4.655323 2.942445 12 H 2.130384 5.612952 4.305339 5.012502 4.655883 13 H 1.088496 5.938233 2.457669 4.305690 5.303622 14 H 4.600608 3.725230 6.000285 4.922484 2.704218 15 O 5.310867 4.416935 6.263506 5.219916 3.786691 16 O 6.442559 3.418617 6.615606 4.760381 3.469171 17 S 5.470103 3.666526 5.926511 4.514289 3.358277 18 H 4.043121 5.102522 5.933051 5.610847 4.022680 19 H 4.918964 1.797288 5.560521 3.719295 1.080277 11 12 13 14 15 11 C 0.000000 12 H 2.637177 0.000000 13 H 4.572052 2.494320 0.000000 14 H 1.080709 3.717868 5.560542 0.000000 15 O 3.379023 4.943475 6.169078 3.182039 0.000000 16 O 4.909491 6.733121 7.421444 4.407227 2.619237 17 S 4.067122 5.617117 6.387886 3.797455 1.407351 18 H 1.080501 2.437909 4.764268 1.799524 3.852185 19 H 2.705285 4.922076 6.001422 2.094336 3.620465 16 17 18 19 16 O 0.000000 17 S 1.407965 0.000000 18 H 5.745756 4.793456 0.000000 19 H 3.430441 3.408856 3.727672 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5706839 0.5582611 0.5108199 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7744795462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 -0.000012 0.000351 Rot= 1.000000 0.000059 0.000055 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131586509447E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.96D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018610 -0.000030722 -0.000014963 2 6 -0.000008267 -0.000001441 0.000033278 3 6 -0.000067179 -0.000004826 0.000100857 4 6 -0.000088288 -0.000002428 0.000050442 5 6 -0.000080402 -0.000034835 0.000019975 6 6 -0.000023934 -0.000040451 -0.000008053 7 1 -0.000013010 0.000003692 0.000017704 8 1 0.000009034 0.000000347 -0.000002242 9 1 0.000002020 0.000002344 0.000002856 10 6 -0.000157023 0.000032634 0.000169659 11 6 -0.000101303 0.000017359 0.000034079 12 1 -0.000009097 -0.000005118 0.000002284 13 1 -0.000000103 -0.000005322 -0.000001900 14 1 -0.000009799 0.000003243 0.000003747 15 8 0.000372963 0.000051927 -0.000010491 16 8 -0.000213410 -0.000080245 -0.000158824 17 16 0.000399890 0.000092861 -0.000255550 18 1 -0.000009007 0.000000385 0.000000754 19 1 -0.000021693 0.000000598 0.000016388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399890 RMS 0.000099028 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038018699 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 11.30745 # 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 -2.721537 -1.203158 -0.546133 2 6 0 -1.624284 -1.546168 0.155652 3 6 0 -0.815655 -0.550706 0.880906 4 6 0 -1.217874 0.874793 0.748406 5 6 0 -2.446608 1.158944 -0.012906 6 6 0 -3.152089 0.187817 -0.623683 7 1 0 0.535787 -1.975973 1.728423 8 1 0 -3.322997 -1.942036 -1.073633 9 1 0 -1.294365 -2.582531 0.227047 10 6 0 0.231778 -0.944579 1.624624 11 6 0 -0.505871 1.883011 1.278890 12 1 0 -2.754047 2.203980 -0.062238 13 1 0 -4.057476 0.400470 -1.189265 14 1 0 0.411727 1.745948 1.833094 15 8 0 2.061098 1.284198 -0.867579 16 8 0 3.162731 -1.011613 -0.252829 17 16 0 2.313524 -0.099642 -0.908000 18 1 0 -0.783746 2.922603 1.181543 19 1 0 0.849424 -0.270031 2.199509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346894 0.000000 3 C 2.468708 1.473369 0.000000 4 C 2.873102 2.525386 1.487072 0.000000 5 C 2.437097 2.832359 2.526224 1.473135 0.000000 6 C 1.458150 2.438905 2.875435 2.468958 1.346789 7 H 4.047346 2.706335 2.139175 3.487496 4.664184 8 H 1.089014 2.133888 3.470271 3.960542 3.392532 9 H 2.130093 1.089951 2.187466 3.497250 3.922229 10 C 3.674387 2.442284 1.343640 2.485833 3.778898 11 C 4.214775 3.777801 2.485425 1.343453 2.441203 12 H 3.441482 3.922683 3.497882 2.187169 1.090437 13 H 2.184027 3.393910 3.962291 3.470287 2.134010 14 H 4.916837 4.218670 2.772679 2.142675 3.452878 15 O 5.400358 4.758152 3.834030 3.678407 4.589725 16 O 5.894686 4.834058 4.162374 4.873469 6.019433 17 S 5.167256 4.327831 3.632549 4.020445 5.004408 18 H 4.874608 4.661423 3.486441 2.137662 2.702279 19 H 4.600113 3.453275 2.142424 2.773093 4.219073 6 7 8 9 10 6 C 0.000000 7 H 4.880044 0.000000 8 H 2.183561 4.768950 0.000000 9 H 3.442341 2.443665 2.493461 0.000000 10 C 4.217554 1.080264 4.572957 2.639170 0.000000 11 C 3.673682 4.022300 5.301090 4.655015 2.942605 12 H 2.130392 5.612618 4.305354 5.012489 4.655543 13 H 1.088499 5.937883 2.457675 4.305696 5.303285 14 H 4.600468 3.725459 5.999871 4.921978 2.704584 15 O 5.332810 4.437850 6.280090 5.235354 3.811159 16 O 6.438410 3.428730 6.603338 4.750134 3.481352 17 S 5.480548 3.692112 5.932303 4.524371 3.385523 18 H 4.043136 5.102577 5.932818 5.610552 4.022773 19 H 4.918551 1.797368 5.560410 3.719422 1.080276 11 12 13 14 15 11 C 0.000000 12 H 2.637412 0.000000 13 H 4.572048 2.494346 0.000000 14 H 1.080700 3.718091 5.560462 0.000000 15 O 3.399299 4.967917 6.190429 3.198011 0.000000 16 O 4.917688 6.736811 7.416353 4.418512 2.619592 17 S 4.081959 5.630477 6.396786 3.812694 1.407255 18 H 1.080482 2.438339 4.764367 1.799497 3.869937 19 H 2.705541 4.921507 6.000919 2.095234 3.645656 16 17 18 19 16 O 0.000000 17 S 1.407868 0.000000 18 H 5.754143 4.805543 0.000000 19 H 3.451854 3.439365 3.727788 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5631700 0.5558466 0.5090436 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5146465040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000417 -0.000018 0.000342 Rot= 1.000000 0.000064 0.000054 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132036083353E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.37D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.00D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.84D-09 Max=9.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017288 -0.000030336 -0.000011789 2 6 -0.000007941 -0.000002341 0.000032807 3 6 -0.000061326 -0.000005723 0.000095304 4 6 -0.000080826 -0.000003006 0.000044871 5 6 -0.000074479 -0.000033795 0.000017357 6 6 -0.000022520 -0.000039545 -0.000006849 7 1 -0.000012491 0.000003616 0.000016617 8 1 0.000008459 0.000000239 -0.000001733 9 1 0.000001848 0.000002166 0.000002892 10 6 -0.000148998 0.000030901 0.000157797 11 6 -0.000091334 0.000015734 0.000025582 12 1 -0.000008402 -0.000004919 0.000001952 13 1 -0.000000117 -0.000005171 -0.000001642 14 1 -0.000008829 0.000003030 0.000002871 15 8 0.000360173 0.000043407 -0.000002135 16 8 -0.000213693 -0.000067379 -0.000161551 17 16 0.000371926 0.000092555 -0.000227335 18 1 -0.000008024 0.000000170 0.000000021 19 1 -0.000020714 0.000000399 0.000014966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371926 RMS 0.000093500 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041181218 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 11.57667 # 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 -2.720602 -1.205457 -0.547133 2 6 0 -1.624944 -1.546815 0.157931 3 6 0 -0.821083 -0.550353 0.887116 4 6 0 -1.223705 0.874747 0.751566 5 6 0 -2.451846 1.156850 -0.011499 6 6 0 -3.154035 0.184661 -0.624374 7 1 0 0.526593 -1.974047 1.743119 8 1 0 -3.318657 -1.945030 -1.077488 9 1 0 -1.292912 -2.582512 0.229300 10 6 0 0.222148 -0.942981 1.637304 11 6 0 -0.512417 1.884227 1.280561 12 1 0 -2.761502 2.201231 -0.060476 13 1 0 -4.058848 0.395768 -1.191456 14 1 0 0.404880 1.748536 1.835583 15 8 0 2.080267 1.289609 -0.867673 16 8 0 3.155283 -1.020649 -0.258539 17 16 0 2.321787 -0.095847 -0.915701 18 1 0 -0.790706 2.923506 1.181287 19 1 0 0.836255 -0.267465 2.214834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346888 0.000000 3 C 2.468685 1.473377 0.000000 4 C 2.873077 2.525343 1.487073 0.000000 5 C 2.437135 2.832362 2.526151 1.473154 0.000000 6 C 1.458170 2.438878 2.875328 2.468927 1.346787 7 H 4.047254 2.706374 2.139130 3.487455 4.663936 8 H 1.088997 2.133893 3.470255 3.960481 3.392544 9 H 2.130124 1.089958 2.187468 3.497169 3.922237 10 C 3.674294 2.442316 1.343603 2.485791 3.778636 11 C 4.214581 3.777573 2.485408 1.343434 2.441287 12 H 3.441516 3.922667 3.497767 2.187189 1.090421 13 H 2.184027 3.393871 3.962162 3.470272 2.134010 14 H 4.916508 4.218298 2.772627 2.142636 3.452925 15 O 5.420004 4.777630 3.857794 3.702739 4.614186 16 O 5.885871 4.827098 4.164756 4.877333 6.020169 17 S 5.176173 4.339893 3.651623 4.036377 5.017410 18 H 4.874451 4.661221 3.486424 2.137653 2.702443 19 H 4.599949 3.453272 2.142342 2.772947 4.218631 6 7 8 9 10 6 C 0.000000 7 H 4.879760 0.000000 8 H 2.183575 4.768921 0.000000 9 H 3.442352 2.443865 2.493536 0.000000 10 C 4.217271 1.080269 4.572909 2.639307 0.000000 11 C 3.673614 4.022410 5.300810 4.654683 2.942781 12 H 2.130403 5.612261 4.305371 5.012477 4.655180 13 H 1.088501 5.937509 2.457684 4.305706 5.302929 14 H 4.600322 3.725719 5.999428 4.921444 2.704989 15 O 5.355186 4.458877 6.297244 5.251191 3.835619 16 O 6.433825 3.438839 6.590679 4.739603 3.493356 17 S 5.490735 3.717482 5.938034 4.534376 3.412324 18 H 4.043143 5.102642 5.932558 5.610234 4.022878 19 H 4.918123 1.797451 5.560297 3.719562 1.080274 11 12 13 14 15 11 C 0.000000 12 H 2.637661 0.000000 13 H 4.572039 2.494377 0.000000 14 H 1.080692 3.718327 5.560379 0.000000 15 O 3.419136 4.992529 6.212288 3.213274 0.000000 16 O 4.925359 6.740037 7.410820 4.429272 2.619923 17 S 4.095970 5.643386 6.405484 3.826989 1.407170 18 H 1.080464 2.438790 4.764464 1.799468 3.887202 19 H 2.705838 4.920910 6.000394 2.096228 3.670681 16 17 18 19 16 O 0.000000 17 S 1.407777 0.000000 18 H 5.761969 4.816789 0.000000 19 H 3.473148 3.469367 3.727938 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5558961 0.5535057 0.5072910 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2613011584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000409 -0.000023 0.000332 Rot= 1.000000 0.000070 0.000052 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132459557776E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.87D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.71D-09 Max=9.66D-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 0.000015951 -0.000029945 -0.000008722 2 6 -0.000007362 -0.000003085 0.000032072 3 6 -0.000055549 -0.000006069 0.000089261 4 6 -0.000073803 -0.000003233 0.000039536 5 6 -0.000069012 -0.000032726 0.000014922 6 6 -0.000021354 -0.000038765 -0.000005565 7 1 -0.000011845 0.000003592 0.000015450 8 1 0.000007871 0.000000102 -0.000001244 9 1 0.000001714 0.000002019 0.000002895 10 6 -0.000139914 0.000029659 0.000145398 11 6 -0.000082466 0.000014399 0.000017976 12 1 -0.000007760 -0.000004742 0.000001642 13 1 -0.000000155 -0.000005049 -0.000001374 14 1 -0.000007974 0.000002855 0.000002078 15 8 0.000348046 0.000033468 0.000005840 16 8 -0.000213366 -0.000054935 -0.000164035 17 16 0.000343755 0.000092195 -0.000199058 18 1 -0.000007176 -0.000000031 -0.000000599 19 1 -0.000019601 0.000000290 0.000013527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348046 RMS 0.000088130 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044741645 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 11.84590 # 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 -2.719706 -1.207871 -0.547950 2 6 0 -1.625582 -1.547534 0.160298 3 6 0 -0.826408 -0.550023 0.893207 4 6 0 -1.229390 0.874671 0.754494 5 6 0 -2.457016 1.154679 -0.010207 6 6 0 -3.155998 0.181385 -0.624987 7 1 0 0.517505 -1.972089 1.757672 8 1 0 -3.314419 -1.948171 -1.081007 9 1 0 -1.291444 -2.582558 0.231713 10 6 0 0.212656 -0.941352 1.649767 11 6 0 -0.518697 1.885442 1.281770 12 1 0 -2.768870 2.198402 -0.058907 13 1 0 -4.060294 0.390906 -1.193486 14 1 0 0.398366 1.751158 1.837506 15 8 0 2.099888 1.295151 -0.867290 16 8 0 3.147405 -1.029753 -0.264674 17 16 0 2.329755 -0.091919 -0.923094 18 1 0 -0.797359 2.924408 1.180466 19 1 0 0.823235 -0.264840 2.229862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468658 1.473384 0.000000 4 C 2.873044 2.525294 1.487074 0.000000 5 C 2.437173 2.832368 2.526074 1.473172 0.000000 6 C 1.458190 2.438853 2.875215 2.468892 1.346785 7 H 4.047155 2.706413 2.139083 3.487413 4.663673 8 H 1.088980 2.133898 3.470236 3.960410 3.392555 9 H 2.130158 1.089965 2.187471 3.497081 3.922247 10 C 3.674199 2.442354 1.343568 2.485750 3.778360 11 C 4.214368 3.777329 2.485389 1.343415 2.441373 12 H 3.441551 3.922651 3.497645 2.187209 1.090405 13 H 2.184028 3.393833 3.962026 3.470255 2.134010 14 H 4.916160 4.217910 2.772582 2.142601 3.452975 15 O 5.440183 4.797492 3.881653 3.727075 4.638934 16 O 5.876646 4.819762 4.166776 4.880766 6.020468 17 S 5.184895 4.351694 3.670174 4.051680 5.029965 18 H 4.874276 4.661004 3.486407 2.137645 2.702610 19 H 4.599780 3.453274 2.142265 2.772809 4.218174 6 7 8 9 10 6 C 0.000000 7 H 4.879461 0.000000 8 H 2.183589 4.768890 0.000000 9 H 3.442365 2.444078 2.493614 0.000000 10 C 4.216974 1.080275 4.572862 2.639460 0.000000 11 C 3.673539 4.022530 5.300507 4.654329 2.942969 12 H 2.130416 5.611882 4.305390 5.012467 4.654795 13 H 1.088504 5.937114 2.457694 4.305718 5.302556 14 H 4.600170 3.726008 5.998961 4.920886 2.705429 15 O 5.378060 4.479869 6.315025 5.267407 3.859945 16 O 6.428808 3.448804 6.577618 4.728740 3.505089 17 S 5.500641 3.742431 5.943678 4.544221 3.438497 18 H 4.043144 5.102717 5.932274 5.609895 4.022993 19 H 4.917680 1.797536 5.560183 3.719715 1.080271 11 12 13 14 15 11 C 0.000000 12 H 2.637923 0.000000 13 H 4.572028 2.494411 0.000000 14 H 1.080685 3.718574 5.560292 0.000000 15 O 3.438589 5.017385 6.234734 3.227855 0.000000 16 O 4.932561 6.742821 7.404855 4.439577 2.620233 17 S 4.109144 5.655826 6.413965 3.840327 1.407096 18 H 1.080446 2.439259 4.764559 1.799437 3.904078 19 H 2.706173 4.920289 5.999847 2.097309 3.695371 16 17 18 19 16 O 0.000000 17 S 1.407693 0.000000 18 H 5.769314 4.827218 0.000000 19 H 3.494219 3.498662 3.728117 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5488928 0.5512434 0.5055625 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0149254870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000400 -0.000027 0.000320 Rot= 1.000000 0.000075 0.000050 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132857542072E-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=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.58D-09 Max=9.48D-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 0.000014623 -0.000029533 -0.000005798 2 6 -0.000006549 -0.000003671 0.000031115 3 6 -0.000049915 -0.000005950 0.000082840 4 6 -0.000067207 -0.000003160 0.000034455 5 6 -0.000063985 -0.000031636 0.000012677 6 6 -0.000020401 -0.000038084 -0.000004231 7 1 -0.000011087 0.000003613 0.000014230 8 1 0.000007273 -0.000000057 -0.000000790 9 1 0.000001612 0.000001907 0.000002868 10 6 -0.000130004 0.000028841 0.000132749 11 6 -0.000074594 0.000013345 0.000011162 12 1 -0.000007174 -0.000004581 0.000001358 13 1 -0.000000211 -0.000004950 -0.000001101 14 1 -0.000007222 0.000002717 0.000001359 15 8 0.000336368 0.000021957 0.000013557 16 8 -0.000212524 -0.000042801 -0.000166275 17 16 0.000315821 0.000092000 -0.000171145 18 1 -0.000006450 -0.000000210 -0.000001121 19 1 -0.000018374 0.000000254 0.000012091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336368 RMS 0.000082998 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048807072 at pt 381 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 12.11511 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001432 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 -2.766383 -1.137352 -0.432106 2 6 0 -1.611892 -1.553262 0.144087 3 6 0 -0.632077 -0.603964 0.661426 4 6 0 -0.931497 0.813463 0.528621 5 6 0 -2.175151 1.198015 -0.124410 6 6 0 -3.057683 0.272057 -0.573519 7 1 0 0.849940 -2.091222 1.130170 8 1 0 -3.504906 -1.847754 -0.804248 9 1 0 -1.383863 -2.612420 0.255768 10 6 0 0.594899 -1.039089 1.109622 11 6 0 0.011777 1.761406 0.853536 12 1 0 -2.372811 2.265457 -0.228604 13 1 0 -3.994865 0.555188 -1.047230 14 1 0 0.818894 1.591790 1.558158 15 8 0 1.399999 1.191114 -0.523052 16 8 0 3.205615 -0.648264 -0.148485 17 16 0 1.929786 -0.169187 -0.579364 18 1 0 -0.093460 2.799100 0.557464 19 1 0 1.197892 -0.470477 1.810794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355666 0.000000 3 C 2.456742 1.459056 0.000000 4 C 2.845256 2.492427 1.454781 0.000000 5 C 2.428615 2.821148 2.499149 1.456368 0.000000 6 C 1.446129 2.436609 2.859383 2.455301 1.355713 7 H 4.053192 2.705989 2.151286 3.460140 4.641576 8 H 1.090218 2.137654 3.456640 3.934596 3.392216 9 H 2.135499 1.089167 2.182575 3.466374 3.910254 10 C 3.699297 2.463038 1.376838 2.469695 3.768375 11 C 4.215904 3.758542 2.458948 1.376202 2.460984 12 H 3.431534 3.911587 3.472159 2.181528 1.090577 13 H 2.179963 3.397552 3.946072 3.454596 2.139200 14 H 4.925808 4.218966 2.780428 2.174766 3.456936 15 O 4.773758 4.128942 2.958821 2.585442 3.597313 16 O 5.998701 4.910498 3.922473 4.439685 5.688758 17 S 4.797190 3.870727 2.879536 3.221827 4.350487 18 H 4.859982 4.628129 3.446993 2.155434 2.713276 19 H 4.603347 3.441689 2.165099 2.797636 4.231584 6 7 8 9 10 6 C 0.000000 7 H 4.874132 0.000000 8 H 2.178725 4.771365 0.000000 9 H 3.436510 2.454811 2.491420 0.000000 10 C 4.230062 1.082798 4.596220 2.668320 0.000000 11 C 3.698139 3.952440 5.304841 4.629847 2.872000 12 H 2.135804 5.586863 4.304824 5.000632 4.638769 13 H 1.087600 5.934365 2.464392 4.306840 5.315982 14 H 4.616665 3.707926 6.008883 4.921762 2.678224 15 O 4.551719 3.716105 5.776840 4.777375 2.878822 16 O 6.344805 3.044059 6.848349 5.008456 2.924280 17 S 5.006953 2.789766 5.692454 4.200845 2.321923 18 H 4.056068 5.013307 5.923299 5.571419 3.938326 19 H 4.934190 1.791965 5.554426 3.697497 1.085617 11 12 13 14 15 11 C 0.000000 12 H 2.666712 0.000000 13 H 4.595764 2.495241 0.000000 14 H 1.084759 3.719318 5.570895 0.000000 15 O 2.036513 3.933829 5.457446 2.197649 0.000000 16 O 4.124458 6.294047 7.355470 3.691464 2.604584 17 S 3.075573 4.956094 5.987078 2.983977 1.460912 18 H 1.084225 2.469437 4.778195 1.814216 2.446130 19 H 2.702686 4.939069 6.015398 2.111968 2.872032 16 17 18 19 16 O 0.000000 17 S 1.429304 0.000000 18 H 4.823544 3.767841 0.000000 19 H 2.810931 2.517796 3.732099 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0251619 0.6936559 0.5934243 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6756556288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.021088 -0.003777 -0.017990 Rot= 0.999996 -0.000242 -0.001392 0.002337 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392634211886E-02 A.U. after 18 cycles NFock= 17 Conv=0.59D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=7.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.55D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.32D-06 Max=9.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000168472 0.000291923 0.000018559 2 6 0.000277976 0.000154530 0.000268036 3 6 -0.000505849 0.000359686 -0.000530331 4 6 -0.000284845 -0.000798585 -0.000515030 5 6 0.000498849 0.000000767 0.000220151 6 6 -0.000019024 -0.000267485 0.000085617 7 1 0.000049853 0.000019110 -0.000089759 8 1 0.000005521 0.000003518 0.000008722 9 1 0.000003743 0.000009197 0.000009814 10 6 0.001707550 0.000543696 -0.001631747 11 6 0.002669787 -0.000516466 -0.001927677 12 1 0.000025790 -0.000006138 0.000006024 13 1 0.000006049 0.000011789 0.000018514 14 1 -0.000198445 0.000071395 0.000092894 15 8 -0.002342063 0.001059425 0.002086210 16 8 -0.000109030 0.000381908 0.000182811 17 16 -0.001639618 -0.001133560 0.001798672 18 1 0.000143379 -0.000064732 -0.000164234 19 1 -0.000121151 -0.000119977 0.000062753 ------------------------------------------------------------------- Cartesian Forces: Max 0.002669787 RMS 0.000814436 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 = 0.000005121 at pt 37 Maximum DWI gradient std dev = 0.115486253 at pt 25 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 0.26913 # 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 -2.766993 -1.135916 -0.431723 2 6 0 -1.610855 -1.552121 0.145547 3 6 0 -0.633314 -0.602218 0.658312 4 6 0 -0.931218 0.809691 0.525438 5 6 0 -2.172465 1.197536 -0.123259 6 6 0 -3.057552 0.271061 -0.572726 7 1 0 0.855765 -2.088001 1.119343 8 1 0 -3.504421 -1.847707 -0.803545 9 1 0 -1.383412 -2.611318 0.256933 10 6 0 0.605752 -1.034486 1.096148 11 6 0 0.029237 1.755793 0.837920 12 1 0 -2.370472 2.264818 -0.227558 13 1 0 -3.994445 0.556429 -1.045499 14 1 0 0.814899 1.591362 1.568593 15 8 0 1.386924 1.195551 -0.510550 16 8 0 3.205147 -0.646175 -0.147416 17 16 0 1.924483 -0.171529 -0.573956 18 1 0 -0.075584 2.792316 0.535747 19 1 0 1.193304 -0.474493 1.817555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357617 0.000000 3 C 2.454709 1.456306 0.000000 4 C 2.841059 2.486841 1.449100 0.000000 5 C 2.427676 2.819268 2.493783 1.453247 0.000000 6 C 1.443568 2.435742 2.855696 2.453036 1.357849 7 H 4.054214 2.705487 2.153476 3.455815 4.637779 8 H 1.090274 2.138631 3.454204 3.930564 3.392698 9 H 2.136669 1.089053 2.181797 3.461197 3.908263 10 C 3.704064 2.466766 1.383416 2.467585 3.766612 11 C 4.218161 3.756538 2.455902 1.383918 2.466376 12 H 3.429855 3.909635 3.467330 2.180791 1.090494 13 H 2.178851 3.397952 3.942416 3.451861 2.140363 14 H 4.926384 4.217917 2.781677 2.179015 3.455692 15 O 4.764135 4.119083 2.946112 2.568257 3.580398 16 O 5.998927 4.909219 3.922361 4.436416 5.684942 17 S 4.791683 3.862944 2.871638 3.213486 4.343093 18 H 4.859083 4.624223 3.442230 2.159402 2.715608 19 H 4.602248 3.438051 2.167185 2.798623 4.229757 6 7 8 9 10 6 C 0.000000 7 H 4.872609 0.000000 8 H 2.177647 4.771422 0.000000 9 H 3.434994 2.455917 2.491264 0.000000 10 C 4.231948 1.083023 4.600400 2.673473 0.000000 11 C 3.704406 3.941714 5.307199 4.626531 2.860893 12 H 2.136887 5.582991 4.304702 4.998572 4.636325 13 H 1.087529 5.933304 2.465469 4.306791 5.317845 14 H 4.617826 3.706914 6.009223 4.920929 2.676196 15 O 4.540035 3.704106 5.768234 4.770330 2.857407 16 O 6.343785 3.033667 6.847809 5.008010 2.907592 17 S 5.001656 2.771694 5.686412 4.193462 2.296300 18 H 4.059258 5.002549 5.922874 5.566634 3.927172 19 H 4.933464 1.790207 5.551982 3.693376 1.085927 11 12 13 14 15 11 C 0.000000 12 H 2.674501 0.000000 13 H 4.601713 2.494976 0.000000 14 H 1.085442 3.718373 5.570849 0.000000 15 O 1.993880 3.916816 5.445529 2.192422 0.000000 16 O 4.102041 6.290296 7.354382 3.696558 2.613380 17 S 3.049578 4.949992 5.982139 2.988223 1.470340 18 H 1.084746 2.475359 4.780900 1.817147 2.404855 19 H 2.699799 4.938301 6.014368 2.114930 2.871691 16 17 18 19 16 O 0.000000 17 S 1.430847 0.000000 18 H 4.801367 3.743807 0.000000 19 H 2.817463 2.519074 3.731641 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0382742 0.6960154 0.5946656 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9901072875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000198 -0.000073 -0.000112 Rot= 1.000000 0.000029 -0.000003 0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.465107813676E-02 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=8.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.97D-07 Max=7.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.02D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000323579 0.000591574 0.000059041 2 6 0.000513346 0.000382281 0.000580317 3 6 -0.000817779 0.000669491 -0.001173810 4 6 -0.000330490 -0.001537383 -0.001147638 5 6 0.001010558 -0.000074879 0.000500277 6 6 -0.000020736 -0.000517366 0.000221308 7 1 0.000134454 0.000073273 -0.000246079 8 1 0.000016165 0.000003727 0.000015585 9 1 0.000011754 0.000025867 0.000026264 10 6 0.003906364 0.001443933 -0.004126646 11 6 0.006194940 -0.001628406 -0.004922951 12 1 0.000060485 -0.000016131 0.000023655 13 1 0.000012327 0.000031274 0.000039947 14 1 -0.000305987 0.000066745 0.000181555 15 8 -0.005746041 0.002446142 0.005321802 16 8 -0.000221696 0.000831416 0.000457700 17 16 -0.004299663 -0.002428872 0.004556259 18 1 0.000427799 -0.000161119 -0.000503926 19 1 -0.000222222 -0.000201565 0.000137341 ------------------------------------------------------------------- Cartesian Forces: Max 0.006194940 RMS 0.001977664 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005390 at pt 68 Maximum DWI gradient std dev = 0.037771010 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 = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 0.53824 # 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 -2.767775 -1.134331 -0.431485 2 6 0 -1.609676 -1.550943 0.147139 3 6 0 -0.635118 -0.600386 0.655033 4 6 0 -0.931565 0.805584 0.522201 5 6 0 -2.169812 1.197104 -0.121827 6 6 0 -3.057547 0.269746 -0.572028 7 1 0 0.860584 -2.085049 1.110280 8 1 0 -3.503799 -1.847749 -0.803122 9 1 0 -1.382911 -2.610233 0.257861 10 6 0 0.616869 -1.029885 1.083250 11 6 0 0.047257 1.750310 0.822359 12 1 0 -2.368333 2.264147 -0.226590 13 1 0 -3.993934 0.557600 -1.044173 14 1 0 0.809615 1.591884 1.579529 15 8 0 1.373763 1.201128 -0.498281 16 8 0 3.204850 -0.644474 -0.146330 17 16 0 1.919516 -0.174181 -0.568814 18 1 0 -0.059630 2.786183 0.516457 19 1 0 1.187514 -0.479274 1.825517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359986 0.000000 3 C 2.452314 1.453024 0.000000 4 C 2.836275 2.480671 1.443010 0.000000 5 C 2.426734 2.817420 2.487925 1.449592 0.000000 6 C 1.440539 2.434839 2.851486 2.450360 1.360422 7 H 4.055354 2.704644 2.156061 3.451578 4.633996 8 H 1.090326 2.139810 3.451298 3.925945 3.393348 9 H 2.138068 1.088935 2.180923 3.455633 3.906302 10 C 3.709601 2.470892 1.391154 2.466043 3.765273 11 C 4.221100 3.754947 2.453448 1.393088 2.472431 12 H 3.428001 3.907703 3.462202 2.179999 1.090397 13 H 2.177495 3.398509 3.938259 3.448642 2.141754 14 H 4.926879 4.216879 2.783521 2.183555 3.453614 15 O 4.755120 4.109911 2.934482 2.551935 3.563518 16 O 5.999460 4.907899 3.922943 4.433907 5.681462 17 S 4.786590 3.855290 2.864543 3.206075 4.336223 18 H 4.858299 4.620573 3.437912 2.164041 2.717617 19 H 4.600812 3.433614 2.169491 2.799998 4.227770 6 7 8 9 10 6 C 0.000000 7 H 4.871034 0.000000 8 H 2.176311 4.771295 0.000000 9 H 3.433279 2.456768 2.491031 0.000000 10 C 4.234421 1.083281 4.605127 2.679158 0.000000 11 C 3.711629 3.931206 5.310199 4.623676 2.849914 12 H 2.138218 5.579304 4.304574 4.996532 4.634410 13 H 1.087475 5.932252 2.466585 4.306728 5.320295 14 H 4.618678 3.707105 6.009462 4.920545 2.675279 15 O 4.528733 3.694561 5.760137 4.764187 2.837525 16 O 6.343078 3.024881 6.847278 5.007507 2.891030 17 S 4.996823 2.755378 5.680499 4.186139 2.271219 18 H 4.062605 4.992827 5.922576 5.562306 3.916794 19 H 4.932525 1.788004 5.548954 3.688580 1.086172 11 12 13 14 15 11 C 0.000000 12 H 2.683169 0.000000 13 H 4.608440 2.494659 0.000000 14 H 1.086092 3.716632 5.570246 0.000000 15 O 1.950720 3.899629 5.433626 2.188206 0.000000 16 O 4.079675 6.287041 7.353475 3.703652 2.623546 17 S 3.023968 4.944513 5.977488 2.994368 1.481316 18 H 1.085372 2.480876 4.783397 1.819907 2.365736 19 H 2.697696 4.937768 6.013122 2.119673 2.873757 16 17 18 19 16 O 0.000000 17 S 1.432394 0.000000 18 H 4.781791 3.722713 0.000000 19 H 2.825795 2.522247 3.732589 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0505978 0.6982254 0.5957901 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2779182841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000142 -0.000069 -0.000059 Rot= 1.000000 0.000023 0.000005 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611829942272E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=9.99D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.49D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.84D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.34D-06 Max=9.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.97D-08 Max=4.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.74D-09 Max=7.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000596476 0.001044016 0.000067709 2 6 0.000862404 0.000713766 0.001046859 3 6 -0.001437101 0.001089388 -0.002072984 4 6 -0.000586617 -0.002611419 -0.002018621 5 6 0.001685005 -0.000180205 0.000983037 6 6 -0.000063870 -0.000965375 0.000375369 7 1 0.000221801 0.000137265 -0.000414494 8 1 0.000035763 0.000000573 0.000015737 9 1 0.000024909 0.000049630 0.000039741 10 6 0.006874417 0.002716291 -0.007333963 11 6 0.011175858 -0.003111368 -0.009064178 12 1 0.000103418 -0.000032903 0.000044491 13 1 0.000025008 0.000056438 0.000055417 14 1 -0.000468742 0.000105167 0.000417009 15 8 -0.010513690 0.004922577 0.009641671 16 8 -0.000212730 0.001249412 0.000858748 17 16 -0.007478131 -0.004580641 0.007895029 18 1 0.000735378 -0.000278542 -0.000870995 19 1 -0.000386605 -0.000324068 0.000334418 ------------------------------------------------------------------- Cartesian Forces: Max 0.011175858 RMS 0.003564913 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 = 0.000005513 at pt 68 Maximum DWI gradient std dev = 0.016125912 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 0.80740 # 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 -2.768730 -1.132623 -0.431370 2 6 0 -1.608373 -1.549749 0.148845 3 6 0 -0.637412 -0.598598 0.651634 4 6 0 -0.932434 0.801324 0.518896 5 6 0 -2.167170 1.196740 -0.120162 6 6 0 -3.057650 0.268156 -0.571404 7 1 0 0.864735 -2.082290 1.102394 8 1 0 -3.503068 -1.847865 -0.802938 9 1 0 -1.382395 -2.609193 0.258569 10 6 0 0.628103 -1.025303 1.070953 11 6 0 0.065726 1.744977 0.806893 12 1 0 -2.366358 2.263469 -0.225721 13 1 0 -3.993346 0.558728 -1.043190 14 1 0 0.803040 1.593397 1.590846 15 8 0 1.360481 1.207626 -0.486166 16 8 0 3.204735 -0.643059 -0.145224 17 16 0 1.914895 -0.177120 -0.563966 18 1 0 -0.045371 2.780685 0.499347 19 1 0 1.180706 -0.484659 1.834319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362744 0.000000 3 C 2.449611 1.449223 0.000000 4 C 2.831102 2.474141 1.436816 0.000000 5 C 2.425831 2.815638 2.481746 1.445449 0.000000 6 C 1.437104 2.433914 2.846863 2.447358 1.363393 7 H 4.056644 2.703538 2.158928 3.447537 4.630240 8 H 1.090360 2.141175 3.447960 3.920919 3.394174 9 H 2.139673 1.088820 2.179906 3.449908 3.904412 10 C 3.715772 2.475309 1.399798 2.465078 3.764277 11 C 4.224691 3.753778 2.451704 1.403476 2.479076 12 H 3.426024 3.905826 3.456940 2.179096 1.090289 13 H 2.175932 3.399224 3.933717 3.445018 2.143352 14 H 4.927279 4.215880 2.786013 2.188224 3.450657 15 O 4.746593 4.101274 2.923801 2.536275 3.546604 16 O 6.000320 4.906585 3.924163 4.432095 5.678279 17 S 4.781935 3.847808 2.858251 3.199566 4.329862 18 H 4.857664 4.617195 3.434132 2.169132 2.719321 19 H 4.599049 3.428440 2.171931 2.801687 4.225562 6 7 8 9 10 6 C 0.000000 7 H 4.869424 0.000000 8 H 2.174752 4.771053 0.000000 9 H 3.431395 2.457490 2.490717 0.000000 10 C 4.237351 1.083607 4.610276 2.685289 0.000000 11 C 3.719701 3.920932 5.313789 4.621311 2.839093 12 H 2.139780 5.575794 4.304458 4.994553 4.632946 13 H 1.087448 5.931228 2.467749 4.306666 5.323209 14 H 4.619146 3.708513 6.009580 4.920656 2.675534 15 O 4.517715 3.686846 5.752432 4.758793 2.819037 16 O 6.342666 3.017207 6.846807 5.007044 2.874757 17 S 4.992447 2.740304 5.674752 4.178954 2.246821 18 H 4.066096 4.984023 5.922422 5.558453 3.907153 19 H 4.931318 1.785491 5.545376 3.683222 1.086460 11 12 13 14 15 11 C 0.000000 12 H 2.692612 0.000000 13 H 4.615849 2.494291 0.000000 14 H 1.086826 3.714027 5.569022 0.000000 15 O 1.907129 3.882263 5.421698 2.184843 0.000000 16 O 4.057416 6.284224 7.352756 3.712657 2.634872 17 S 2.998856 4.939637 5.973143 3.002360 1.493636 18 H 1.086102 2.486004 4.785710 1.822312 2.328556 19 H 2.696305 4.937372 6.011617 2.126083 2.877638 16 17 18 19 16 O 0.000000 17 S 1.433922 0.000000 18 H 4.764524 3.704307 0.000000 19 H 2.835555 2.526931 3.734687 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0621373 0.7002910 0.5968013 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5421105422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000093 -0.000061 -0.000018 Rot= 1.000000 0.000016 0.000012 0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854116215112E-02 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.01D-06 Max=8.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.24D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.78D-07 Max=7.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.30D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.69D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001001948 0.001639259 0.000041364 2 6 0.001322397 0.001107327 0.001660405 3 6 -0.002321311 0.001485475 -0.003218941 4 6 -0.001060495 -0.003870116 -0.003125934 5 6 0.002485302 -0.000267733 0.001658642 6 6 -0.000152762 -0.001616802 0.000545503 7 1 0.000307110 0.000204543 -0.000583627 8 1 0.000063400 -0.000006303 0.000008385 9 1 0.000040012 0.000075847 0.000047177 10 6 0.010479178 0.004236599 -0.010983062 11 6 0.017404232 -0.004876825 -0.014100315 12 1 0.000150835 -0.000052973 0.000063388 13 1 0.000044495 0.000086715 0.000062124 14 1 -0.000711470 0.000195354 0.000710831 15 8 -0.016411634 0.008550425 0.014839992 16 8 -0.000081021 0.001628704 0.001368396 17 16 -0.010979849 -0.007623525 0.011628720 18 1 0.001040397 -0.000401954 -0.001225984 19 1 -0.000616868 -0.000494018 0.000602937 ------------------------------------------------------------------- Cartesian Forces: Max 0.017404232 RMS 0.005502022 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 = 0.000003969 at pt 69 Maximum DWI gradient std dev = 0.008346373 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 = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 1.07659 # 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 -2.769828 -1.130840 -0.431337 2 6 0 -1.606980 -1.548565 0.150643 3 6 0 -0.639971 -0.597021 0.648136 4 6 0 -0.933630 0.797145 0.515502 5 6 0 -2.164555 1.196452 -0.118318 6 6 0 -3.057831 0.266364 -0.570821 7 1 0 0.868502 -2.079695 1.095198 8 1 0 -3.502253 -1.848040 -0.802929 9 1 0 -1.381903 -2.608228 0.259092 10 6 0 0.639328 -1.020768 1.059175 11 6 0 0.084501 1.739713 0.791477 12 1 0 -2.364512 2.262810 -0.224953 13 1 0 -3.992694 0.559839 -1.042486 14 1 0 0.795434 1.595769 1.601951 15 8 0 1.347112 1.214896 -0.474140 16 8 0 3.204764 -0.641835 -0.144095 17 16 0 1.910525 -0.180308 -0.559344 18 1 0 -0.032501 2.775705 0.484098 19 1 0 1.173221 -0.490466 1.843399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365800 0.000000 3 C 2.446735 1.445006 0.000000 4 C 2.825819 2.467566 1.430918 0.000000 5 C 2.424999 2.813956 2.475551 1.440954 0.000000 6 C 1.433380 2.432991 2.842065 2.444188 1.366661 7 H 4.058088 2.702276 2.161869 3.443826 4.626575 8 H 1.090368 2.142672 3.444313 3.915748 3.395152 9 H 2.141426 1.088718 2.178709 3.444308 3.902636 10 C 3.722376 2.479899 1.408943 2.464667 3.763550 11 C 4.228775 3.752939 2.450659 1.414633 2.486184 12 H 3.423994 3.904037 3.451805 2.178043 1.090172 13 H 2.174235 3.400082 3.929030 3.441150 2.145100 14 H 4.927448 4.214822 2.788993 2.192677 3.446783 15 O 4.738513 4.093133 2.913940 2.521050 3.529696 16 O 6.001449 4.905295 3.925765 4.430806 5.675346 17 S 4.777614 3.840449 2.852488 3.193733 4.323916 18 H 4.857167 4.614053 3.430919 2.174332 2.720772 19 H 4.596970 3.422647 2.174322 2.803583 4.223124 6 7 8 9 10 6 C 0.000000 7 H 4.867823 0.000000 8 H 2.173036 4.770749 0.000000 9 H 3.429397 2.458199 2.490313 0.000000 10 C 4.240586 1.084042 4.615679 2.691753 0.000000 11 C 3.728386 3.910855 5.317791 4.619346 2.828383 12 H 2.141521 5.572480 4.304369 4.992678 4.631838 13 H 1.087458 5.930266 2.468967 4.306620 5.326436 14 H 4.619081 3.710954 6.009441 4.921144 2.676797 15 O 4.506948 3.680519 5.745087 4.754096 2.801822 16 O 6.342477 3.010218 6.846391 5.006673 2.858831 17 S 4.988407 2.725984 5.669112 4.171896 2.223042 18 H 4.069676 4.975958 5.922384 5.555020 3.898111 19 H 4.929812 1.782781 5.541310 3.677445 1.086862 11 12 13 14 15 11 C 0.000000 12 H 2.702670 0.000000 13 H 4.623747 2.493882 0.000000 14 H 1.087665 3.710496 5.567079 0.000000 15 O 1.863171 3.864760 5.409773 2.181644 0.000000 16 O 4.035234 6.281746 7.352179 3.722959 2.647121 17 S 2.974149 4.935239 5.969023 3.011491 1.507080 18 H 1.086946 2.490801 4.787865 1.824094 2.292963 19 H 2.695469 4.937020 6.009838 2.133870 2.882618 16 17 18 19 16 O 0.000000 17 S 1.435442 0.000000 18 H 4.749115 3.688108 0.000000 19 H 2.846087 2.532387 3.737558 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0729898 0.7022460 0.5977157 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7890342443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000056 -0.000053 0.000002 Rot= 1.000000 0.000011 0.000017 0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120513254695E-01 A.U. after 17 cycles NFock= 16 Conv=0.54D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=9.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=6.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.31D-06 Max=7.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.87D-08 Max=5.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001489537 0.002277461 0.000004003 2 6 0.001827485 0.001486875 0.002342887 3 6 -0.003224214 0.001657722 -0.004490030 4 6 -0.001586563 -0.004982452 -0.004384131 5 6 0.003298796 -0.000303398 0.002440394 6 6 -0.000270222 -0.002363050 0.000733651 7 1 0.000398745 0.000269557 -0.000760195 8 1 0.000094871 -0.000016587 -0.000003815 9 1 0.000051396 0.000097919 0.000048386 10 6 0.014211235 0.005795662 -0.014636967 11 6 0.024094301 -0.006777514 -0.019486031 12 1 0.000196557 -0.000071475 0.000078601 13 1 0.000069129 0.000119760 0.000060783 14 1 -0.000994614 0.000326150 0.000983597 15 8 -0.022709226 0.012892745 0.020370782 16 8 0.000115050 0.001995309 0.001930162 17 16 -0.014525604 -0.011208012 0.015426014 18 1 0.001311446 -0.000513664 -0.001527225 19 1 -0.000869033 -0.000683010 0.000869135 ------------------------------------------------------------------- Cartesian Forces: Max 0.024094301 RMS 0.007569398 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 = 0.000001712 at pt 25 Maximum DWI gradient std dev = 0.005506489 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 1.34580 # 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 -2.771026 -1.129038 -0.431339 2 6 0 -1.605548 -1.547422 0.152499 3 6 0 -0.642532 -0.595792 0.644560 4 6 0 -0.934915 0.793270 0.512003 5 6 0 -2.161996 1.196240 -0.116349 6 6 0 -3.058060 0.264463 -0.570241 7 1 0 0.872186 -2.077209 1.088206 8 1 0 -3.501377 -1.848264 -0.803030 9 1 0 -1.381472 -2.607359 0.259479 10 6 0 0.650421 -1.016280 1.047777 11 6 0 0.103438 1.734400 0.776026 12 1 0 -2.362760 2.262188 -0.224262 13 1 0 -3.991985 0.560957 -1.041984 14 1 0 0.787117 1.598825 1.612303 15 8 0 1.333692 1.222777 -0.462121 16 8 0 3.204883 -0.640702 -0.142942 17 16 0 1.906290 -0.183703 -0.554850 18 1 0 -0.020680 2.771089 0.470328 19 1 0 1.165426 -0.496502 1.852217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369033 0.000000 3 C 2.443849 1.440529 0.000000 4 C 2.820720 2.461266 1.425676 0.000000 5 C 2.424263 2.812400 2.469642 1.436293 0.000000 6 C 1.429520 2.432092 2.837350 2.441031 1.370093 7 H 4.059685 2.700998 2.164668 3.440534 4.623060 8 H 1.090345 2.144226 3.440523 3.910721 3.396244 9 H 2.143251 1.088632 2.177320 3.439107 3.901003 10 C 3.729183 2.484559 1.418140 2.464714 3.762994 11 C 4.233149 3.752302 2.450213 1.426048 2.493620 12 H 3.421984 3.902364 3.447040 2.176821 1.090044 13 H 2.172489 3.401049 3.924454 3.437226 2.146915 14 H 4.927280 4.213638 2.792268 2.196582 3.442031 15 O 4.730824 4.085449 2.904720 2.505988 3.512848 16 O 6.002761 4.904047 3.927439 4.429803 5.672606 17 S 4.773489 3.833155 2.846910 3.188275 4.318272 18 H 4.856789 4.611113 3.428257 2.179296 2.722053 19 H 4.594604 3.416397 2.176466 2.805551 4.220469 6 7 8 9 10 6 C 0.000000 7 H 4.866283 0.000000 8 H 2.171252 4.770455 0.000000 9 H 3.427352 2.459028 2.489808 0.000000 10 C 4.243951 1.084613 4.621159 2.698432 0.000000 11 C 3.737408 3.900871 5.321991 4.617645 2.817672 12 H 2.143373 5.569364 4.304328 4.990934 4.630950 13 H 1.087505 5.929400 2.470251 4.306600 5.329795 14 H 4.618377 3.714181 6.008946 4.921879 2.678833 15 O 4.496392 3.675107 5.738066 4.750028 2.785683 16 O 6.342425 3.003457 6.846009 5.006429 2.843263 17 S 4.984562 2.711895 5.663498 4.164927 2.199728 18 H 4.073283 4.968398 5.922425 5.551929 3.889471 19 H 4.928001 1.779983 5.536844 3.671405 1.087438 11 12 13 14 15 11 C 0.000000 12 H 2.713166 0.000000 13 H 4.631913 2.493438 0.000000 14 H 1.088649 3.706042 5.564371 0.000000 15 O 1.818871 3.847169 5.397878 2.177933 0.000000 16 O 4.013050 6.279493 7.351678 3.733893 2.660034 17 S 2.949681 4.931172 5.965020 3.021010 1.521398 18 H 1.087925 2.495350 4.789889 1.825061 2.258552 19 H 2.694981 4.936621 6.007787 2.142678 2.887974 16 17 18 19 16 O 0.000000 17 S 1.436962 0.000000 18 H 4.735048 3.673554 0.000000 19 H 2.856718 2.537852 3.740804 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0833193 0.7041336 0.5985574 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0266110136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 0.000019 0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166334017713E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.62D-06 Max=6.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.10D-09 Max=1.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001960395 0.002812807 -0.000002788 2 6 0.002262550 0.001765139 0.002971384 3 6 -0.003796922 0.001472864 -0.005703895 4 6 -0.001889380 -0.005607164 -0.005640951 5 6 0.003973348 -0.000278990 0.003188669 6 6 -0.000382634 -0.003023508 0.000944363 7 1 0.000503698 0.000328573 -0.000948795 8 1 0.000124032 -0.000028939 -0.000016151 9 1 0.000053715 0.000110201 0.000046008 10 6 0.017429266 0.007176367 -0.017853892 11 6 0.030166517 -0.008649388 -0.024507071 12 1 0.000234105 -0.000083664 0.000090754 13 1 0.000095538 0.000152154 0.000055442 14 1 -0.001259955 0.000469559 0.001146428 15 8 -0.028429034 0.017218537 0.025508737 16 8 0.000289636 0.002389896 0.002469552 17 16 -0.017849917 -0.014769983 0.018945124 18 1 0.001520520 -0.000601769 -0.001743377 19 1 -0.001084689 -0.000852690 0.001050458 ------------------------------------------------------------------- Cartesian Forces: Max 0.030166517 RMS 0.009474492 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 = 0.000004962 at pt 27 Maximum DWI gradient std dev = 0.004454445 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 1.61502 # 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 -2.772282 -1.127273 -0.431331 2 6 0 -1.604129 -1.546347 0.154379 3 6 0 -0.644867 -0.594979 0.640915 4 6 0 -0.936070 0.789846 0.508380 5 6 0 -2.159522 1.196098 -0.114302 6 6 0 -3.058310 0.262544 -0.569629 7 1 0 0.876038 -2.074767 1.081029 8 1 0 -3.500465 -1.848530 -0.803185 9 1 0 -1.381136 -2.606599 0.259785 10 6 0 0.661304 -1.011824 1.036603 11 6 0 0.122406 1.728933 0.760467 12 1 0 -2.361079 2.261618 -0.223607 13 1 0 -3.991226 0.562102 -1.041607 14 1 0 0.778411 1.602378 1.621472 15 8 0 1.320268 1.231121 -0.450046 16 8 0 3.205036 -0.639570 -0.141760 17 16 0 1.902073 -0.187268 -0.550385 18 1 0 -0.009641 2.766716 0.457707 19 1 0 1.157637 -0.502602 1.860339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372320 0.000000 3 C 2.441095 1.435967 0.000000 4 C 2.816039 2.455487 1.421304 0.000000 5 C 2.423641 2.810988 2.464242 1.431646 0.000000 6 C 1.425668 2.431238 2.832926 2.438043 1.373559 7 H 4.061431 2.699840 2.167170 3.437684 4.619740 8 H 1.090293 2.145771 3.436751 3.906067 3.397418 9 H 2.145072 1.088564 2.175768 3.434490 3.899530 10 C 3.735997 2.489221 1.427029 2.465084 3.762521 11 C 4.237631 3.751763 2.450218 1.437290 2.501266 12 H 3.420061 3.900826 3.442809 2.175447 1.089911 13 H 2.170772 3.402084 3.920183 3.433410 2.148717 14 H 4.926704 4.212283 2.795638 2.199688 3.436484 15 O 4.723488 4.078205 2.895961 2.490856 3.496125 16 O 6.004169 4.902857 3.928909 4.428845 5.670002 17 S 4.769421 3.825864 2.841184 3.182890 4.312821 18 H 4.856514 4.608353 3.426087 2.183771 2.723238 19 H 4.591974 3.409846 2.178198 2.807458 4.217622 6 7 8 9 10 6 C 0.000000 7 H 4.864852 0.000000 8 H 2.169489 4.770244 0.000000 9 H 3.425321 2.460106 2.489202 0.000000 10 C 4.247296 1.085326 4.626578 2.705239 0.000000 11 C 3.746519 3.890868 5.326204 4.616077 2.806851 12 H 2.145264 5.566439 4.304350 4.989338 4.630157 13 H 1.087580 5.928653 2.471607 4.306606 5.333126 14 H 4.616980 3.717930 6.008037 4.922736 2.681387 15 O 4.486021 3.670208 5.731355 4.746529 2.770408 16 O 6.342428 2.996537 6.845642 5.006338 2.828018 17 S 4.980773 2.697575 5.657837 4.158004 2.176679 18 H 4.076847 4.961141 5.922517 5.549116 3.881064 19 H 4.925891 1.777167 5.532070 3.665235 1.088206 11 12 13 14 15 11 C 0.000000 12 H 2.723941 0.000000 13 H 4.640144 2.492961 0.000000 14 H 1.089811 3.700718 5.560899 0.000000 15 O 1.774270 3.829558 5.386047 2.173161 0.000000 16 O 3.990794 6.277359 7.351186 3.744841 2.673364 17 S 2.925299 4.927301 5.961026 3.030250 1.536357 18 H 1.089080 2.499715 4.791793 1.825119 2.225024 19 H 2.694656 4.936102 6.005470 2.152164 2.893116 16 17 18 19 16 O 0.000000 17 S 1.438494 0.000000 18 H 4.721896 3.660181 0.000000 19 H 2.866880 2.542677 3.744110 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0933030 0.7059952 0.5993503 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2622995056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 -0.000039 -0.000009 Rot= 1.000000 0.000005 0.000019 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221200060201E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=9.73D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.30D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.82D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.70D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.17D-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 -0.002323451 0.003136527 0.000055848 2 6 0.002534212 0.001883982 0.003441795 3 6 -0.003817492 0.000960291 -0.006721237 4 6 -0.001770511 -0.005616918 -0.006757279 5 6 0.004403319 -0.000207280 0.003781903 6 6 -0.000460105 -0.003449357 0.001179275 7 1 0.000621593 0.000378291 -0.001143959 8 1 0.000145526 -0.000041260 -0.000023830 9 1 0.000044452 0.000110162 0.000044246 10 6 0.019690379 0.008225484 -0.020355178 11 6 0.034713492 -0.010306580 -0.028531522 12 1 0.000259236 -0.000087273 0.000102276 13 1 0.000119784 0.000180647 0.000051375 14 1 -0.001454051 0.000594887 0.001153762 15 8 -0.032730663 0.020841493 0.029603711 16 8 0.000363659 0.002845858 0.002925417 17 16 -0.020768480 -0.017816323 0.021952764 18 1 0.001648119 -0.000659000 -0.001860102 19 1 -0.001219020 -0.000973630 0.001100735 ------------------------------------------------------------------- Cartesian Forces: Max 0.034713492 RMS 0.010975161 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 = 0.000006895 at pt 28 Maximum DWI gradient std dev = 0.003715393 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 1.88425 # 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 -2.773560 -1.125586 -0.431275 2 6 0 -1.602761 -1.545365 0.156259 3 6 0 -0.646815 -0.594589 0.637181 4 6 0 -0.936922 0.786930 0.504604 5 6 0 -2.157148 1.196017 -0.112212 6 6 0 -3.058562 0.260676 -0.568952 7 1 0 0.880249 -2.072315 1.073385 8 1 0 -3.499543 -1.848833 -0.803346 9 1 0 -1.380925 -2.605960 0.260060 10 6 0 0.671951 -1.007383 1.025497 11 6 0 0.141277 1.723259 0.744774 12 1 0 -2.359455 2.261109 -0.222943 13 1 0 -3.990420 0.563290 -1.041284 14 1 0 0.769596 1.606264 1.629178 15 8 0 1.306912 1.239808 -0.437894 16 8 0 3.205174 -0.638363 -0.140544 17 16 0 1.897770 -0.190987 -0.545854 18 1 0 0.000769 2.762523 0.446000 19 1 0 1.150098 -0.508661 1.867464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375565 0.000000 3 C 2.438565 1.431466 0.000000 4 C 2.811908 2.450365 1.417863 0.000000 5 C 2.423140 2.809733 2.459465 1.427153 0.000000 6 C 1.421937 2.430447 2.828915 2.435327 1.376961 7 H 4.063326 2.698914 2.169302 3.435245 4.616646 8 H 1.090218 2.147258 3.433119 3.901924 3.398648 9 H 2.146831 1.088508 2.174110 3.430546 3.898223 10 C 3.742687 2.493856 1.435386 2.465637 3.762069 11 C 4.242086 3.751256 2.450528 1.448070 2.509018 12 H 3.418273 3.899439 3.439180 2.173966 1.089775 13 H 2.169138 3.403152 3.916327 3.429815 2.150442 14 H 4.925690 4.210740 2.798934 2.201858 3.430244 15 O 4.716502 4.071413 2.887533 2.475518 3.479612 16 O 6.005595 4.901733 3.929961 4.427713 5.667473 17 S 4.765284 3.818511 2.835027 3.177305 4.307458 18 H 4.856327 4.605775 3.424342 2.187616 2.724362 19 H 4.589105 3.403118 2.179421 2.809199 4.214608 6 7 8 9 10 6 C 0.000000 7 H 4.863574 0.000000 8 H 2.167818 4.770183 0.000000 9 H 3.423351 2.461541 2.488497 0.000000 10 C 4.250526 1.086168 4.631854 2.712130 0.000000 11 C 3.755529 3.880779 5.330300 4.614563 2.795859 12 H 2.147139 5.563696 4.304451 4.987903 4.629370 13 H 1.087672 5.928039 2.473037 4.306635 5.336319 14 H 4.614886 3.721974 6.006698 4.923623 2.684235 15 O 4.475850 3.665538 5.724969 4.743580 2.755823 16 O 6.342412 2.989167 6.845274 5.006419 2.813014 17 S 4.976923 2.682663 5.652057 4.151077 2.153666 18 H 4.080302 4.954065 5.922639 5.546555 3.872789 19 H 4.923497 1.774371 5.527065 3.659029 1.089154 11 12 13 14 15 11 C 0.000000 12 H 2.734853 0.000000 13 H 4.648274 2.492452 0.000000 14 H 1.091165 3.694609 5.556699 0.000000 15 O 1.729489 3.812021 5.374335 2.166975 0.000000 16 O 3.968439 6.275255 7.350637 3.755304 2.686883 17 S 2.900918 4.923516 5.956943 3.038692 1.551755 18 H 1.090449 2.503908 4.793561 1.824264 2.192245 19 H 2.694368 4.935422 6.002900 2.162052 2.897656 16 17 18 19 16 O 0.000000 17 S 1.440043 0.000000 18 H 4.709381 3.647686 0.000000 19 H 2.876154 2.546377 3.747288 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1030950 0.7078647 0.6001146 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5019464679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 -0.000033 -0.000031 Rot= 1.000000 0.000003 0.000017 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.282414958562E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.62D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=5.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.89D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002532124 0.003216725 0.000194069 2 6 0.002612228 0.001831554 0.003706226 3 6 -0.003277810 0.000271278 -0.007494161 4 6 -0.001203864 -0.005121658 -0.007656749 5 6 0.004567325 -0.000109704 0.004159380 6 6 -0.000488058 -0.003581767 0.001435145 7 1 0.000744375 0.000415042 -0.001331576 8 1 0.000156118 -0.000051375 -0.000023587 9 1 0.000024300 0.000098513 0.000046898 10 6 0.020871152 0.008873777 -0.022055083 11 6 0.037230737 -0.011545281 -0.031130595 12 1 0.000270688 -0.000082806 0.000115929 13 1 0.000138756 0.000202951 0.000052916 14 1 -0.001547651 0.000680916 0.001015950 15 8 -0.035104191 0.023329896 0.032213684 16 8 0.000292903 0.003374896 0.003269035 17 16 -0.023183577 -0.020087896 0.024339252 18 1 0.001684036 -0.000680082 -0.001877877 19 1 -0.001255345 -0.001034977 0.001021142 ------------------------------------------------------------------- Cartesian Forces: Max 0.037230737 RMS 0.011938132 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 = 0.000007636 at pt 19 Maximum DWI gradient std dev = 0.003116994 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 2.15347 # 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 -2.774838 -1.124002 -0.431133 2 6 0 -1.601468 -1.544495 0.158124 3 6 0 -0.648274 -0.594583 0.633311 4 6 0 -0.937353 0.784507 0.500630 5 6 0 -2.154873 1.195991 -0.110096 6 6 0 -3.058802 0.258909 -0.568177 7 1 0 0.884964 -2.069817 1.065065 8 1 0 -3.498637 -1.849165 -0.803468 9 1 0 -1.380867 -2.605452 0.260358 10 6 0 0.682396 -1.002940 1.014296 11 6 0 0.159923 1.717385 0.728974 12 1 0 -2.357878 2.260668 -0.222218 13 1 0 -3.989569 0.564530 -1.040948 14 1 0 0.760895 1.610351 1.635280 15 8 0 1.293728 1.248750 -0.425685 16 8 0 3.205250 -0.637005 -0.139283 17 16 0 1.893283 -0.194866 -0.541164 18 1 0 0.010601 2.758502 0.435056 19 1 0 1.142979 -0.514629 1.873410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378708 0.000000 3 C 2.436309 1.427135 0.000000 4 C 2.808370 2.445938 1.415295 0.000000 5 C 2.422765 2.808641 2.455331 1.422905 0.000000 6 C 1.418400 2.429733 2.825361 2.432930 1.380235 7 H 4.065381 2.698305 2.171070 3.433160 4.613796 8 H 1.090128 2.148658 3.429705 3.898342 3.399918 9 H 2.148489 1.088460 2.172413 3.427281 3.897087 10 C 3.749185 2.498469 1.443117 2.466254 3.761602 11 C 4.246428 3.750764 2.451027 1.458224 2.516778 12 H 3.416650 3.898216 3.436151 2.172430 1.089642 13 H 2.167622 3.404231 3.912919 3.426496 2.152055 14 H 4.924241 4.209014 2.802041 2.203064 3.423409 15 O 4.709906 4.065121 2.879361 2.459940 3.463413 16 O 6.006979 4.900666 3.930438 4.426211 5.664948 17 S 4.760961 3.811009 2.828193 3.171278 4.302077 18 H 4.856211 4.603395 3.422952 2.190792 2.725418 19 H 4.586016 3.396295 2.180098 2.810704 4.211453 6 7 8 9 10 6 C 0.000000 7 H 4.862482 0.000000 8 H 2.166285 4.770331 0.000000 9 H 3.421475 2.463422 2.487698 0.000000 10 C 4.253592 1.087123 4.636960 2.719103 0.000000 11 C 3.764299 3.870599 5.334202 4.613085 2.784700 12 H 2.148958 5.561135 4.304638 4.986637 4.628539 13 H 1.087770 5.927575 2.474537 4.306682 5.339312 14 H 4.612125 3.726147 6.004943 4.924484 2.687205 15 O 4.465938 3.660916 5.718964 4.741200 2.741784 16 O 6.342314 2.981129 6.844893 5.006691 2.798114 17 S 4.972904 2.666856 5.646087 4.144082 2.130420 18 H 4.083586 4.947128 5.922776 5.544249 3.864618 19 H 4.920840 1.771610 5.521889 3.652845 1.090257 11 12 13 14 15 11 C 0.000000 12 H 2.745768 0.000000 13 H 4.656177 2.491910 0.000000 14 H 1.092709 3.687811 5.551832 0.000000 15 O 1.684747 3.794681 5.362829 2.159223 0.000000 16 O 3.946015 6.273099 7.349973 3.764910 2.700372 17 S 2.876542 4.919730 5.952681 3.045984 1.567427 18 H 1.092066 2.507895 4.795149 1.822560 2.160241 19 H 2.694071 4.934565 6.000093 2.172149 2.901391 16 17 18 19 16 O 0.000000 17 S 1.441615 0.000000 18 H 4.697351 3.635915 0.000000 19 H 2.884245 2.548603 3.750270 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1128205 0.7097699 0.6008663 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7497400830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 -0.000028 -0.000059 Rot= 1.000000 0.000001 0.000014 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346832915546E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.86D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.43D-06 Max=6.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002581512 0.003080794 0.000408627 2 6 0.002519618 0.001631102 0.003765508 3 6 -0.002311249 -0.000424646 -0.008043916 4 6 -0.000298620 -0.004340724 -0.008319111 5 6 0.004504227 -0.000006821 0.004314403 6 6 -0.000465574 -0.003438350 0.001705166 7 1 0.000859534 0.000435452 -0.001494987 8 1 0.000154678 -0.000057483 -0.000013664 9 1 -0.000003874 0.000077969 0.000056488 10 6 0.021067516 0.009111115 -0.022984911 11 6 0.037543096 -0.012162428 -0.032048061 12 1 0.000269351 -0.000072346 0.000133883 13 1 0.000150529 0.000217797 0.000062743 14 1 -0.001537152 0.000719122 0.000779661 15 8 -0.035319151 0.024497976 0.033078959 16 8 0.000069894 0.003969336 0.003501390 17 16 -0.025046919 -0.021536013 0.026061033 18 1 0.001625891 -0.000660686 -0.001805149 19 1 -0.001200283 -0.001041166 0.000841937 ------------------------------------------------------------------- Cartesian Forces: Max 0.037543096 RMS 0.012317408 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 = 0.000007774 at pt 29 Maximum DWI gradient std dev = 0.002777731 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 2.42269 # 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 -2.776104 -1.122531 -0.430867 2 6 0 -1.600255 -1.543754 0.159972 3 6 0 -0.649172 -0.594910 0.629215 4 6 0 -0.937275 0.782515 0.496387 5 6 0 -2.152677 1.196013 -0.107955 6 6 0 -3.059018 0.257272 -0.567266 7 1 0 0.890308 -2.067252 1.055877 8 1 0 -3.497771 -1.849515 -0.803497 9 1 0 -1.380987 -2.605082 0.260737 10 6 0 0.692726 -0.998473 1.002808 11 6 0 0.178188 1.711382 0.713155 12 1 0 -2.356338 2.260297 -0.221369 13 1 0 -3.988677 0.565837 -1.040528 14 1 0 0.752463 1.614544 1.639759 15 8 0 1.280867 1.257878 -0.413490 16 8 0 3.205216 -0.635415 -0.137952 17 16 0 1.888499 -0.198943 -0.536217 18 1 0 0.019827 2.754692 0.424792 19 1 0 1.136396 -0.520513 1.878068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381716 0.000000 3 C 2.434337 1.423044 0.000000 4 C 2.805404 2.442180 1.413487 0.000000 5 C 2.422515 2.807717 2.451806 1.418947 0.000000 6 C 1.415098 2.429106 2.822258 2.430850 1.383350 7 H 4.067614 2.698074 2.172517 3.431364 4.611199 8 H 1.090028 2.149960 3.426545 3.895307 3.401220 9 H 2.150029 1.088416 2.170742 3.424650 3.896122 10 C 3.755475 2.503091 1.450215 2.466837 3.761101 11 C 4.250611 3.750304 2.451643 1.467665 2.524432 12 H 3.415204 3.897164 3.433674 2.170888 1.089514 13 H 2.166242 3.405309 3.909945 3.423465 2.153535 14 H 4.922383 4.207125 2.804901 2.203358 3.416066 15 O 4.703793 4.059417 2.871430 2.444177 3.447666 16 O 6.008267 4.899632 3.930203 4.424155 5.662335 17 S 4.756326 3.803236 2.820426 3.164575 4.296558 18 H 4.856155 4.601242 3.421868 2.193320 2.726366 19 H 4.582713 3.389415 2.180234 2.811945 4.208176 6 7 8 9 10 6 C 0.000000 7 H 4.861603 0.000000 8 H 2.164916 4.770736 0.000000 9 H 3.419715 2.465824 2.486815 0.000000 10 C 4.256478 1.088184 4.641904 2.726197 0.000000 11 C 3.772720 3.860394 5.337873 4.611678 2.773438 12 H 2.150701 5.558754 4.304915 4.985544 4.627632 13 H 1.087867 5.927273 2.476105 4.306746 5.342080 14 H 4.608746 3.730354 6.002807 4.925298 2.690192 15 O 4.456396 3.656237 5.713438 4.739463 2.728174 16 O 6.342068 2.972235 6.844488 5.007174 2.783119 17 S 4.968604 2.649854 5.639834 4.136929 2.106590 18 H 4.086633 4.940359 5.922914 5.542235 3.856571 19 H 4.917937 1.768887 5.516570 3.646698 1.091498 11 12 13 14 15 11 C 0.000000 12 H 2.756532 0.000000 13 H 4.663737 2.491335 0.000000 14 H 1.094424 3.680413 5.546362 0.000000 15 O 1.640395 3.777700 5.351653 2.149943 0.000000 16 O 3.923613 6.270805 7.349132 3.773403 2.713595 17 S 2.852268 4.915856 5.948144 3.051915 1.583227 18 H 1.093950 2.511595 4.796494 1.820120 2.129177 19 H 2.693796 4.933531 5.997060 2.182353 2.904270 16 17 18 19 16 O 0.000000 17 S 1.443213 0.000000 18 H 4.685746 3.624836 0.000000 19 H 2.890944 2.549086 3.753092 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1225818 0.7117375 0.6016187 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0085430685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 -0.000023 -0.000089 Rot= 1.000000 -0.000001 0.000010 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.411219760453E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.62D-06 Max=6.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.99D-08 Max=4.60D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002488533 0.002781525 0.000688426 2 6 0.002303329 0.001321722 0.003643816 3 6 -0.001091286 -0.001003629 -0.008418968 4 6 0.000779512 -0.003485465 -0.008749665 5 6 0.004271895 0.000084594 0.004266687 6 6 -0.000398848 -0.003074260 0.001980914 7 1 0.000953625 0.000436272 -0.001619065 8 1 0.000141268 -0.000058347 0.000006955 9 1 -0.000036271 0.000051836 0.000074320 10 6 0.020449548 0.008953468 -0.023208452 11 6 0.035648249 -0.011977200 -0.031131025 12 1 0.000256948 -0.000058263 0.000157569 13 1 0.000154048 0.000224568 0.000082281 14 1 -0.001436279 0.000710545 0.000503623 15 8 -0.033303086 0.024310985 0.032051583 16 8 -0.000288313 0.004611151 0.003641355 17 16 -0.026320543 -0.022226790 0.027080845 18 1 0.001477112 -0.000598381 -0.001652902 19 1 -0.001072375 -0.001004330 0.000601702 ------------------------------------------------------------------- Cartesian Forces: Max 0.035648249 RMS 0.012113669 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= -0.0010855086 Current lowest Hessian eigenvalue = 0.0002126200 Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007734 at pt 29 Maximum DWI gradient std dev = 0.002568279 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 2.69191 # 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 -2.777353 -1.121173 -0.430426 2 6 0 -1.599116 -1.543155 0.161809 3 6 0 -0.649439 -0.595520 0.624751 4 6 0 -0.936613 0.780867 0.491762 5 6 0 -2.150525 1.196077 -0.105779 6 6 0 -3.059200 0.255788 -0.566164 7 1 0 0.896415 -2.064613 1.045591 8 1 0 -3.496978 -1.849867 -0.803363 9 1 0 -1.381315 -2.604865 0.261275 10 6 0 0.703083 -0.993953 0.990783 11 6 0 0.195857 1.705393 0.697485 12 1 0 -2.354822 2.259998 -0.220307 13 1 0 -3.987748 0.567228 -1.039934 14 1 0 0.744392 1.618787 1.642700 15 8 0 1.268559 1.267149 -0.401441 16 8 0 3.205019 -0.633486 -0.136512 17 16 0 1.883280 -0.203300 -0.530886 18 1 0 0.028346 2.751182 0.415174 19 1 0 1.130430 -0.526382 1.881357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384577 0.000000 3 C 2.432638 1.419230 0.000000 4 C 2.802947 2.439028 1.412301 0.000000 5 C 2.422387 2.806965 2.448827 1.415287 0.000000 6 C 1.412049 2.428577 2.819566 2.429051 1.386286 7 H 4.070047 2.698271 2.173708 3.429792 4.608861 8 H 1.089924 2.151164 3.423649 3.892759 3.402548 9 H 2.151444 1.088374 2.169153 3.422581 3.895327 10 C 3.761577 2.507777 1.456724 2.467309 3.760554 11 C 4.254603 3.749926 2.452349 1.476333 2.531827 12 H 3.413943 3.896290 3.431681 2.169375 1.089395 13 H 2.165006 3.406386 3.907360 3.420695 2.154874 14 H 4.920155 4.205109 2.807515 2.202849 3.408285 15 O 4.698333 4.054457 2.863795 2.428388 3.432580 16 O 6.009409 4.898592 3.929098 4.421339 5.659514 17 S 4.751220 3.795013 2.811406 3.156928 4.290753 18 H 4.856143 4.599365 3.421071 2.195257 2.727127 19 H 4.579180 3.382469 2.179856 2.812924 4.204788 6 7 8 9 10 6 C 0.000000 7 H 4.860957 0.000000 8 H 2.163722 4.771441 0.000000 9 H 3.418082 2.468822 2.485860 0.000000 10 C 4.259192 1.089355 4.646726 2.733485 0.000000 11 C 3.780683 3.850312 5.341296 4.610431 2.762203 12 H 2.152353 5.556555 4.305284 4.984629 4.626632 13 H 1.087958 5.927145 2.477735 4.306832 5.344623 14 H 4.604797 3.734580 6.000333 4.926074 2.693160 15 O 4.447413 3.651442 5.708561 4.738514 2.714891 16 O 6.341596 2.962286 6.844050 5.007896 2.767745 17 S 4.963882 2.631287 5.633170 4.129482 2.081700 18 H 4.089372 4.933847 5.923039 5.540583 3.848718 19 H 4.914789 1.766189 5.511101 3.640553 1.092872 11 12 13 14 15 11 C 0.000000 12 H 2.766929 0.000000 13 H 4.670824 2.490724 0.000000 14 H 1.096276 3.672475 5.540347 0.000000 15 O 1.596993 3.761310 5.341003 2.139372 0.000000 16 O 3.901404 6.268262 7.348045 3.780610 2.726257 17 S 2.828321 4.911803 5.943216 3.056394 1.599018 18 H 1.096099 2.514874 4.797500 1.817101 2.099367 19 H 2.693658 4.932331 5.993802 2.192654 2.906372 16 17 18 19 16 O 0.000000 17 S 1.444847 0.000000 18 H 4.674567 3.614522 0.000000 19 H 2.896064 2.547565 3.755889 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1324660 0.7137970 0.6023837 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2801293952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000035 -0.000018 -0.000118 Rot= 1.000000 -0.000005 0.000004 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.472431366024E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.74D-06 Max=7.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.90D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002276667 0.002373635 0.001021091 2 6 0.002014081 0.000944633 0.003368733 3 6 0.000225615 -0.001401498 -0.008665884 4 6 0.001862336 -0.002705567 -0.008953205 5 6 0.003920149 0.000151299 0.004040363 6 6 -0.000297195 -0.002553464 0.002252509 7 1 0.001013366 0.000414275 -0.001690860 8 1 0.000116355 -0.000053209 0.000039394 9 1 -0.000068920 0.000023286 0.000100734 10 6 0.019167704 0.008417399 -0.022767185 11 6 0.031632530 -0.010855858 -0.028305083 12 1 0.000235124 -0.000042585 0.000187792 13 1 0.000148455 0.000222816 0.000112312 14 1 -0.001267436 0.000661754 0.000243236 15 8 -0.029077779 0.022815572 0.029068115 16 8 -0.000750959 0.005277937 0.003716075 17 16 -0.026949091 -0.022258591 0.027328035 18 1 0.001245821 -0.000493228 -0.001432593 19 1 -0.000893489 -0.000938606 0.000336419 ------------------------------------------------------------------- Cartesian Forces: Max 0.031632530 RMS 0.011355223 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 = 0.000007638 at pt 29 Maximum DWI gradient std dev = 0.002595185 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 2.96109 # 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 -2.778588 -1.119925 -0.429731 2 6 0 -1.598032 -1.542720 0.163648 3 6 0 -0.648968 -0.596376 0.619684 4 6 0 -0.935277 0.779459 0.486581 5 6 0 -2.148372 1.196177 -0.103544 6 6 0 -3.059336 0.254475 -0.564787 7 1 0 0.903449 -2.061914 1.033886 8 1 0 -3.496307 -1.850200 -0.802941 9 1 0 -1.381893 -2.604820 0.262083 10 6 0 0.713666 -0.989354 0.977882 11 6 0 0.212580 1.699671 0.682267 12 1 0 -2.353318 2.259773 -0.218895 13 1 0 -3.986792 0.568730 -1.039029 14 1 0 0.736709 1.623062 1.644274 15 8 0 1.257184 1.276526 -0.389772 16 8 0 3.204583 -0.631054 -0.134889 17 16 0 1.877427 -0.208078 -0.525010 18 1 0 0.035963 2.748123 0.406232 19 1 0 1.125152 -0.532384 1.883173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387288 0.000000 3 C 2.431184 1.415718 0.000000 4 C 2.800907 2.436400 1.411599 0.000000 5 C 2.422374 2.806390 2.446328 1.411914 0.000000 6 C 1.409267 2.428155 2.817231 2.427469 1.389029 7 H 4.072703 2.698941 2.174710 3.428390 4.606791 8 H 1.089820 2.152275 3.421005 3.890610 3.403894 9 H 2.152737 1.088330 2.167696 3.420996 3.894709 10 C 3.767527 2.512595 1.462705 2.467608 3.759959 11 C 4.258373 3.749717 2.453164 1.484136 2.538721 12 H 3.412868 3.895607 3.430104 2.167917 1.089286 13 H 2.163921 3.407467 3.905108 3.418133 2.156063 14 H 4.917600 4.203028 2.809945 2.201695 3.400117 15 O 4.693828 4.050516 2.856603 2.412873 3.418508 16 O 6.010346 4.897486 3.926886 4.417489 5.656314 17 S 4.745420 3.786071 2.800673 3.147992 4.284463 18 H 4.856163 4.597839 3.420580 2.196680 2.727587 19 H 4.575359 3.375392 2.178990 2.813675 4.201301 6 7 8 9 10 6 C 0.000000 7 H 4.860563 0.000000 8 H 2.162710 4.772485 0.000000 9 H 3.416591 2.472492 2.484849 0.000000 10 C 4.261746 1.090661 4.651479 2.741071 0.000000 11 C 3.788030 3.840632 5.344461 4.609506 2.751241 12 H 2.153909 5.554545 4.305742 4.983902 4.625526 13 H 1.088043 5.927202 2.479422 4.306949 5.346948 14 H 4.600319 3.738908 5.997569 4.926857 2.696169 15 O 4.439320 3.646521 5.704630 4.738617 2.701869 16 O 6.340792 2.951036 6.843576 5.008903 2.751600 17 S 4.958544 2.610651 5.625907 4.121536 2.055095 18 H 4.091703 4.927773 5.923141 5.539413 3.841197 19 H 4.911373 1.763492 5.505427 3.634309 1.094392 11 12 13 14 15 11 C 0.000000 12 H 2.776624 0.000000 13 H 4.677244 2.490077 0.000000 14 H 1.098198 3.664023 5.533823 0.000000 15 O 1.555479 3.745891 5.331210 2.127986 0.000000 16 O 3.879703 6.265317 7.346620 3.786405 2.737916 17 S 2.805127 4.907463 5.937736 3.059430 1.614633 18 H 1.098472 2.517525 4.798030 1.813713 2.071377 19 H 2.693887 4.930982 5.990299 2.203159 2.907897 16 17 18 19 16 O 0.000000 17 S 1.446529 0.000000 18 H 4.663883 3.605181 0.000000 19 H 2.899370 2.543706 3.758911 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1425408 0.7159861 0.6031730 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5649073799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000043 -0.000012 -0.000144 Rot= 1.000000 -0.000010 -0.000002 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527576377177E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.17D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.86D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.40D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001969067 0.001905068 0.001395141 2 6 0.001698634 0.000537985 0.002960545 3 6 0.001509830 -0.001600382 -0.008814226 4 6 0.002801386 -0.002081864 -0.008918398 5 6 0.003480779 0.000183330 0.003653271 6 6 -0.000173063 -0.001938413 0.002506840 7 1 0.001024857 0.000365510 -0.001697753 8 1 0.000080251 -0.000041837 0.000085498 9 1 -0.000097816 -0.000004843 0.000135053 10 6 0.017312670 0.007502510 -0.021647217 11 6 0.025707801 -0.008755014 -0.023635671 12 1 0.000204907 -0.000026915 0.000224553 13 1 0.000132497 0.000211801 0.000153400 14 1 -0.001056154 0.000582334 0.000043054 15 8 -0.022803454 0.020132794 0.024210246 16 8 -0.001278232 0.005943448 0.003755983 17 16 -0.026836614 -0.021707273 0.026669652 18 1 0.000946442 -0.000350568 -0.001156913 19 1 -0.000685654 -0.000857671 0.000076942 ------------------------------------------------------------------- Cartesian Forces: Max 0.026836614 RMS 0.010110389 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 = 0.000007338 at pt 29 Maximum DWI gradient std dev = 0.002959132 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 = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 3.23019 # 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 -2.779806 -1.118783 -0.428644 2 6 0 -1.596967 -1.542486 0.165493 3 6 0 -0.647572 -0.597462 0.613641 4 6 0 -0.933136 0.778175 0.480588 5 6 0 -2.146164 1.196303 -0.101229 6 6 0 -3.059408 0.253363 -0.563000 7 1 0 0.911584 -2.059234 1.020330 8 1 0 -3.495856 -1.850473 -0.801999 9 1 0 -1.382779 -2.604987 0.263342 10 6 0 0.724691 -0.984690 0.963680 11 6 0 0.227733 1.694657 0.668049 12 1 0 -2.351821 2.259630 -0.216908 13 1 0 -3.985846 0.570369 -1.037579 14 1 0 0.729397 1.627388 1.644758 15 8 0 1.247422 1.285952 -0.378903 16 8 0 3.203794 -0.627850 -0.132955 17 16 0 1.870661 -0.213501 -0.518386 18 1 0 0.042312 2.745773 0.398111 19 1 0 1.120661 -0.538780 1.883337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389832 0.000000 3 C 2.429929 1.412535 0.000000 4 C 2.799168 2.434219 1.411251 0.000000 5 C 2.422463 2.806015 2.444261 1.408821 0.000000 6 C 1.406775 2.427861 2.815198 2.426011 1.391539 7 H 4.075577 2.700111 2.175578 3.427128 4.605023 8 H 1.089721 2.153295 3.418595 3.888747 3.405230 9 H 2.153911 1.088282 2.166424 3.419818 3.894287 10 C 3.773333 2.517604 1.468188 2.467684 3.759331 11 C 4.261863 3.749825 2.454166 1.490872 2.544707 12 H 3.411990 3.895140 3.428885 2.166535 1.089193 13 H 2.163001 3.408561 3.903131 3.415707 2.157076 14 H 4.914770 4.200987 2.812331 2.200107 3.391631 15 O 4.690820 4.048083 2.850157 2.398207 3.406107 16 O 6.010983 4.896216 3.923180 4.412203 5.652485 17 S 4.738610 3.776021 2.787545 3.137300 4.277434 18 H 4.856200 4.596794 3.420470 2.197668 2.727568 19 H 4.571138 3.368073 2.177664 2.814278 4.197756 6 7 8 9 10 6 C 0.000000 7 H 4.860433 0.000000 8 H 2.161883 4.773886 0.000000 9 H 3.415273 2.476888 2.483815 0.000000 10 C 4.264144 1.092146 4.656202 2.749047 0.000000 11 C 3.794483 3.831900 5.347346 4.609173 2.741034 12 H 2.155357 5.552761 4.306285 4.983390 4.624319 13 H 1.088121 5.927447 2.481142 4.307115 5.349057 14 H 4.595343 3.743566 5.994573 4.927737 2.699415 15 O 4.432710 3.641554 5.702180 4.740236 2.689162 16 O 6.339493 2.938222 6.843079 5.010266 2.734208 17 S 4.952325 2.587316 5.617794 4.112806 2.025956 18 H 4.093471 4.922488 5.923207 5.538924 3.834301 19 H 4.907650 1.760760 5.499436 3.627782 1.096083 11 12 13 14 15 11 C 0.000000 12 H 2.785039 0.000000 13 H 4.682675 2.489405 0.000000 14 H 1.100070 3.655057 5.526820 0.000000 15 O 1.517535 3.732137 5.322876 2.116632 0.000000 16 O 3.859091 6.261745 7.344726 3.790646 2.747821 17 S 2.783506 4.902715 5.931500 3.061135 1.629798 18 H 1.100951 2.519218 4.797880 1.810249 2.046245 19 H 2.694900 4.929529 5.986516 2.214111 2.909200 16 17 18 19 16 O 0.000000 17 S 1.448270 0.000000 18 H 4.653851 3.597239 0.000000 19 H 2.900483 2.537041 3.762581 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1528117 0.7183518 0.6039964 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8603368224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000047 -0.000007 -0.000163 Rot= 1.000000 -0.000020 -0.000011 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574360700959E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.79D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001591573 0.001418736 0.001796388 2 6 0.001401441 0.000138690 0.002429905 3 6 0.002637116 -0.001611577 -0.008864589 4 6 0.003472544 -0.001632704 -0.008612772 5 6 0.002971056 0.000175153 0.003117724 6 6 -0.000046033 -0.001295138 0.002723764 7 1 0.000971951 0.000284645 -0.001624896 8 1 0.000033110 -0.000024832 0.000147984 9 1 -0.000118524 -0.000029776 0.000174625 10 6 0.014909721 0.006181829 -0.019759982 11 6 0.018407460 -0.005823085 -0.017524584 12 1 0.000166681 -0.000012605 0.000266017 13 1 0.000104129 0.000190179 0.000205771 14 1 -0.000829036 0.000484476 -0.000068860 15 8 -0.014980860 0.016531032 0.017906187 16 8 -0.001816978 0.006571613 0.003793176 17 16 -0.025826252 -0.020587044 0.024886942 18 1 0.000606244 -0.000185425 -0.000845788 19 1 -0.000472198 -0.000774167 -0.000147013 ------------------------------------------------------------------- Cartesian Forces: Max 0.025826252 RMS 0.008530030 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006463 at pt 29 Maximum DWI gradient std dev = 0.003689373 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 = 0.26889 NET REACTION COORDINATE UP TO THIS POINT = 3.49908 # 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 -2.780993 -1.117763 -0.426935 2 6 0 -1.595866 -1.542518 0.167296 3 6 0 -0.644972 -0.598767 0.606086 4 6 0 -0.930022 0.776899 0.473478 5 6 0 -2.143863 1.196437 -0.098848 6 6 0 -3.059400 0.252506 -0.560601 7 1 0 0.920820 -2.056844 1.004559 8 1 0 -3.495825 -1.850621 -0.800080 9 1 0 -1.384033 -2.605422 0.265323 10 6 0 0.736214 -0.980166 0.947871 11 6 0 0.240252 1.691082 0.655769 12 1 0 -2.350376 2.259581 -0.213996 13 1 0 -3.985026 0.572141 -1.035170 14 1 0 0.722436 1.631798 1.644557 15 8 0 1.240438 1.295282 -0.369542 16 8 0 3.202479 -0.623459 -0.130497 17 16 0 1.862676 -0.219837 -0.510878 18 1 0 0.046786 2.744531 0.391150 19 1 0 1.117121 -0.545966 1.881618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392140 0.000000 3 C 2.428801 1.409753 0.000000 4 C 2.797603 2.432446 1.411132 0.000000 5 C 2.422622 2.805888 2.442614 1.406051 0.000000 6 C 1.404641 2.427731 2.813412 2.424574 1.393710 7 H 4.078537 2.701712 2.176344 3.426042 4.603654 8 H 1.089634 2.154203 3.416403 3.887050 3.406477 9 H 2.154959 1.088231 2.165409 3.418999 3.894110 10 C 3.778858 2.522723 1.473077 2.467523 3.758732 11 C 4.264948 3.750481 2.455503 1.496162 2.549143 12 H 3.411338 3.894949 3.427986 2.165265 1.089120 13 H 2.162273 3.409662 3.901373 3.413356 2.157852 14 H 4.911739 4.199179 2.814896 2.198384 3.382997 15 O 4.690201 4.047953 2.845002 2.385434 3.396548 16 O 6.011168 4.894636 3.917402 4.404923 5.647689 17 S 4.730431 3.764428 2.771190 3.124356 4.269421 18 H 4.856225 4.596435 3.420872 2.198297 2.726837 19 H 4.566362 3.360403 2.175946 2.814893 4.194310 6 7 8 9 10 6 C 0.000000 7 H 4.860553 0.000000 8 H 2.161240 4.775563 0.000000 9 H 3.414200 2.481885 2.482836 0.000000 10 C 4.266340 1.093860 4.660813 2.757313 0.000000 11 C 3.799574 3.825151 5.349900 4.609848 2.732557 12 H 2.156664 5.551318 4.306891 4.983154 4.623087 13 H 1.088194 5.927848 2.482812 4.307361 5.350908 14 H 4.589929 3.749005 5.991428 4.928847 2.703316 15 O 4.428599 3.636902 5.702127 4.744090 2.677215 16 O 6.337462 2.923852 6.842627 5.012079 2.715249 17 S 4.944938 2.560906 5.608621 4.103002 1.993732 18 H 4.094437 4.918680 5.923221 5.539411 3.828658 19 H 4.903603 1.757987 5.492986 3.620710 1.097954 11 12 13 14 15 11 C 0.000000 12 H 2.791243 0.000000 13 H 4.686607 2.488748 0.000000 14 H 1.101688 3.645614 5.519421 0.000000 15 O 1.486032 3.721292 5.317092 2.106694 0.000000 16 O 3.840586 6.257243 7.342215 3.793101 2.754689 17 S 2.764947 4.897495 5.924334 3.061796 1.644001 18 H 1.103271 2.519477 4.796789 1.807126 2.025779 19 H 2.697404 4.928106 5.982451 2.225900 2.910862 16 17 18 19 16 O 0.000000 17 S 1.450059 0.000000 18 H 4.644768 3.591460 0.000000 19 H 2.898849 2.527103 3.767557 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1630713 0.7209297 0.6048520 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1564226824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 -0.000023 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611756810003E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=8.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.64D-05 Max=5.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.56D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.10D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001188138 0.000960563 0.002195174 2 6 0.001167988 -0.000209720 0.001787269 3 6 0.003446332 -0.001466415 -0.008768203 4 6 0.003785276 -0.001317990 -0.008001779 5 6 0.002413840 0.000130378 0.002459106 6 6 0.000049936 -0.000709659 0.002872517 7 1 0.000838036 0.000166979 -0.001456699 8 1 -0.000023893 -0.000004760 0.000228618 9 1 -0.000125673 -0.000048290 0.000211873 10 6 0.011965826 0.004423421 -0.016971031 11 6 0.010943997 -0.002585886 -0.011055219 12 1 0.000121380 -0.000001313 0.000305531 13 1 0.000061209 0.000156587 0.000267789 14 1 -0.000614822 0.000384819 -0.000091644 15 8 -0.006830065 0.012577349 0.011287674 16 8 -0.002286712 0.007104418 0.003857276 17 16 -0.023719641 -0.018831700 0.021711252 18 1 0.000278378 -0.000028957 -0.000539305 19 1 -0.000283256 -0.000699825 -0.000300198 ------------------------------------------------------------------- Cartesian Forces: Max 0.023719641 RMS 0.006881261 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 = 0.000004928 at pt 33 Maximum DWI gradient std dev = 0.004426213 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 = 0.26844 NET REACTION COORDINATE UP TO THIS POINT = 3.76752 # 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 -2.782111 -1.116910 -0.424304 2 6 0 -1.594651 -1.542899 0.168871 3 6 0 -0.640963 -0.600238 0.596532 4 6 0 -0.925838 0.775565 0.465094 5 6 0 -2.141501 1.196551 -0.096530 6 6 0 -3.059326 0.251960 -0.557378 7 1 0 0.930444 -2.055439 0.986963 8 1 0 -3.496577 -1.850555 -0.796422 9 1 0 -1.385636 -2.606179 0.268282 10 6 0 0.747665 -0.976463 0.930947 11 6 0 0.248949 1.689787 0.646480 12 1 0 -2.349126 2.259638 -0.209792 13 1 0 -3.984619 0.573921 -1.031189 14 1 0 0.715851 1.636322 1.644159 15 8 0 1.237661 1.304229 -0.362444 16 8 0 3.200456 -0.617385 -0.127236 17 16 0 1.853433 -0.227182 -0.502766 18 1 0 0.048752 2.744804 0.385766 19 1 0 1.114629 -0.554421 1.878063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394054 0.000000 3 C 2.427668 1.407489 0.000000 4 C 2.796112 2.431118 1.411122 0.000000 5 C 2.422792 2.806078 2.441394 1.403740 0.000000 6 C 1.402983 2.427804 2.811802 2.423093 1.395362 7 H 4.081125 2.703345 2.177008 3.425305 4.602852 8 H 1.089573 2.154940 3.414403 3.885438 3.407483 9 H 2.155862 1.088179 2.164737 3.418529 3.894249 10 C 3.783616 2.527460 1.477046 2.467232 3.758321 11 C 4.267488 3.751964 2.457367 1.499609 2.551391 12 H 3.410948 3.895113 3.427371 2.164183 1.089077 13 H 2.161768 3.410721 3.899764 3.411109 2.158319 14 H 4.908622 4.197898 2.817919 2.196871 3.374590 15 O 4.693006 4.050978 2.841805 2.375928 3.391318 16 O 6.010731 4.892576 3.909045 4.395164 5.641614 17 S 4.720809 3.751198 2.751297 3.109116 4.260463 18 H 4.856216 4.596979 3.421905 2.198641 2.725235 19 H 4.560907 3.352406 2.174057 2.815821 4.191337 6 7 8 9 10 6 C 0.000000 7 H 4.860796 0.000000 8 H 2.160764 4.777129 0.000000 9 H 3.413489 2.486773 2.482063 0.000000 10 C 4.268174 1.095781 4.664915 2.765153 0.000000 11 C 3.802802 3.821921 5.352098 4.611965 2.727366 12 H 2.157770 5.550467 4.307489 4.983276 4.622093 13 H 1.088266 5.928264 2.484226 4.307711 5.352399 14 H 4.584232 3.755936 5.988264 4.930325 2.708566 15 O 4.428246 3.633546 5.705612 4.750873 2.667304 16 O 6.334481 2.909019 6.842424 5.014376 2.695343 17 S 4.936371 2.532533 5.598587 4.092152 1.959510 18 H 4.094379 4.917433 5.923196 5.541145 3.825379 19 H 4.899339 1.755289 5.485987 3.612814 1.099914 11 12 13 14 15 11 C 0.000000 12 H 2.794266 0.000000 13 H 4.688585 2.488207 0.000000 14 H 1.102823 3.635896 5.511860 0.000000 15 O 1.464286 3.714989 5.315334 2.099768 0.000000 16 O 3.825320 6.251554 7.339049 3.793455 2.756899 17 S 2.751346 4.891994 5.916405 3.062030 1.656529 18 H 1.105039 2.517914 4.794641 1.804801 2.012108 19 H 2.702345 4.927034 5.978230 2.238993 2.913690 16 17 18 19 16 O 0.000000 17 S 1.451810 0.000000 18 H 4.636887 3.588741 0.000000 19 H 2.894108 2.514212 3.774643 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1726655 0.7236811 0.6057046 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4309277032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000014 -0.000009 -0.000133 Rot= 1.000000 -0.000053 -0.000039 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640589618516E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.40D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.58D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000845119 0.000581029 0.002526682 2 6 0.001027398 -0.000456277 0.001071596 3 6 0.003733215 -0.001222020 -0.008406554 4 6 0.003725909 -0.001053431 -0.007124366 5 6 0.001874350 0.000069304 0.001754541 6 6 0.000067600 -0.000289601 0.002922490 7 1 0.000622669 0.000020099 -0.001194800 8 1 -0.000085345 0.000012563 0.000321334 9 1 -0.000114502 -0.000056918 0.000230434 10 6 0.008631022 0.002305987 -0.013306026 11 6 0.005191140 0.000013499 -0.005975754 12 1 0.000074126 0.000004559 0.000327804 13 1 0.000005581 0.000113052 0.000332678 14 1 -0.000443004 0.000303701 -0.000063472 15 8 -0.000311501 0.009130528 0.006171502 16 8 -0.002576957 0.007461653 0.003953008 17 16 -0.020461426 -0.016372997 0.017109242 18 1 0.000041447 0.000077444 -0.000304780 19 1 -0.000156601 -0.000642175 -0.000345561 ------------------------------------------------------------------- Cartesian Forces: Max 0.020461426 RMS 0.005426689 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002997 at pt 33 Maximum DWI gradient std dev = 0.004160949 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26803 NET REACTION COORDINATE UP TO THIS POINT = 4.03556 # 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 -2.783186 -1.116275 -0.420521 2 6 0 -1.593240 -1.543665 0.169874 3 6 0 -0.635786 -0.601775 0.584964 4 6 0 -0.920704 0.774226 0.455583 5 6 0 -2.139145 1.196622 -0.094501 6 6 0 -3.059286 0.251693 -0.553198 7 1 0 0.938749 -2.056098 0.969176 8 1 0 -3.498574 -1.850249 -0.790133 9 1 0 -1.387372 -2.607239 0.272119 10 6 0 0.757689 -0.974769 0.914642 11 6 0 0.253911 1.690921 0.640096 12 1 0 -2.348257 2.259770 -0.204259 13 1 0 -3.985075 0.575460 -1.024970 14 1 0 0.709598 1.641054 1.643837 15 8 0 1.239610 1.312643 -0.357427 16 8 0 3.197671 -0.609251 -0.122907 17 16 0 1.843440 -0.235212 -0.494989 18 1 0 0.048403 2.746557 0.381722 19 1 0 1.112769 -0.564587 1.873544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395421 0.000000 3 C 2.426322 1.405766 0.000000 4 C 2.794708 2.430340 1.411133 0.000000 5 C 2.422926 2.806614 2.440490 1.402001 0.000000 6 C 1.401846 2.428052 2.810192 2.421613 1.396407 7 H 4.082564 2.704153 2.177575 3.425212 4.602719 8 H 1.089546 2.155435 3.412497 3.883952 3.408133 9 H 2.156622 1.088129 2.164404 3.418442 3.894731 10 C 3.786882 2.530847 1.479724 2.467128 3.758318 11 C 4.269569 3.754414 2.459889 1.501365 2.551604 12 H 3.410809 3.895658 3.426933 2.163363 1.089064 13 H 2.161449 3.411630 3.898142 3.409093 2.158489 14 H 4.905505 4.197389 2.821622 2.195729 3.366701 15 O 4.699629 4.057287 2.840810 2.370197 3.390955 16 O 6.009684 4.889957 3.898272 4.382884 5.634145 17 S 4.710360 3.736959 2.728961 3.092418 4.251062 18 H 4.856229 4.598464 3.423557 2.198798 2.722949 19 H 4.554729 3.344185 2.172386 2.817454 4.189272 6 7 8 9 10 6 C 0.000000 7 H 4.860845 0.000000 8 H 2.160387 4.777800 0.000000 9 H 3.413201 2.490078 2.481650 0.000000 10 C 4.269433 1.097738 4.667814 2.771115 0.000000 11 C 3.804288 3.823277 5.354118 4.615561 2.726733 12 H 2.158633 5.550503 4.307985 4.983776 4.621805 13 H 1.088337 5.928386 2.485135 4.308140 5.353421 14 H 4.578403 3.765184 5.985158 4.932230 2.715985 15 O 4.432206 3.633016 5.713274 4.760550 2.661327 16 O 6.330552 2.896332 6.842876 5.017033 2.676495 17 S 4.927189 2.505568 5.588611 4.080823 1.926878 18 H 4.093428 4.919686 5.923251 5.544059 3.825618 19 H 4.895042 1.752931 5.478374 3.603845 1.101737 11 12 13 14 15 11 C 0.000000 12 H 2.794245 0.000000 13 H 4.688891 2.487899 0.000000 14 H 1.103464 3.626120 5.504360 0.000000 15 O 1.452497 3.713933 5.318495 2.096145 0.000000 16 O 3.812963 6.244615 7.335468 3.791539 2.753666 17 S 2.743175 4.886695 5.908440 3.062769 1.667151 18 H 1.106055 2.514819 4.791804 1.803399 2.005349 19 H 2.710415 4.926760 5.974036 2.253922 2.918443 16 17 18 19 16 O 0.000000 17 S 1.453372 0.000000 18 H 4.629685 3.589113 0.000000 19 H 2.886976 2.500463 3.784452 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1807376 0.7264688 0.6064878 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6604947510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000044 -0.000033 -0.000058 Rot= 1.000000 -0.000065 -0.000055 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662793222165E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=5.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.35D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000669720 0.000303910 0.002706547 2 6 0.000936566 -0.000576456 0.000364954 3 6 0.003404661 -0.000961199 -0.007639177 4 6 0.003398608 -0.000780551 -0.006147393 5 6 0.001445445 0.000019736 0.001117437 6 6 -0.000020165 -0.000088803 0.002881007 7 1 0.000366454 -0.000122541 -0.000884102 8 1 -0.000140921 0.000021493 0.000405380 9 1 -0.000086540 -0.000055085 0.000210747 10 6 0.005341090 0.000167831 -0.009260092 11 6 0.002192019 0.001306454 -0.003278237 12 1 0.000036223 0.000003459 0.000314346 13 1 -0.000052236 0.000069072 0.000389246 14 1 -0.000328351 0.000250726 -0.000039558 15 8 0.003384117 0.006685070 0.003572933 16 8 -0.002609746 0.007588252 0.004023453 17 16 -0.016425737 -0.013351821 0.011739609 18 1 -0.000059353 0.000117513 -0.000192204 19 1 -0.000112413 -0.000597059 -0.000284894 ------------------------------------------------------------------- Cartesian Forces: Max 0.016425737 RMS 0.004210954 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 = 0.000001735 at pt 33 Maximum DWI gradient std dev = 0.003467818 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26814 NET REACTION COORDINATE UP TO THIS POINT = 4.30370 # 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 -2.784456 -1.115885 -0.415503 2 6 0 -1.591641 -1.544784 0.169938 3 6 0 -0.630162 -0.603319 0.571924 4 6 0 -0.914827 0.772997 0.445100 5 6 0 -2.136771 1.196642 -0.092955 6 6 0 -3.059490 0.251558 -0.547942 7 1 0 0.943950 -2.059701 0.953041 8 1 0 -3.502257 -1.849786 -0.780566 9 1 0 -1.388905 -2.608529 0.276115 10 6 0 0.764954 -0.976161 0.900876 11 6 0 0.256811 1.693649 0.635119 12 1 0 -2.347777 2.259903 -0.197927 13 1 0 -3.986852 0.576594 -1.015905 14 1 0 0.703414 1.646197 1.643456 15 8 0 1.245585 1.320649 -0.353197 16 8 0 3.194240 -0.598769 -0.117308 17 16 0 1.833450 -0.243366 -0.488640 18 1 0 0.047002 2.749193 0.377725 19 1 0 1.110515 -0.576811 1.869456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396246 0.000000 3 C 2.424607 1.404418 0.000000 4 C 2.793570 2.430206 1.411157 0.000000 5 C 2.423080 2.807437 2.439630 1.400760 0.000000 6 C 1.401102 2.428329 2.808300 2.420251 1.396999 7 H 4.082244 2.703259 2.178101 3.425964 4.603121 8 H 1.089550 2.155676 3.410548 3.882788 3.408531 9 H 2.157287 1.088085 2.164269 3.418776 3.895491 10 C 3.788231 2.532024 1.481070 2.467579 3.758827 11 C 4.271604 3.757741 2.463083 1.502146 2.550753 12 H 3.410861 3.896500 3.426501 2.162804 1.089066 13 H 2.161186 3.412258 3.896250 3.407411 2.158494 14 H 4.902413 4.197725 2.826116 2.194820 3.359148 15 O 4.709758 4.066231 2.841819 2.367400 3.394620 16 O 6.008422 4.886932 3.886015 4.368349 5.625280 17 S 4.700181 3.722723 2.706242 3.075368 4.241798 18 H 4.856459 4.600714 3.425727 2.198864 2.720445 19 H 4.547795 3.335713 2.171233 2.820068 4.188205 6 7 8 9 10 6 C 0.000000 7 H 4.860288 0.000000 8 H 2.160047 4.776842 0.000000 9 H 3.413214 2.490312 2.481638 0.000000 10 C 4.269982 1.099463 4.669000 2.773817 0.000000 11 C 3.804880 3.828951 5.356369 4.620173 2.730700 12 H 2.159281 5.551501 4.308345 4.984555 4.622615 13 H 1.088410 5.927867 2.485465 4.308556 5.353948 14 H 4.572384 3.777328 5.982094 4.934583 2.726164 15 O 4.440108 3.636483 5.725060 4.772318 2.660647 16 O 6.325950 2.888559 6.844562 5.019874 2.660930 17 S 4.918265 2.483692 5.579926 4.069695 1.899849 18 H 4.092106 4.925542 5.923638 5.547733 3.829804 19 H 4.890701 1.751149 5.469986 3.593566 1.103196 11 12 13 14 15 11 C 0.000000 12 H 2.792577 0.000000 13 H 4.688536 2.487807 0.000000 14 H 1.103834 3.616226 5.496803 0.000000 15 O 1.446919 3.717333 5.326462 2.094410 0.000000 16 O 3.801291 6.236381 7.331919 3.787396 2.745371 17 S 2.738732 4.881959 5.901378 3.064842 1.676327 18 H 1.106546 2.511125 4.788984 1.802651 2.002895 19 H 2.721652 4.927556 5.969825 2.271249 2.925541 16 17 18 19 16 O 0.000000 17 S 1.454630 0.000000 18 H 4.621581 3.591294 0.000000 19 H 2.879170 2.488863 3.797186 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1869375 0.7291323 0.6071362 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8371291598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000126 -0.000079 0.000036 Rot= 1.000000 -0.000063 -0.000070 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680040858171E-01 A.U. after 16 cycles NFock= 15 Conv=0.10D-07 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=5.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.03D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.86D-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 -0.000707182 0.000110598 0.002692428 2 6 0.000783971 -0.000596256 -0.000240951 3 6 0.002631343 -0.000758874 -0.006445687 4 6 0.002942864 -0.000532602 -0.005227360 5 6 0.001155373 -0.000013618 0.000597577 6 6 -0.000195763 -0.000041304 0.002794933 7 1 0.000136772 -0.000219009 -0.000596285 8 1 -0.000181843 0.000023626 0.000454196 9 1 -0.000052514 -0.000047724 0.000147552 10 6 0.002633718 -0.001493382 -0.005672674 11 6 0.001179223 0.001508207 -0.002288797 12 1 0.000018221 -0.000002343 0.000258806 13 1 -0.000099265 0.000037110 0.000428978 14 1 -0.000258290 0.000213834 -0.000038319 15 8 0.004893983 0.004957789 0.002731141 16 8 -0.002398860 0.007480539 0.003971843 17 16 -0.012300139 -0.010186761 0.006791218 18 1 -0.000057728 0.000108353 -0.000178277 19 1 -0.000123883 -0.000548183 -0.000180322 ------------------------------------------------------------------- Cartesian Forces: Max 0.012300139 RMS 0.003217340 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 = 0.000000999 at pt 33 Maximum DWI gradient std dev = 0.003495435 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 = 0.26819 NET REACTION COORDINATE UP TO THIS POINT = 4.57189 # 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 -2.786369 -1.115753 -0.409393 2 6 0 -1.590117 -1.546182 0.168816 3 6 0 -0.625030 -0.604916 0.558525 4 6 0 -0.908496 0.771916 0.433860 5 6 0 -2.134319 1.196598 -0.092083 6 6 0 -3.060230 0.251430 -0.541505 7 1 0 0.945225 -2.066248 0.939614 8 1 0 -3.507921 -1.849256 -0.767856 9 1 0 -1.390000 -2.609980 0.278991 10 6 0 0.768848 -0.980842 0.890624 11 6 0 0.259247 1.696833 0.630177 12 1 0 -2.347368 2.259949 -0.191941 13 1 0 -3.990260 0.577416 -1.003654 14 1 0 0.697114 1.651704 1.642759 15 8 0 1.254686 1.328099 -0.348646 16 8 0 3.190466 -0.585889 -0.110457 17 16 0 1.824217 -0.251037 -0.484374 18 1 0 0.045968 2.751886 0.372370 19 1 0 1.107063 -0.590848 1.866678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396643 0.000000 3 C 2.422644 1.403299 0.000000 4 C 2.792987 2.430726 1.411227 0.000000 5 C 2.423391 2.808392 2.438585 1.399861 0.000000 6 C 1.400587 2.428414 2.805993 2.419132 1.397367 7 H 4.080202 2.700473 2.178628 3.427425 4.603711 8 H 1.089569 2.155732 3.408626 3.882225 3.408912 9 H 2.157877 1.088050 2.164162 3.419510 3.896375 10 C 3.787850 2.530875 1.481386 2.468659 3.759698 11 C 4.274006 3.761668 2.466806 1.502543 2.549716 12 H 3.411066 3.897461 3.425945 2.162457 1.089072 13 H 2.160862 3.412483 3.893981 3.406104 2.158441 14 H 4.899469 4.198858 2.831248 2.193957 3.351687 15 O 4.722947 4.077028 2.844791 2.366645 3.401245 16 O 6.007717 4.884068 3.873745 4.352172 5.615241 17 S 4.691573 3.709680 2.685456 3.058971 4.233148 18 H 4.857151 4.603433 3.428267 2.198878 2.718140 19 H 4.540356 3.327187 2.170623 2.823574 4.187870 6 7 8 9 10 6 C 0.000000 7 H 4.858910 0.000000 8 H 2.159755 4.774206 0.000000 9 H 3.413290 2.487034 2.481971 0.000000 10 C 4.269815 1.100734 4.668560 2.772869 0.000000 11 C 3.805385 3.837590 5.359179 4.625147 2.738151 12 H 2.159749 5.553158 4.308611 4.985432 4.624443 13 H 1.088488 5.926573 2.485355 4.308831 5.354023 14 H 4.566116 3.791984 5.979139 4.937393 2.738823 15 O 4.451394 3.643758 5.740535 4.785055 2.665152 16 O 6.321242 2.887078 6.848113 5.022875 2.649978 17 S 4.910555 2.468878 5.573720 4.059374 1.880701 18 H 4.090955 4.934050 5.924589 5.551606 3.837239 19 H 4.886216 1.749985 5.460992 3.582312 1.104159 11 12 13 14 15 11 C 0.000000 12 H 2.790595 0.000000 13 H 4.688370 2.487748 0.000000 14 H 1.104122 3.606238 5.488996 0.000000 15 O 1.443938 3.723935 5.338728 2.093155 0.000000 16 O 3.788324 6.226800 7.328977 3.781189 2.732641 17 S 2.735974 4.877775 5.896111 3.068465 1.684179 18 H 1.106838 2.507689 4.786742 1.802298 2.002008 19 H 2.735180 4.929305 5.965429 2.290685 2.934588 16 17 18 19 16 O 0.000000 17 S 1.455533 0.000000 18 H 4.611045 3.593568 0.000000 19 H 2.872221 2.481376 3.812184 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1915937 0.7314696 0.6075787 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9619182575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 -0.000132 0.000111 Rot= 1.000000 -0.000049 -0.000080 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693661949246E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.59D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.65D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000902429 -0.000011012 0.002515679 2 6 0.000505640 -0.000559807 -0.000663401 3 6 0.001744527 -0.000648864 -0.005043363 4 6 0.002447384 -0.000382197 -0.004405711 5 6 0.000961213 -0.000047940 0.000182215 6 6 -0.000420656 -0.000035522 0.002694214 7 1 -0.000014419 -0.000250299 -0.000387980 8 1 -0.000204456 0.000025512 0.000454437 9 1 -0.000027600 -0.000041993 0.000060141 10 6 0.000862370 -0.002331499 -0.003228228 11 6 0.000964716 0.001184606 -0.001978744 12 1 0.000021773 -0.000007756 0.000173588 13 1 -0.000128972 0.000023232 0.000448399 14 1 -0.000212137 0.000177008 -0.000048235 15 8 0.005292592 0.003568219 0.002501271 16 8 -0.002012931 0.007149769 0.003748390 17 16 -0.008718760 -0.007405107 0.003274832 18 1 -0.000017381 0.000074434 -0.000199591 19 1 -0.000140473 -0.000480784 -0.000097911 ------------------------------------------------------------------- Cartesian Forces: Max 0.008718760 RMS 0.002487674 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 = 0.000000438 at pt 33 Maximum DWI gradient std dev = 0.003273601 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 = 0.26822 NET REACTION COORDINATE UP TO THIS POINT = 4.84012 # 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 -2.789365 -1.115823 -0.402536 2 6 0 -1.589151 -1.547753 0.166567 3 6 0 -0.621096 -0.606685 0.545978 4 6 0 -0.902134 0.770853 0.422295 5 6 0 -2.131791 1.196444 -0.092059 6 6 0 -3.061800 0.251319 -0.533927 7 1 0 0.943238 -2.074666 0.928670 8 1 0 -3.515530 -1.848632 -0.753060 9 1 0 -1.390796 -2.611562 0.279596 10 6 0 0.769841 -0.987824 0.883330 11 6 0 0.261917 1.699566 0.624727 12 1 0 -2.346481 2.259862 -0.187667 13 1 0 -3.995355 0.578260 -0.988425 14 1 0 0.690737 1.657136 1.641601 15 8 0 1.266054 1.334526 -0.343465 16 8 0 3.186818 -0.571030 -0.102684 17 16 0 1.816320 -0.257811 -0.482041 18 1 0 0.046058 2.753921 0.365126 19 1 0 1.102507 -0.605643 1.864969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396766 0.000000 3 C 2.420804 1.402389 0.000000 4 C 2.793122 2.431733 1.411344 0.000000 5 C 2.423918 2.809264 2.437328 1.399194 0.000000 6 C 1.400201 2.428178 2.803463 2.418353 1.397650 7 H 4.077231 2.696560 2.179119 3.429109 4.604113 8 H 1.089583 2.155730 3.407004 3.882395 3.409420 9 H 2.158364 1.088030 2.164007 3.420509 3.897193 10 C 3.786526 2.528264 1.481141 2.470020 3.760569 11 C 4.276915 3.765826 2.470770 1.502831 2.548872 12 H 3.411387 3.898328 3.425242 2.162253 1.089077 13 H 2.160461 3.412294 3.891544 3.405178 2.158355 14 H 4.896826 4.200587 2.836579 2.193044 3.344320 15 O 4.738578 4.088993 2.849692 2.367521 3.409930 16 O 6.008450 4.882251 3.862932 4.335410 5.604612 17 S 4.685599 3.698902 2.668245 3.044005 4.225461 18 H 4.858379 4.606272 3.430958 2.198840 2.716206 19 H 4.533049 3.319212 2.170379 2.827479 4.187859 6 7 8 9 10 6 C 0.000000 7 H 4.856926 0.000000 8 H 2.159556 4.770735 0.000000 9 H 3.413234 2.481384 2.482526 0.000000 10 C 4.269141 1.101521 4.667244 2.769363 0.000000 11 C 3.806178 3.847260 5.362565 4.629945 2.747167 12 H 2.160051 5.554871 4.308835 4.986225 4.626657 13 H 1.088569 5.924776 2.485042 4.308894 5.353800 14 H 4.559690 3.807673 5.976410 4.940608 2.752643 15 O 4.465415 3.653099 5.758802 4.797777 2.672931 16 O 6.317235 2.891067 6.853957 5.026377 2.643430 17 S 4.904892 2.460354 5.570708 4.050411 1.868763 18 H 4.090244 4.943457 5.926106 5.555202 3.846173 19 H 4.881654 1.749301 5.452097 3.571229 1.104692 11 12 13 14 15 11 C 0.000000 12 H 2.788844 0.000000 13 H 4.688704 2.487526 0.000000 14 H 1.104409 3.596413 5.480918 0.000000 15 O 1.441853 3.732416 5.354469 2.091782 0.000000 16 O 3.773563 6.215993 7.327279 3.773284 2.716331 17 S 2.733574 4.873832 5.893301 3.073079 1.690424 18 H 1.107092 2.504779 4.785250 1.802203 2.001293 19 H 2.749324 4.931526 5.960846 2.310761 2.944178 16 17 18 19 16 O 0.000000 17 S 1.456119 0.000000 18 H 4.597664 3.594725 0.000000 19 H 2.866567 2.477694 3.827830 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1956403 0.7332803 0.6077499 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0425831065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000279 -0.000172 0.000134 Rot= 1.000000 -0.000034 -0.000085 0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704756018837E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.77D-05 Max=5.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=6.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001138639 -0.000055405 0.002264520 2 6 0.000153603 -0.000499522 -0.000867924 3 6 0.001009242 -0.000613209 -0.003776447 4 6 0.001963076 -0.000343242 -0.003676021 5 6 0.000807996 -0.000090045 -0.000135757 6 6 -0.000649247 -0.000004414 0.002570238 7 1 -0.000081851 -0.000233137 -0.000267985 8 1 -0.000211388 0.000029803 0.000418021 9 1 -0.000020988 -0.000039919 -0.000018528 10 6 -0.000029602 -0.002432415 -0.001964687 11 6 0.000905655 0.000741957 -0.001819814 12 1 0.000037554 -0.000009477 0.000083504 13 1 -0.000142494 0.000023741 0.000447326 14 1 -0.000178060 0.000137144 -0.000059128 15 8 0.005146603 0.002431750 0.002322966 16 8 -0.001533480 0.006622890 0.003397891 17 16 -0.005918715 -0.005303339 0.001353517 18 1 0.000018403 0.000036281 -0.000212542 19 1 -0.000137669 -0.000399442 -0.000059151 ------------------------------------------------------------------- Cartesian Forces: Max 0.006622890 RMS 0.001983154 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000157 at pt 33 Maximum DWI gradient std dev = 0.003184311 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 = 0.26853 NET REACTION COORDINATE UP TO THIS POINT = 5.10865 # 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 -2.793698 -1.115938 -0.395187 2 6 0 -1.589167 -1.549411 0.163518 3 6 0 -0.618523 -0.608760 0.534728 4 6 0 -0.896104 0.769592 0.410775 5 6 0 -2.129257 1.196141 -0.092935 6 6 0 -3.064411 0.251353 -0.525341 7 1 0 0.939414 -2.083686 0.919095 8 1 0 -3.524871 -1.847777 -0.737228 9 1 0 -1.391809 -2.613282 0.277691 10 6 0 0.769007 -0.995767 0.877550 11 6 0 0.264850 1.701394 0.618734 12 1 0 -2.344692 2.259656 -0.185910 13 1 0 -4.002014 0.579498 -0.970740 14 1 0 0.684324 1.662033 1.639950 15 8 0 1.278838 1.339653 -0.337811 16 8 0 3.183756 -0.554794 -0.094342 17 16 0 1.810028 -0.263634 -0.480958 18 1 0 0.047239 2.754943 0.356276 19 1 0 1.097385 -0.620176 1.863495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396762 0.000000 3 C 2.419371 1.401703 0.000000 4 C 2.793862 2.432951 1.411478 0.000000 5 C 2.424571 2.809897 2.435969 1.398690 0.000000 6 C 1.399897 2.427679 2.801055 2.417942 1.397895 7 H 4.074310 2.692596 2.179522 3.430556 4.604152 8 H 1.089584 2.155763 3.405862 3.883162 3.410027 9 H 2.158726 1.088029 2.163828 3.421590 3.897807 10 C 3.785125 2.525342 1.480723 2.471228 3.761148 11 C 4.280200 3.769926 2.474715 1.503102 2.548236 12 H 3.411750 3.898963 3.424440 2.162113 1.089092 13 H 2.160044 3.411836 3.889267 3.404614 2.158242 14 H 4.894440 4.202617 2.841729 2.192048 3.337092 15 O 4.755920 4.101644 2.856154 2.369752 3.419894 16 O 6.011268 4.882269 3.854344 4.319074 5.594094 17 S 4.682742 3.690948 2.654918 3.030824 4.218942 18 H 4.859973 4.608953 3.433596 2.198746 2.714552 19 H 4.526362 3.312245 2.170275 2.831227 4.187821 6 7 8 9 10 6 C 0.000000 7 H 4.854835 0.000000 8 H 2.159460 4.767484 0.000000 9 H 3.413004 2.475171 2.483146 0.000000 10 C 4.268315 1.101968 4.665921 2.765016 0.000000 11 C 3.807297 3.856435 5.366306 4.634357 2.756055 12 H 2.160206 5.556170 4.309035 4.986827 4.628591 13 H 1.088650 5.922984 2.484724 4.308781 5.353529 14 H 4.553188 3.822972 5.973865 4.944128 2.766283 15 O 4.481449 3.662550 5.778830 4.810083 2.681644 16 O 6.314683 2.898557 6.862273 5.031061 2.640084 17 S 4.901769 2.455750 5.571026 4.043285 1.861528 18 H 4.089936 4.952280 5.927964 5.558316 3.854932 19 H 4.877156 1.748916 5.443898 3.561367 1.104983 11 12 13 14 15 11 C 0.000000 12 H 2.787261 0.000000 13 H 4.689479 2.487088 0.000000 14 H 1.104712 3.586901 5.472600 0.000000 15 O 1.440142 3.741585 5.372694 2.090195 0.000000 16 O 3.757509 6.204293 7.327345 3.764206 2.697576 17 S 2.730977 4.869882 5.893267 3.077930 1.695047 18 H 1.107341 2.502121 4.784348 1.802262 2.000410 19 H 2.762649 4.933700 5.956171 2.330036 2.952897 16 17 18 19 16 O 0.000000 17 S 1.456494 0.000000 18 H 4.582047 3.594467 0.000000 19 H 2.861877 2.476175 3.842648 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2001134 0.7344594 0.6076081 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0906112302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 -0.000190 0.000111 Rot= 1.000000 -0.000023 -0.000088 0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.714015505602E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=6.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001325387 -0.000033158 0.002020199 2 6 -0.000180324 -0.000429663 -0.000893431 3 6 0.000502489 -0.000610460 -0.002840637 4 6 0.001521012 -0.000366570 -0.003047398 5 6 0.000659659 -0.000126114 -0.000349834 6 6 -0.000835723 0.000059207 0.002405072 7 1 -0.000095935 -0.000196719 -0.000207537 8 1 -0.000208713 0.000035276 0.000369524 9 1 -0.000030097 -0.000037870 -0.000067535 10 6 -0.000370405 -0.002158184 -0.001438624 11 6 0.000812356 0.000359148 -0.001661450 12 1 0.000052768 -0.000008706 0.000010604 13 1 -0.000143586 0.000030715 0.000428376 14 1 -0.000152001 0.000099313 -0.000066704 15 8 0.004668105 0.001568759 0.002081467 16 8 -0.001031522 0.005946454 0.003004972 17 16 -0.003756143 -0.003815414 0.000510112 18 1 0.000036412 0.000004862 -0.000207253 19 1 -0.000122965 -0.000320877 -0.000049923 ------------------------------------------------------------------- Cartesian Forces: Max 0.005946454 RMS 0.001613602 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003655718 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 = 0.26879 NET REACTION COORDINATE UP TO THIS POINT = 5.37745 # 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 -2.799447 -1.115906 -0.387371 2 6 0 -1.590393 -1.551088 0.160054 3 6 0 -0.617122 -0.611222 0.524482 4 6 0 -0.890631 0.767973 0.399431 5 6 0 -2.126844 1.195699 -0.094620 6 6 0 -3.068148 0.251680 -0.515917 7 1 0 0.934886 -2.092578 0.909802 8 1 0 -3.535808 -1.846534 -0.720742 9 1 0 -1.393639 -2.615126 0.273842 10 6 0 0.767240 -1.003832 0.872064 11 6 0 0.267816 1.702218 0.612318 12 1 0 -2.341943 2.259393 -0.186683 13 1 0 -4.010050 0.581379 -0.951155 14 1 0 0.677805 1.666137 1.637838 15 8 0 1.292216 1.343489 -0.331939 16 8 0 3.181644 -0.537754 -0.085613 17 16 0 1.805505 -0.268612 -0.480491 18 1 0 0.049083 2.754912 0.346364 19 1 0 1.092000 -0.634022 1.861608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396735 0.000000 3 C 2.418414 1.401218 0.000000 4 C 2.794930 2.434135 1.411604 0.000000 5 C 2.425204 2.810245 2.434648 1.398305 0.000000 6 C 1.399648 2.427070 2.799028 2.417850 1.398112 7 H 4.072075 2.689307 2.179820 3.431581 4.603892 8 H 1.089578 2.155859 3.405188 3.884250 3.410629 9 H 2.158972 1.088042 2.163661 3.422593 3.898171 10 C 3.784177 2.522872 1.480342 2.472086 3.761401 11 C 4.283609 3.773790 2.478475 1.503375 2.547689 12 H 3.412070 3.899336 3.423624 2.161983 1.089123 13 H 2.159673 3.411296 3.887386 3.404362 2.158126 14 H 4.892087 4.204653 2.846535 2.190968 3.329982 15 O 4.774244 4.114617 2.863551 2.372961 3.430471 16 O 6.016541 4.884623 3.848147 4.303906 5.584351 17 S 4.683178 3.686077 2.645084 3.019589 4.213842 18 H 4.861659 4.611316 3.436047 2.198592 2.712982 19 H 4.520341 3.306286 2.170143 2.834498 4.187560 6 7 8 9 10 6 C 0.000000 7 H 4.853092 0.000000 8 H 2.159435 4.765114 0.000000 9 H 3.412663 2.469723 2.483710 0.000000 10 C 4.267669 1.102224 4.665126 2.761075 0.000000 11 C 3.808626 3.864448 5.370126 4.638368 2.763983 12 H 2.160250 5.556937 4.309196 4.987213 4.629968 13 H 1.088722 5.921622 2.484504 4.308581 5.353459 14 H 4.546593 3.837195 5.971289 4.947785 2.779054 15 O 4.498741 3.670990 5.799761 4.821973 2.689822 16 O 6.314132 2.907964 6.873169 5.037648 2.638886 17 S 4.901474 2.453109 5.574691 4.038523 1.856865 18 H 4.089845 4.959866 5.929879 5.560937 3.862676 19 H 4.872773 1.748715 5.436480 3.553051 1.105181 11 12 13 14 15 11 C 0.000000 12 H 2.785622 0.000000 13 H 4.690509 2.486509 0.000000 14 H 1.105026 3.577669 5.464026 0.000000 15 O 1.438647 3.750612 5.392427 2.088450 0.000000 16 O 3.740986 6.192274 7.329535 3.754547 2.677628 17 S 2.728166 4.866051 5.896159 3.082576 1.698353 18 H 1.107583 2.499338 4.783761 1.802395 1.999397 19 H 2.774531 4.935516 5.951450 2.347842 2.960116 16 17 18 19 16 O 0.000000 17 S 1.456752 0.000000 18 H 4.565215 3.593105 0.000000 19 H 2.857892 2.475487 3.855972 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2056499 0.7349713 0.6071222 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1136315364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000355 -0.000194 0.000073 Rot= 1.000000 -0.000017 -0.000090 0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721815507948E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.20D-06 Max=6.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001431644 0.000025592 0.001819375 2 6 -0.000443563 -0.000355726 -0.000810187 3 6 0.000190849 -0.000607514 -0.002229338 4 6 0.001136894 -0.000400525 -0.002531024 5 6 0.000502773 -0.000142519 -0.000461957 6 6 -0.000952650 0.000136226 0.002196963 7 1 -0.000087367 -0.000159548 -0.000178044 8 1 -0.000200672 0.000040918 0.000326275 9 1 -0.000046587 -0.000033660 -0.000085958 10 6 -0.000447822 -0.001796656 -0.001248601 11 6 0.000666136 0.000083264 -0.001481786 12 1 0.000059703 -0.000007749 -0.000035313 13 1 -0.000135541 0.000038173 0.000395794 14 1 -0.000132289 0.000067151 -0.000069950 15 8 0.003987043 0.000953787 0.001787788 16 8 -0.000559285 0.005172779 0.002634176 17 16 -0.002037766 -0.002740708 0.000213006 18 1 0.000039438 -0.000016611 -0.000188732 19 1 -0.000107651 -0.000256673 -0.000052488 ------------------------------------------------------------------- Cartesian Forces: Max 0.005172779 RMS 0.001322667 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004433238 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26889 NET REACTION COORDINATE UP TO THIS POINT = 5.64634 # 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 -2.806590 -1.115567 -0.378969 2 6 0 -1.592903 -1.552723 0.156498 3 6 0 -0.616607 -0.614082 0.514688 4 6 0 -0.885851 0.765933 0.388230 5 6 0 -2.124724 1.195178 -0.096923 6 6 0 -3.072986 0.252412 -0.505842 7 1 0 0.930243 -2.101122 0.899974 8 1 0 -3.548298 -1.844786 -0.703428 9 1 0 -1.396746 -2.617035 0.268909 10 6 0 0.765068 -1.011713 0.866124 11 6 0 0.270524 1.702113 0.605624 12 1 0 -2.338500 2.259143 -0.189447 13 1 0 -4.019231 0.584006 -0.930231 14 1 0 0.671054 1.669330 1.635323 15 8 0 1.305416 1.346163 -0.326123 16 8 0 3.180757 -0.520472 -0.076511 17 16 0 1.802944 -0.272804 -0.480229 18 1 0 0.051122 2.753951 0.335912 19 1 0 1.086376 -0.647279 1.858980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396734 0.000000 3 C 2.417878 1.400892 0.000000 4 C 2.796046 2.435115 1.411710 0.000000 5 C 2.425703 2.810341 2.433497 1.398009 0.000000 6 C 1.399438 2.426489 2.797515 2.417980 1.398294 7 H 4.070741 2.686961 2.180018 3.432213 4.603501 8 H 1.089571 2.156002 3.404886 3.885382 3.411128 9 H 2.159123 1.088060 2.163526 3.423408 3.898302 10 C 3.783885 2.521168 1.480083 2.472639 3.761480 11 C 4.286884 3.777305 2.481941 1.503628 2.547110 12 H 3.412285 3.899476 3.422885 2.161845 1.089165 13 H 2.159383 3.410815 3.886008 3.404336 2.158029 14 H 4.889481 4.206429 2.850941 2.189822 3.322931 15 O 4.792859 4.127555 2.871184 2.376682 3.441102 16 O 6.024445 4.889546 3.844249 4.290469 5.576020 17 S 4.687035 3.684479 2.638287 3.010451 4.210518 18 H 4.863202 4.613290 3.438236 2.198379 2.711351 19 H 4.514741 3.301031 2.169879 2.837244 4.187047 6 7 8 9 10 6 C 0.000000 7 H 4.851936 0.000000 8 H 2.159444 4.763815 0.000000 9 H 3.412293 2.465621 2.484147 0.000000 10 C 4.267430 1.102379 4.665044 2.758109 0.000000 11 C 3.809994 3.871236 5.373780 4.642005 2.770792 12 H 2.160219 5.557286 4.309295 4.987394 4.630860 13 H 1.088779 5.920883 2.484401 4.308367 5.353758 14 H 4.539833 3.850224 5.968392 4.951344 2.790788 15 O 4.516524 3.678021 5.820915 4.833495 2.696852 16 O 6.315930 2.918354 6.886727 5.046625 2.639210 17 S 4.904202 2.451390 5.581822 4.036662 1.853602 18 H 4.089780 4.966160 5.931647 5.563120 3.869247 19 H 4.868482 1.748637 5.429563 3.546006 1.105357 11 12 13 14 15 11 C 0.000000 12 H 2.783779 0.000000 13 H 4.691590 2.485900 0.000000 14 H 1.105341 3.568624 5.455160 0.000000 15 O 1.437308 3.759033 5.412734 2.086654 0.000000 16 O 3.724869 6.180713 7.334067 3.744892 2.657732 17 S 2.725378 4.862804 5.902062 3.086846 1.700687 18 H 1.107811 2.496223 4.783257 1.802550 1.998352 19 H 2.784988 4.936913 5.946678 2.364146 2.965883 16 17 18 19 16 O 0.000000 17 S 1.456948 0.000000 18 H 4.548247 3.591129 0.000000 19 H 2.854582 2.474995 3.867796 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2124761 0.7348081 0.6062646 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1141963037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000393 -0.000192 0.000039 Rot= 1.000000 -0.000014 -0.000093 0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728397644214E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=6.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.10D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.46D-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 -0.001460929 0.000090724 0.001662980 2 6 -0.000622998 -0.000281377 -0.000678445 3 6 0.000015037 -0.000588103 -0.001848723 4 6 0.000814608 -0.000417387 -0.002116938 5 6 0.000341241 -0.000138879 -0.000488563 6 6 -0.000998988 0.000205916 0.001961495 7 1 -0.000072984 -0.000128334 -0.000164720 8 1 -0.000188667 0.000046092 0.000293375 9 1 -0.000062853 -0.000027879 -0.000083449 10 6 -0.000420693 -0.001472267 -0.001190500 11 6 0.000492941 -0.000093220 -0.001291831 12 1 0.000057273 -0.000007336 -0.000055931 13 1 -0.000121744 0.000043290 0.000354619 14 1 -0.000116771 0.000041345 -0.000069534 15 8 0.003222991 0.000532759 0.001463589 16 8 -0.000152767 0.004354083 0.002323223 17 16 -0.000663283 -0.001920591 0.000151215 18 1 0.000034009 -0.000028815 -0.000163782 19 1 -0.000095424 -0.000210023 -0.000058081 ------------------------------------------------------------------- Cartesian Forces: Max 0.004354083 RMS 0.001089391 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005370573 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 = 0.26889 NET REACTION COORDINATE UP TO THIS POINT = 5.91522 # 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 -2.815021 -1.114831 -0.369846 2 6 0 -1.596653 -1.554253 0.153094 3 6 0 -0.616725 -0.617276 0.504861 4 6 0 -0.881864 0.763502 0.377129 5 6 0 -2.123092 1.194655 -0.099591 6 6 0 -3.078826 0.253598 -0.495320 7 1 0 0.925723 -2.109337 0.888917 8 1 0 -3.562269 -1.842487 -0.684957 9 1 0 -1.401345 -2.618931 0.263677 10 6 0 0.762773 -1.019366 0.859273 11 6 0 0.272722 1.701218 0.598791 12 1 0 -2.334795 2.258967 -0.193425 13 1 0 -4.029291 0.587355 -0.908540 14 1 0 0.664013 1.671546 1.632452 15 8 0 1.317748 1.347827 -0.320682 16 8 0 3.181261 -0.503569 -0.066921 17 16 0 1.802537 -0.276183 -0.479946 18 1 0 0.052985 2.752246 0.325369 19 1 0 1.080465 -0.660318 1.855451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396774 0.000000 3 C 2.417680 1.400687 0.000000 4 C 2.796999 2.435796 1.411794 0.000000 5 C 2.426010 2.810246 2.432611 1.397785 0.000000 6 C 1.399262 2.426026 2.796555 2.418225 1.398433 7 H 4.070220 2.685504 2.180113 3.432565 4.603127 8 H 1.089568 2.156166 3.404854 3.886358 3.411468 9 H 2.159201 1.088078 2.163428 3.423972 3.898246 10 C 3.784237 2.520254 1.479966 2.473037 3.761586 11 C 4.289818 3.780383 2.485025 1.503832 2.546423 12 H 3.412367 3.899432 3.422300 2.161702 1.089212 13 H 2.159185 3.410466 3.885156 3.404449 2.157963 14 H 4.886386 4.207717 2.854900 2.188633 3.315924 15 O 4.811120 4.140080 2.878426 2.380476 3.451336 16 O 6.034965 4.897019 3.842468 4.279209 5.569667 17 S 4.694389 3.686284 2.634202 3.003586 4.209347 18 H 4.864470 4.614858 3.440117 2.198118 2.709611 19 H 4.509251 3.296073 2.169425 2.839619 4.186394 6 7 8 9 10 6 C 0.000000 7 H 4.851390 0.000000 8 H 2.159456 4.763439 0.000000 9 H 3.411956 2.462896 2.484424 0.000000 10 C 4.267697 1.102482 4.665636 2.756220 0.000000 11 C 3.811241 3.876972 5.377081 4.645265 2.776613 12 H 2.160145 5.557384 4.309317 4.987400 4.631476 13 H 1.088820 5.920740 2.484398 4.308185 5.354492 14 H 4.532861 3.862177 5.964920 4.954537 2.801529 15 O 4.534060 3.683584 5.841691 4.844596 2.702571 16 O 6.320246 2.929090 6.902887 5.058095 2.640637 17 S 4.910052 2.450110 5.592537 4.038106 1.851199 18 H 4.089622 4.971343 5.933160 5.564928 3.874779 19 H 4.864265 1.748653 5.422746 3.539674 1.105538 11 12 13 14 15 11 C 0.000000 12 H 2.781696 0.000000 13 H 4.692553 2.485355 0.000000 14 H 1.105642 3.559739 5.446027 0.000000 15 O 1.436104 3.766622 5.432745 2.084921 0.000000 16 O 3.709967 6.170452 7.341014 3.735710 2.639080 17 S 2.722889 4.860720 5.910973 3.090649 1.702291 18 H 1.108018 2.492782 4.782704 1.802702 1.997348 19 H 2.794369 4.938028 5.941880 2.379233 2.970607 16 17 18 19 16 O 0.000000 17 S 1.457111 0.000000 18 H 4.532145 3.588990 0.000000 19 H 2.851917 2.474475 3.878462 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2205598 0.7339839 0.6050204 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0925001845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000438 -0.000190 0.000015 Rot= 1.000000 -0.000016 -0.000098 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.733966018717E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.85D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001427385 0.000142399 0.001535797 2 6 -0.000724711 -0.000210801 -0.000538310 3 6 -0.000077633 -0.000549102 -0.001604039 4 6 0.000552718 -0.000409466 -0.001780962 5 6 0.000187566 -0.000123251 -0.000453986 6 6 -0.000990395 0.000254630 0.001722986 7 1 -0.000059329 -0.000103520 -0.000161092 8 1 -0.000172928 0.000050116 0.000268484 9 1 -0.000074329 -0.000021705 -0.000070819 10 6 -0.000360270 -0.001212718 -0.001183311 11 6 0.000324602 -0.000193976 -0.001108724 12 1 0.000048233 -0.000007117 -0.000058709 13 1 -0.000105837 0.000045322 0.000310278 14 1 -0.000102926 0.000021405 -0.000066522 15 8 0.002478711 0.000257111 0.001127576 16 8 0.000164717 0.003543970 0.002092182 17 16 0.000399285 -0.001270386 0.000171096 18 1 0.000025485 -0.000033856 -0.000137595 19 1 -0.000085572 -0.000179054 -0.000064332 ------------------------------------------------------------------- Cartesian Forces: Max 0.003543970 RMS 0.000908479 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006376495 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26883 NET REACTION COORDINATE UP TO THIS POINT = 6.18406 # 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 -2.824519 -1.113692 -0.359971 2 6 0 -1.601488 -1.555621 0.150009 3 6 0 -0.617286 -0.620674 0.494734 4 6 0 -0.878737 0.760787 0.366188 5 6 0 -2.122122 1.194189 -0.102335 6 6 0 -3.085504 0.255211 -0.484551 7 1 0 0.921406 -2.117281 0.876037 8 1 0 -3.577464 -1.839685 -0.665201 9 1 0 -1.407373 -2.620727 0.258702 10 6 0 0.760508 -1.026802 0.851226 11 6 0 0.274256 1.699698 0.591948 12 1 0 -2.331289 2.258899 -0.197837 13 1 0 -4.039937 0.591290 -0.886649 14 1 0 0.656793 1.672756 1.629245 15 8 0 1.328656 1.348654 -0.315984 16 8 0 3.183158 -0.487709 -0.056643 17 16 0 1.804370 -0.278673 -0.479545 18 1 0 0.054439 2.750013 0.315121 19 1 0 1.074309 -0.673565 1.850923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396848 0.000000 3 C 2.417740 1.400577 0.000000 4 C 2.797686 2.436154 1.411848 0.000000 5 C 2.426119 2.810017 2.432026 1.397625 0.000000 6 C 1.399118 2.425713 2.796117 2.418508 1.398525 7 H 4.070241 2.684693 2.180091 3.432745 4.602837 8 H 1.089567 2.156326 3.405009 3.887074 3.411631 9 H 2.159216 1.088093 2.163368 3.424273 3.898051 10 C 3.785098 2.519996 1.479980 2.473431 3.761866 11 C 4.292286 3.782965 2.487654 1.503966 2.545623 12 H 3.412322 3.899253 3.421901 2.161567 1.089256 13 H 2.159073 3.410268 3.884793 3.404631 2.157927 14 H 4.882705 4.208371 2.858358 2.187431 3.309043 15 O 4.828452 4.151832 2.884824 2.384016 3.460834 16 O 6.047813 4.906727 3.842534 4.270424 5.565686 17 S 4.705122 3.691450 2.632603 2.999134 4.210576 18 H 4.865426 4.616042 3.441657 2.197828 2.707817 19 H 4.503624 3.291052 2.168765 2.841864 4.185797 6 7 8 9 10 6 C 0.000000 7 H 4.851314 0.000000 8 H 2.159456 4.763645 0.000000 9 H 3.411681 2.461255 2.484536 0.000000 10 C 4.268450 1.102564 4.666726 2.755247 0.000000 11 C 3.812267 3.881860 5.379907 4.648118 2.781630 12 H 2.160049 5.557354 4.309266 4.987264 4.632016 13 H 1.088841 5.921010 2.484464 4.308048 5.355624 14 H 4.525743 3.873205 5.960759 4.957132 2.811349 15 O 4.550696 3.687746 5.861524 4.855111 2.707021 16 O 6.327018 2.939543 6.921285 5.071704 2.642741 17 S 4.918935 2.449021 5.606725 4.042959 1.849404 18 H 4.089346 4.975621 5.934398 5.566410 3.879468 19 H 4.860155 1.748742 5.415691 3.533462 1.105732 11 12 13 14 15 11 C 0.000000 12 H 2.779448 0.000000 13 H 4.693302 2.484927 0.000000 14 H 1.105914 3.551117 5.436779 0.000000 15 O 1.435037 3.773288 5.451702 2.083353 0.000000 16 O 3.696908 6.162217 7.350255 3.727244 2.622721 17 S 2.720900 4.860279 5.922710 3.093865 1.703305 18 H 1.108203 2.489180 4.782076 1.802841 1.996430 19 H 2.803119 4.939116 5.937144 2.393466 2.974819 16 17 18 19 16 O 0.000000 17 S 1.457257 0.000000 18 H 4.517736 3.587017 0.000000 19 H 2.849665 2.473865 3.888407 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2296923 0.7325514 0.6034057 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0490515947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000481 -0.000192 -0.000003 Rot= 1.000000 -0.000024 -0.000103 0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738718499837E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001347374 0.000172329 0.001421043 2 6 -0.000761998 -0.000148569 -0.000413506 3 6 -0.000123852 -0.000495348 -0.001429207 4 6 0.000348962 -0.000380569 -0.001501573 5 6 0.000055214 -0.000103827 -0.000382466 6 6 -0.000946342 0.000277654 0.001504722 7 1 -0.000048222 -0.000083515 -0.000162904 8 1 -0.000154238 0.000052367 0.000247331 9 1 -0.000079433 -0.000015947 -0.000055959 10 6 -0.000296080 -0.001011882 -0.001193421 11 6 0.000184878 -0.000242560 -0.000946440 12 1 0.000036290 -0.000006677 -0.000051525 13 1 -0.000090886 0.000044603 0.000267835 14 1 -0.000088945 0.000006648 -0.000061774 15 8 0.001827946 0.000088578 0.000798256 16 8 0.000381031 0.002796497 0.001945692 17 16 0.001162598 -0.000756078 0.000198298 18 1 0.000017105 -0.000034017 -0.000113441 19 1 -0.000076656 -0.000159688 -0.000070961 ------------------------------------------------------------------- Cartesian Forces: Max 0.002796497 RMS 0.000776480 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007322387 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26879 NET REACTION COORDINATE UP TO THIS POINT = 6.45285 # 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 -2.834734 -1.112223 -0.349478 2 6 0 -1.607138 -1.556789 0.147317 3 6 0 -0.618150 -0.624116 0.484279 4 6 0 -0.876475 0.757939 0.355571 5 6 0 -2.121905 1.193815 -0.104863 6 6 0 -3.092789 0.257153 -0.473711 7 1 0 0.917322 -2.124970 0.860969 8 1 0 -3.593405 -1.836512 -0.644403 9 1 0 -1.414502 -2.622353 0.254260 10 6 0 0.758361 -1.034009 0.841869 11 6 0 0.275116 1.697730 0.585198 12 1 0 -2.328354 2.258945 -0.202018 13 1 0 -4.050866 0.595600 -0.865030 14 1 0 0.649684 1.672988 1.625704 15 8 0 1.337803 1.348842 -0.312396 16 8 0 3.186239 -0.473467 -0.045445 17 16 0 1.808316 -0.280226 -0.479035 18 1 0 0.055401 2.747467 0.305473 19 1 0 1.068075 -0.687317 1.845351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396938 0.000000 3 C 2.417983 1.400542 0.000000 4 C 2.798103 2.436227 1.411868 0.000000 5 C 2.426061 2.809698 2.431715 1.397528 0.000000 6 C 1.399006 2.425535 2.796107 2.418789 1.398571 7 H 4.070474 2.684218 2.179939 3.432826 4.602615 8 H 1.089567 2.156460 3.405285 3.887522 3.411641 9 H 2.159179 1.088105 2.163339 3.424341 3.897759 10 C 3.786259 2.520176 1.480090 2.473914 3.762370 11 C 4.294255 3.785039 2.489795 1.504028 2.544764 12 H 3.412175 3.898976 3.421672 2.161453 1.089294 13 H 2.159034 3.410195 3.884826 3.404846 2.157917 14 H 4.878515 4.208364 2.861283 2.186255 3.302449 15 O 4.844407 4.162535 2.890157 2.387126 3.469392 16 O 6.062389 4.918048 3.844045 4.264131 5.564148 17 S 4.718783 3.699628 2.633243 2.997074 4.214194 18 H 4.866112 4.616890 3.442850 2.197527 2.706080 19 H 4.497748 3.285737 2.167918 2.844202 4.185447 6 7 8 9 10 6 C 0.000000 7 H 4.851481 0.000000 8 H 2.159441 4.764033 0.000000 9 H 3.411472 2.460261 2.484504 0.000000 10 C 4.269567 1.102647 4.668070 2.754896 0.000000 11 C 3.813048 3.886067 5.382215 4.650532 2.786001 12 H 2.159942 5.557253 4.309156 4.987022 4.632607 13 H 1.088848 5.921441 2.484575 4.307952 5.357032 14 H 4.518653 3.883417 5.955986 4.958999 2.820290 15 O 4.565955 3.690658 5.879925 4.864840 2.710361 16 O 6.335882 2.949073 6.941196 5.086683 2.645019 17 S 4.930480 2.447970 5.623873 4.050905 1.848075 18 H 4.088996 4.979169 5.935395 5.567603 3.883482 19 H 4.856218 1.748880 5.408227 3.526914 1.105936 11 12 13 14 15 11 C 0.000000 12 H 2.777180 0.000000 13 H 4.693823 2.484623 0.000000 14 H 1.106148 3.542968 5.427678 0.000000 15 O 1.434120 3.779044 5.469052 2.082020 0.000000 16 O 3.685979 6.156405 7.361407 3.719424 2.609366 17 S 2.719486 4.861704 5.936840 3.096352 1.703823 18 H 1.108363 2.485656 4.781427 1.802966 1.995613 19 H 2.811622 4.940436 5.932588 2.407142 2.979021 16 17 18 19 16 O 0.000000 17 S 1.457400 0.000000 18 H 4.505520 3.585400 0.000000 19 H 2.847359 2.473145 3.898009 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2395369 0.7306184 0.6014811 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9864329988 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 -0.000197 -0.000019 Rot= 1.000000 -0.000036 -0.000109 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742842247122E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.96D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001237851 0.000181890 0.001308237 2 6 -0.000750761 -0.000098224 -0.000315855 3 6 -0.000144795 -0.000434951 -0.001288177 4 6 0.000199801 -0.000339421 -0.001266682 5 6 -0.000046775 -0.000085132 -0.000293440 6 6 -0.000882984 0.000278314 0.001321341 7 1 -0.000039776 -0.000066762 -0.000166333 8 1 -0.000134432 0.000052458 0.000226825 9 1 -0.000078769 -0.000011094 -0.000043263 10 6 -0.000239175 -0.000857716 -0.001202260 11 6 0.000084774 -0.000257811 -0.000812849 12 1 0.000024445 -0.000005846 -0.000040052 13 1 -0.000078453 0.000041951 0.000230925 14 1 -0.000074355 -0.000003649 -0.000056121 15 8 0.001306985 -0.000006490 0.000493367 16 8 0.000496841 0.002156697 0.001871351 17 16 0.001652868 -0.000365379 0.000203584 18 1 0.000010368 -0.000031352 -0.000092999 19 1 -0.000067956 -0.000147483 -0.000077600 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156697 RMS 0.000684894 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008095933 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26881 NET REACTION COORDINATE UP TO THIS POINT = 6.72166 # 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 -2.845252 -1.110535 -0.338628 2 6 0 -1.613266 -1.557748 0.144992 3 6 0 -0.619213 -0.627455 0.473625 4 6 0 -0.874987 0.755109 0.345468 5 6 0 -2.122420 1.193541 -0.106924 6 6 0 -3.100419 0.259296 -0.462905 7 1 0 0.913476 -2.132383 0.843692 8 1 0 -3.609505 -1.833134 -0.623093 9 1 0 -1.422259 -2.623773 0.250363 10 6 0 0.756374 -1.040960 0.831273 11 6 0 0.275425 1.695487 0.578596 12 1 0 -2.326197 2.259088 -0.205474 13 1 0 -4.061804 0.600060 -0.843951 14 1 0 0.643056 1.672351 1.621816 15 8 0 1.345121 1.348582 -0.310185 16 8 0 3.190116 -0.461142 -0.033134 17 16 0 1.814024 -0.280888 -0.478487 18 1 0 0.055918 2.744798 0.296587 19 1 0 1.061991 -0.701675 1.838769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397025 0.000000 3 C 2.418341 1.400567 0.000000 4 C 2.798314 2.436094 1.411853 0.000000 5 C 2.425890 2.809323 2.431604 1.397487 0.000000 6 C 1.398925 2.425451 2.796390 2.419059 1.398578 7 H 4.070638 2.683805 2.179654 3.432847 4.602402 8 H 1.089565 2.156563 3.405628 3.887763 3.411541 9 H 2.159099 1.088115 2.163334 3.424237 3.897405 10 C 3.787509 2.520564 1.480249 2.474512 3.763066 11 C 4.295775 3.786648 2.491476 1.504031 2.543924 12 H 3.411966 3.898633 3.421564 2.161365 1.089324 13 H 2.159047 3.410203 3.885130 3.405078 2.157925 14 H 4.874022 4.207795 2.863699 2.185143 3.296309 15 O 4.858734 4.172049 2.894423 2.389764 3.476952 16 O 6.077887 4.930188 3.846486 4.260009 5.564752 17 S 4.734631 3.710177 2.635767 2.997162 4.219905 18 H 4.866609 4.617473 3.443724 2.197234 2.704511 19 H 4.491633 3.280051 2.166927 2.846762 4.185455 6 7 8 9 10 6 C 0.000000 7 H 4.851667 0.000000 8 H 2.159418 4.764280 0.000000 9 H 3.411313 2.459504 2.484368 0.000000 10 C 4.270880 1.102742 4.669435 2.754849 0.000000 11 C 3.813620 3.889726 5.384042 4.652513 2.789856 12 H 2.159829 5.557090 4.309010 4.986705 4.633293 13 H 1.088842 5.921807 2.484710 4.307879 5.358560 14 H 4.511806 3.892891 5.950825 4.960150 2.828401 15 O 4.579596 3.692542 5.896571 4.873624 2.712833 16 O 6.346225 2.957188 6.961700 5.102092 2.646978 17 S 4.944067 2.446870 5.643142 4.061263 1.847107 18 H 4.088645 4.982130 5.936211 5.568545 3.886964 19 H 4.852507 1.749045 5.400355 3.519799 1.106148 11 12 13 14 15 11 C 0.000000 12 H 2.775040 0.000000 13 H 4.694162 2.484423 0.000000 14 H 1.106343 3.535493 5.418996 0.000000 15 O 1.433361 3.783987 5.484527 2.080949 0.000000 16 O 3.677049 6.152972 7.373868 3.711896 2.599205 17 S 2.718597 4.864920 5.952730 3.097996 1.703928 18 H 1.108497 2.482429 4.780833 1.803082 1.994902 19 H 2.820125 4.942152 5.928303 2.420450 2.983575 16 17 18 19 16 O 0.000000 17 S 1.457553 0.000000 18 H 4.495550 3.584195 0.000000 19 H 2.844433 2.472304 3.907516 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2497176 0.7283377 0.5993445 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9096146924 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 -0.000203 -0.000037 Rot= 1.000000 -0.000053 -0.000113 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746494801249E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.53D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.90D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-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 -0.001114597 0.000177798 0.001194489 2 6 -0.000707479 -0.000060824 -0.000248318 3 6 -0.000150919 -0.000375531 -0.001165772 4 6 0.000098088 -0.000294734 -0.001070141 5 6 -0.000116463 -0.000068463 -0.000200274 6 6 -0.000811339 0.000264737 0.001176276 7 1 -0.000033568 -0.000052429 -0.000168492 8 1 -0.000115558 0.000050465 0.000205874 9 1 -0.000074095 -0.000007368 -0.000034396 10 6 -0.000192476 -0.000739434 -0.001198991 11 6 0.000023279 -0.000253569 -0.000709276 12 1 0.000014423 -0.000004674 -0.000027497 13 1 -0.000068531 0.000038305 0.000201095 14 1 -0.000059706 -0.000010288 -0.000050545 15 8 0.000915901 -0.000057643 0.000225671 16 8 0.000526667 0.001648230 0.001843794 17 16 0.001920233 -0.000088137 0.000186645 18 1 0.000005651 -0.000027523 -0.000076729 19 1 -0.000059511 -0.000138918 -0.000083413 ------------------------------------------------------------------- Cartesian Forces: Max 0.001920233 RMS 0.000621190 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008685033 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26889 NET REACTION COORDINATE UP TO THIS POINT = 6.99055 # 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 -2.855705 -1.108733 -0.327710 2 6 0 -1.619552 -1.558518 0.142926 3 6 0 -0.620386 -0.630598 0.462939 4 6 0 -0.874118 0.752407 0.336013 5 6 0 -2.123557 1.193365 -0.108337 6 6 0 -3.108155 0.261530 -0.452161 7 1 0 0.909859 -2.139498 0.824484 8 1 0 -3.625255 -1.829688 -0.601856 9 1 0 -1.430183 -2.624988 0.246829 10 6 0 0.754557 -1.047645 0.819644 11 6 0 0.275373 1.693108 0.572137 12 1 0 -2.324857 2.259314 -0.207884 13 1 0 -4.072551 0.604512 -0.823453 14 1 0 0.637233 1.671019 1.617561 15 8 0 1.350757 1.348019 -0.309481 16 8 0 3.194350 -0.450687 -0.019616 17 16 0 1.821031 -0.280799 -0.477974 18 1 0 0.056112 2.742140 0.288464 19 1 0 1.056241 -0.716587 1.831292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397096 0.000000 3 C 2.418758 1.400634 0.000000 4 C 2.798403 2.435843 1.411804 0.000000 5 C 2.425659 2.808917 2.431608 1.397494 0.000000 6 C 1.398872 2.425416 2.796836 2.419318 1.398558 7 H 4.070565 2.683278 2.179253 3.432825 4.602145 8 H 1.089559 2.156636 3.406001 3.887875 3.411379 9 H 2.158990 1.088125 2.163346 3.424027 3.897015 10 C 3.788686 2.520979 1.480418 2.475211 3.763883 11 C 4.296939 3.787880 2.492773 1.503995 2.543158 12 H 3.411729 3.898251 3.421522 2.161304 1.089347 13 H 2.159093 3.410248 3.885581 3.405321 2.157942 14 H 4.869467 4.206843 2.865693 2.184123 3.290720 15 O 4.871374 4.180354 2.897750 2.391962 3.483566 16 O 6.093530 4.942405 3.849343 4.257504 5.566948 17 S 4.751833 3.722324 2.639734 2.998986 4.227241 18 H 4.866988 4.617866 3.444335 2.196958 2.703167 19 H 4.485353 3.274034 2.165840 2.849577 4.185833 6 7 8 9 10 6 C 0.000000 7 H 4.851721 0.000000 8 H 2.159397 4.764209 0.000000 9 H 3.411182 2.458695 2.484172 0.000000 10 C 4.272233 1.102853 4.670654 2.754853 0.000000 11 C 3.814035 3.892958 5.385466 4.654106 2.793314 12 H 2.159714 5.556862 4.308849 4.986342 4.634067 13 H 1.088831 5.921967 2.484856 4.307816 5.360071 14 H 4.505368 3.901709 5.945550 4.960724 2.835766 15 O 4.591591 3.693648 5.911345 4.881382 2.714697 16 O 6.357351 2.963695 6.981952 5.117117 2.648264 17 S 4.958998 2.445689 5.663607 4.073200 1.846410 18 H 4.088341 4.984635 5.936896 5.569278 3.890044 19 H 4.849027 1.749218 5.392180 3.512096 1.106365 11 12 13 14 15 11 C 0.000000 12 H 2.773124 0.000000 13 H 4.694374 2.484296 0.000000 14 H 1.106500 3.528784 5.410919 0.000000 15 O 1.432755 3.788260 5.498112 2.080129 0.000000 16 O 3.669667 6.151520 7.386978 3.704164 2.591949 17 S 2.718106 4.869652 5.969710 3.098748 1.703700 18 H 1.108608 2.479616 4.780342 1.803192 1.994296 19 H 2.828756 4.944295 5.924313 2.433497 2.988686 16 17 18 19 16 O 0.000000 17 S 1.457723 0.000000 18 H 4.487493 3.583367 0.000000 19 H 2.840435 2.471340 3.917061 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2599201 0.7258687 0.5971032 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8247214863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000517 -0.000208 -0.000055 Rot= 1.000000 -0.000071 -0.000117 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749792284507E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.92D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=5.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000989796 0.000167225 0.001081512 2 6 -0.000647123 -0.000034841 -0.000207968 3 6 -0.000147630 -0.000321823 -0.001056993 4 6 0.000033423 -0.000252485 -0.000906816 5 6 -0.000158150 -0.000053710 -0.000110982 6 6 -0.000738114 0.000245474 0.001064727 7 1 -0.000029060 -0.000040295 -0.000167988 8 1 -0.000098856 0.000046971 0.000184773 9 1 -0.000067319 -0.000004721 -0.000029369 10 6 -0.000155482 -0.000648281 -0.001179343 11 6 -0.000007833 -0.000239358 -0.000631965 12 1 0.000006795 -0.000003334 -0.000015381 13 1 -0.000060351 0.000034446 0.000178048 14 1 -0.000045834 -0.000014120 -0.000045861 15 8 0.000632116 -0.000086953 0.000000082 16 8 0.000494865 0.001269970 0.001835592 17 16 0.002027322 0.000091321 0.000159867 18 1 0.000002744 -0.000023636 -0.000064328 19 1 -0.000051719 -0.000131850 -0.000087608 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027322 RMS 0.000573927 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009173418 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26898 NET REACTION COORDINATE UP TO THIS POINT = 7.25953 # 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 -2.865833 -1.106885 -0.316963 2 6 0 -1.625756 -1.559129 0.140967 3 6 0 -0.621603 -0.633510 0.452348 4 6 0 -0.873692 0.749885 0.327262 5 6 0 -2.125167 1.193284 -0.108998 6 6 0 -3.115816 0.263796 -0.441454 7 1 0 0.906441 -2.146317 0.803767 8 1 0 -3.640316 -1.826254 -0.581169 9 1 0 -1.437933 -2.626024 0.243391 10 6 0 0.752900 -1.054083 0.807237 11 6 0 0.275147 1.690690 0.565775 12 1 0 -2.324256 2.259616 -0.209071 13 1 0 -4.082984 0.608880 -0.803428 14 1 0 0.632426 1.669180 1.612919 15 8 0 1.354949 1.347225 -0.310294 16 8 0 3.198565 -0.441803 -0.004905 17 16 0 1.828894 -0.280152 -0.477536 18 1 0 0.056118 2.739564 0.280992 19 1 0 1.050921 -0.731935 1.823082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397146 0.000000 3 C 2.419193 1.400732 0.000000 4 C 2.798437 2.435540 1.411729 0.000000 5 C 2.425410 2.808500 2.431664 1.397538 0.000000 6 C 1.398841 2.425396 2.797345 2.419571 1.398521 7 H 4.070197 2.682558 2.178760 3.432771 4.601817 8 H 1.089550 2.156684 3.406380 3.887923 3.411192 9 H 2.158861 1.088133 2.163370 3.423765 3.896612 10 C 3.789702 2.521308 1.480569 2.475980 3.764759 11 C 4.297838 3.788828 2.493779 1.503940 2.542487 12 H 3.411492 3.897851 3.421503 2.161267 1.089365 13 H 2.159156 3.410295 3.886086 3.405568 2.157964 14 H 4.865059 4.205711 2.867384 2.183210 3.285695 15 O 4.882387 4.187497 2.900292 2.393770 3.489330 16 O 6.108735 4.954167 3.852210 4.256024 5.570141 17 S 4.769668 3.735363 2.644708 3.002107 4.235732 18 H 4.867291 4.618124 3.444750 2.196704 2.702051 19 H 4.478989 3.267776 2.164701 2.852613 4.186518 6 7 8 9 10 6 C 0.000000 7 H 4.851574 0.000000 8 H 2.159382 4.763768 0.000000 9 H 3.411065 2.457688 2.483953 0.000000 10 C 4.273522 1.102979 4.671645 2.754754 0.000000 11 C 3.814337 3.895869 5.386579 4.655384 2.796485 12 H 2.159599 5.556572 4.308690 4.985958 4.634908 13 H 1.088817 5.921870 2.485002 4.307752 5.361479 14 H 4.499430 3.909965 5.940404 4.960924 2.842498 15 O 4.602038 3.694201 5.924273 4.888094 2.716177 16 O 6.368662 2.968695 7.001363 5.131237 2.648724 17 S 4.974669 2.444427 5.684490 4.085953 1.845907 18 H 4.088095 4.986800 5.937478 5.569842 3.892839 19 H 4.845750 1.749387 5.383833 3.503910 1.106588 11 12 13 14 15 11 C 0.000000 12 H 2.771455 0.000000 13 H 4.694501 2.484213 0.000000 14 H 1.106626 3.522816 5.403523 0.000000 15 O 1.432283 3.791999 5.509941 2.079529 0.000000 16 O 3.663274 6.151496 7.400171 3.695764 2.587046 17 S 2.717875 4.875566 5.987226 3.098617 1.703217 18 H 1.108698 2.477235 4.779953 1.803297 1.993787 19 H 2.837562 4.946801 5.920584 2.446356 2.994433 16 17 18 19 16 O 0.000000 17 S 1.457914 0.000000 18 H 4.480826 3.582845 0.000000 19 H 2.835152 2.470261 3.926700 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2699387 0.7233431 0.5948480 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7373858506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 -0.000211 -0.000074 Rot= 1.000000 -0.000090 -0.000119 0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752812516282E-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=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.55D-08 Max=7.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000871254 0.000155253 0.000972079 2 6 -0.000580963 -0.000017376 -0.000188895 3 6 -0.000138549 -0.000275711 -0.000960111 4 6 -0.000005276 -0.000215441 -0.000771072 5 6 -0.000178763 -0.000040422 -0.000029601 6 6 -0.000667250 0.000226224 0.000978672 7 1 -0.000025775 -0.000030297 -0.000164680 8 1 -0.000084625 0.000042763 0.000164254 9 1 -0.000059909 -0.000002920 -0.000027427 10 6 -0.000126572 -0.000577260 -0.001143959 11 6 -0.000018483 -0.000221263 -0.000574854 12 1 0.000001430 -0.000002008 -0.000004320 13 1 -0.000053222 0.000030865 0.000160500 14 1 -0.000033321 -0.000015956 -0.000042379 15 8 0.000427188 -0.000107917 -0.000185040 16 8 0.000427369 0.001003734 0.001826545 17 16 0.002031669 0.000193236 0.000135270 18 1 0.000001227 -0.000020239 -0.000055118 19 1 -0.000044922 -0.000125266 -0.000089863 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031669 RMS 0.000535659 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009655259 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26906 NET REACTION COORDINATE UP TO THIS POINT = 7.52859 # 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 -2.875487 -1.105021 -0.306558 2 6 0 -1.631724 -1.559612 0.138966 3 6 0 -0.622813 -0.636198 0.441932 4 6 0 -0.873562 0.747557 0.319217 5 6 0 -2.127107 1.193299 -0.108859 6 6 0 -3.123285 0.266072 -0.430737 7 1 0 0.903184 -2.152860 0.781975 8 1 0 -3.654511 -1.822861 -0.561357 9 1 0 -1.445303 -2.626914 0.239780 10 6 0 0.751382 -1.060309 0.794303 11 6 0 0.274896 1.688288 0.559453 12 1 0 -2.324266 2.260001 -0.208955 13 1 0 -4.093041 0.613156 -0.783720 14 1 0 0.628740 1.667005 1.607872 15 8 0 1.357935 1.346218 -0.312569 16 8 0 3.202508 -0.434085 0.010903 17 16 0 1.837264 -0.279145 -0.477172 18 1 0 0.056053 2.737098 0.274015 19 1 0 1.046040 -0.747592 1.814314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397173 0.000000 3 C 2.419622 1.400851 0.000000 4 C 2.798454 2.435227 1.411634 0.000000 5 C 2.425166 2.808085 2.431734 1.397609 0.000000 6 C 1.398828 2.425374 2.797857 2.419817 1.398473 7 H 4.069549 2.681634 2.178202 3.432694 4.601416 8 H 1.089539 2.156716 3.406751 3.887948 3.411003 9 H 2.158720 1.088141 2.163402 3.423486 3.896208 10 C 3.790525 2.521501 1.480692 2.476799 3.765654 11 C 4.298542 3.789573 2.494579 1.503876 2.541903 12 H 3.411267 3.897449 3.421486 2.161249 1.089378 13 H 2.159225 3.410330 3.886591 3.405816 2.157985 14 H 4.860944 4.204573 2.868892 2.182413 3.281197 15 O 4.891878 4.193541 2.902172 2.395229 3.494338 16 O 6.123149 4.965180 3.854831 4.255077 5.573824 17 S 4.787609 3.748746 2.650324 3.006148 4.244995 18 H 4.867532 4.618284 3.445022 2.196474 2.701129 19 H 4.472609 3.261378 2.163541 2.855811 4.187423 6 7 8 9 10 6 C 0.000000 7 H 4.851222 0.000000 8 H 2.159376 4.762985 0.000000 9 H 3.410951 2.456439 2.483732 0.000000 10 C 4.274700 1.103115 4.672387 2.754482 0.000000 11 C 3.814552 3.898548 5.387451 4.656420 2.799461 12 H 2.159484 5.556233 4.308539 4.985568 4.635796 13 H 1.088802 5.921530 2.485143 4.307682 5.362750 14 H 4.494021 3.917754 5.935567 4.960955 2.848716 15 O 4.611074 3.694370 5.935450 4.893772 2.717433 16 O 6.379727 2.972479 7.019608 5.144223 2.648375 17 S 4.990638 2.443105 5.705238 4.098937 1.845537 18 H 4.087889 4.988722 5.937959 5.570266 3.895444 19 H 4.842627 1.749546 5.375425 3.495397 1.106814 11 12 13 14 15 11 C 0.000000 12 H 2.770009 0.000000 13 H 4.694560 2.484154 0.000000 14 H 1.106725 3.517491 5.396807 0.000000 15 O 1.431924 3.795305 5.520190 2.079115 0.000000 16 O 3.657361 6.152371 7.413041 3.686350 2.583905 17 S 2.717789 4.882370 6.004889 3.097651 1.702544 18 H 1.108769 2.475237 4.779636 1.803397 1.993370 19 H 2.846550 4.949565 5.917057 2.459073 3.000824 16 17 18 19 16 O 0.000000 17 S 1.458120 0.000000 18 H 4.475020 3.582557 0.000000 19 H 2.828592 2.469086 3.936452 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2796649 0.7208512 0.5926431 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6518303053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000469 -0.000211 -0.000091 Rot= 1.000000 -0.000107 -0.000121 0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755606126270E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.90D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.15D-08 Max=8.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000762986 0.000144519 0.000868377 2 6 -0.000516102 -0.000005630 -0.000184598 3 6 -0.000126447 -0.000237119 -0.000873876 4 6 -0.000027172 -0.000184184 -0.000657443 5 6 -0.000185036 -0.000028305 0.000042323 6 6 -0.000600939 0.000209582 0.000910421 7 1 -0.000023337 -0.000022255 -0.000159086 8 1 -0.000072674 0.000038460 0.000144908 9 1 -0.000052760 -0.000001675 -0.000027623 10 6 -0.000104005 -0.000520928 -0.001096168 11 6 -0.000016972 -0.000202839 -0.000531948 12 1 -0.000002092 -0.000000813 0.000005486 13 1 -0.000046765 0.000027759 0.000146976 14 1 -0.000022396 -0.000016488 -0.000040008 15 8 0.000277042 -0.000127261 -0.000334527 16 8 0.000344882 0.000824983 0.001806214 17 16 0.001976335 0.000238488 0.000119233 18 1 0.000000672 -0.000017479 -0.000048340 19 1 -0.000039247 -0.000118815 -0.000090320 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976335 RMS 0.000502522 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010188903 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 7.79770 # 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 -2.884597 -1.103145 -0.296610 2 6 0 -1.637376 -1.559989 0.136800 3 6 0 -0.623985 -0.638682 0.431732 4 6 0 -0.873614 0.745413 0.311857 5 6 0 -2.129262 1.193414 -0.107907 6 6 0 -3.130496 0.268365 -0.419973 7 1 0 0.900046 -2.159157 0.759490 8 1 0 -3.667779 -1.819506 -0.542623 9 1 0 -1.452195 -2.627687 0.235774 10 6 0 0.749982 -1.066366 0.781058 11 6 0 0.274719 1.685925 0.553123 12 1 0 -2.324753 2.260480 -0.207513 13 1 0 -4.102696 0.617367 -0.764187 14 1 0 0.626203 1.664628 1.602414 15 8 0 1.359908 1.344977 -0.316219 16 8 0 3.206031 -0.427135 0.027660 17 16 0 1.845898 -0.277953 -0.476856 18 1 0 0.056004 2.734738 0.267380 19 1 0 1.041559 -0.763451 1.805153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397180 0.000000 3 C 2.420036 1.400983 0.000000 4 C 2.798473 2.434924 1.411526 0.000000 5 C 2.424938 2.807679 2.431799 1.397697 0.000000 6 C 1.398829 2.425341 2.798345 2.420055 1.398418 7 H 4.068665 2.680533 2.177600 3.432605 4.600959 8 H 1.089527 2.156734 3.407109 3.887969 3.410821 9 H 2.158573 1.088149 2.163440 3.423208 3.895812 10 C 3.791159 2.521549 1.480786 2.477652 3.766552 11 C 4.299097 3.790170 2.495236 1.503809 2.541388 12 H 3.411060 3.897052 3.421460 2.161244 1.089388 13 H 2.159295 3.410346 3.887071 3.406059 2.158003 14 H 4.857219 4.203566 2.870315 2.181730 3.277168 15 O 4.899950 4.198543 2.903475 2.396368 3.498668 16 O 6.136602 4.975325 3.857077 4.254309 5.577626 17 S 4.805311 3.762099 2.656309 3.010829 4.254755 18 H 4.867707 4.618362 3.445194 2.196266 2.700353 19 H 4.466263 3.254929 2.162380 2.859107 4.188463 6 7 8 9 10 6 C 0.000000 7 H 4.850697 0.000000 8 H 2.159379 4.761920 0.000000 9 H 3.410838 2.454961 2.483520 0.000000 10 C 4.275756 1.103258 4.672897 2.754023 0.000000 11 C 3.814693 3.901062 5.388135 4.657273 2.802309 12 H 2.159371 5.555863 4.308399 4.985182 4.636720 13 H 1.088788 5.920989 2.485275 4.307605 5.363882 14 H 4.489141 3.925156 5.931160 4.960990 2.854519 15 O 4.618830 3.694264 5.944985 4.898437 2.718566 16 O 6.390279 2.975406 7.036560 5.156046 2.647338 17 S 5.006615 2.441745 5.725499 4.111753 1.845257 18 H 4.087693 4.990470 5.938333 5.570572 3.897930 19 H 4.839615 1.749695 5.367044 3.486709 1.107043 11 12 13 14 15 11 C 0.000000 12 H 2.768743 0.000000 13 H 4.694560 2.484107 0.000000 14 H 1.106800 3.512694 5.390737 0.000000 15 O 1.431655 3.798249 5.529027 2.078859 0.000000 16 O 3.651537 6.153710 7.425328 3.675709 2.582015 17 S 2.717771 4.889838 6.022452 3.095907 1.701732 18 H 1.108825 2.473550 4.779350 1.803490 1.993035 19 H 2.855708 4.952478 5.913673 2.471678 3.007829 16 17 18 19 16 O 0.000000 17 S 1.458339 0.000000 18 H 4.469628 3.582445 0.000000 19 H 2.820908 2.467839 3.946313 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2890542 0.7184469 0.5905284 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5707860739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 -0.000209 -0.000107 Rot= 1.000000 -0.000124 -0.000121 0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758207243168E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.55D-08 Max=9.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000666441 0.000135865 0.000771793 2 6 -0.000456314 0.000002478 -0.000189386 3 6 -0.000113225 -0.000205043 -0.000797032 4 6 -0.000038716 -0.000158301 -0.000561402 5 6 -0.000182248 -0.000017244 0.000104536 6 6 -0.000540150 0.000196078 0.000854095 7 1 -0.000021470 -0.000015882 -0.000151923 8 1 -0.000062677 0.000034423 0.000127066 9 1 -0.000046307 -0.000000750 -0.000029102 10 6 -0.000086250 -0.000475248 -0.001040120 11 6 -0.000008990 -0.000185874 -0.000498534 12 1 -0.000004221 0.000000178 0.000014013 13 1 -0.000040846 0.000025136 0.000136228 14 1 -0.000013058 -0.000016236 -0.000038495 15 8 0.000164556 -0.000147390 -0.000453749 16 8 0.000260618 0.000709993 0.001771678 17 16 0.001889635 0.000245568 0.000112980 18 1 0.000000737 -0.000015321 -0.000043308 19 1 -0.000034636 -0.000112429 -0.000089337 ------------------------------------------------------------------- Cartesian Forces: Max 0.001889635 RMS 0.000472785 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010789360 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 8.06684 # 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 -2.893143 -1.101250 -0.287187 2 6 0 -1.642679 -1.560275 0.134380 3 6 0 -0.625098 -0.640991 0.421769 4 6 0 -0.873773 0.743435 0.305151 5 6 0 -2.131543 1.193634 -0.106156 6 6 0 -3.137414 0.270688 -0.409137 7 1 0 0.896991 -2.165236 0.736619 8 1 0 -3.680119 -1.816174 -0.525080 9 1 0 -1.458582 -2.628365 0.231216 10 6 0 0.748681 -1.072286 0.767673 11 6 0 0.274680 1.683609 0.546749 12 1 0 -2.325599 2.261062 -0.204759 13 1 0 -4.111941 0.621549 -0.744731 14 1 0 0.624801 1.662145 1.596550 15 8 0 1.361021 1.343472 -0.321147 16 8 0 3.209063 -0.420612 0.045205 17 16 0 1.854634 -0.276710 -0.476552 18 1 0 0.056034 2.732470 0.260966 19 1 0 1.037421 -0.779422 1.795736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397170 0.000000 3 C 2.420431 1.401123 0.000000 4 C 2.798496 2.434637 1.411408 0.000000 5 C 2.424726 2.807287 2.431857 1.397797 0.000000 6 C 1.398840 2.425298 2.798802 2.420282 1.398357 7 H 4.067599 2.679289 2.176972 3.432512 4.600467 8 H 1.089514 2.156742 3.407453 3.887989 3.410649 9 H 2.158422 1.088156 2.163484 3.422937 3.895429 10 C 3.791629 2.521466 1.480856 2.478533 3.767447 11 C 4.299534 3.790659 2.495794 1.503743 2.540920 12 H 3.410871 3.896667 3.421425 2.161249 1.089396 13 H 2.159363 3.410344 3.887519 3.406294 2.158016 14 H 4.853942 4.202784 2.871723 2.181162 3.273552 15 O 4.906703 4.202554 2.904253 2.397207 3.502382 16 O 6.149038 4.984594 3.858906 4.253484 5.581287 17 S 4.822563 3.775178 2.662471 3.015952 4.264823 18 H 4.867805 4.618366 3.445292 2.196077 2.699683 19 H 4.459987 3.248503 2.161231 2.862447 4.189568 6 7 8 9 10 6 C 0.000000 7 H 4.850042 0.000000 8 H 2.159390 4.760637 0.000000 9 H 3.410723 2.453293 2.483317 0.000000 10 C 4.276704 1.103403 4.673205 2.753393 0.000000 11 C 3.814768 3.903451 5.388668 4.657991 2.805075 12 H 2.159260 5.555483 4.308269 4.984805 4.637675 13 H 1.088774 5.920301 2.485399 4.307520 5.364894 14 H 4.484774 3.932227 5.927255 4.961159 2.859982 15 O 4.625422 3.693945 5.952986 4.902117 2.719628 16 O 6.400163 2.977825 7.052209 5.166786 2.645773 17 S 5.022423 2.440368 5.745067 4.124150 1.845039 18 H 4.087483 4.992092 5.938592 5.570772 3.900344 19 H 4.836677 1.749837 5.358753 3.477980 1.107274 11 12 13 14 15 11 C 0.000000 12 H 2.767611 0.000000 13 H 4.694501 2.484067 0.000000 14 H 1.106855 3.508316 5.385273 0.000000 15 O 1.431458 3.800879 5.536597 2.078734 0.000000 16 O 3.645530 6.155188 7.436881 3.663735 2.580981 17 S 2.717766 4.897806 6.039769 3.093445 1.700822 18 H 1.108868 2.472105 4.779062 1.803574 1.992778 19 H 2.865007 4.955445 5.910383 2.484186 3.015393 16 17 18 19 16 O 0.000000 17 S 1.458566 0.000000 18 H 4.464310 3.582466 0.000000 19 H 2.812317 2.466547 3.956264 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2980954 0.7161584 0.5885265 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4958187715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000403 -0.000206 -0.000122 Rot= 1.000000 -0.000139 -0.000122 0.000049 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760640632658E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.76D-08 Max=9.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000581640 0.000129313 0.000683059 2 6 -0.000402988 0.000008263 -0.000198786 3 6 -0.000100134 -0.000178384 -0.000728401 4 6 -0.000043991 -0.000136937 -0.000479570 5 6 -0.000173933 -0.000007303 0.000157368 6 6 -0.000485124 0.000185138 0.000805636 7 1 -0.000019984 -0.000010868 -0.000143867 8 1 -0.000054326 0.000030792 0.000110866 9 1 -0.000040709 0.000000030 -0.000031184 10 6 -0.000072058 -0.000437333 -0.000979750 11 6 0.000001929 -0.000171011 -0.000471343 12 1 -0.000005342 0.000000945 0.000021312 13 1 -0.000035409 0.000022910 0.000127350 14 1 -0.000005196 -0.000015561 -0.000037601 15 8 0.000078640 -0.000168395 -0.000547288 16 8 0.000181418 0.000639082 0.001724273 17 16 0.001788592 0.000229151 0.000114742 18 1 0.000001170 -0.000013667 -0.000039507 19 1 -0.000030917 -0.000106165 -0.000087310 ------------------------------------------------------------------- Cartesian Forces: Max 0.001788592 RMS 0.000445705 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011438133 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 8.33601 # 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 -2.901132 -1.099327 -0.278330 2 6 0 -1.647628 -1.560481 0.131651 3 6 0 -0.626142 -0.643149 0.412055 4 6 0 -0.873986 0.741602 0.299066 5 6 0 -2.133885 1.193958 -0.103632 6 6 0 -3.144021 0.273056 -0.398224 7 1 0 0.893991 -2.171119 0.713599 8 1 0 -3.691567 -1.812850 -0.508786 9 1 0 -1.464476 -2.628962 0.226011 10 6 0 0.747463 -1.078099 0.754279 11 6 0 0.274816 1.681337 0.540311 12 1 0 -2.326703 2.261754 -0.200736 13 1 0 -4.120773 0.625733 -0.725296 14 1 0 0.624489 1.659620 1.590296 15 8 0 1.361391 1.341672 -0.327249 16 8 0 3.211575 -0.414251 0.063378 17 16 0 1.863366 -0.275515 -0.476228 18 1 0 0.056184 2.730275 0.254680 19 1 0 1.033567 -0.795435 1.786177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397148 0.000000 3 C 2.420808 1.401270 0.000000 4 C 2.798522 2.434365 1.411287 0.000000 5 C 2.424529 2.806909 2.431909 1.397904 0.000000 6 C 1.398858 2.425246 2.799232 2.420497 1.398292 7 H 4.066402 2.677941 2.176333 3.432423 4.599961 8 H 1.089501 2.156743 3.407782 3.888009 3.410486 9 H 2.158269 1.088164 2.163532 3.422677 3.895060 10 C 3.791962 2.521273 1.480908 2.479441 3.768344 11 C 4.299874 3.791065 2.496279 1.503678 2.540481 12 H 3.410697 3.896293 3.421386 2.161261 1.089402 13 H 2.159429 3.410328 3.887940 3.406518 2.158025 14 H 4.851140 4.202286 2.873165 2.180702 3.270300 15 O 4.912227 4.205624 2.904543 2.397763 3.505535 16 O 6.160462 4.993031 3.860317 4.252453 5.584637 17 S 4.839243 3.787840 2.668680 3.021374 4.275066 18 H 4.867820 4.618300 3.445334 2.195907 2.699085 19 H 4.453807 3.242153 2.160101 2.865789 4.190682 6 7 8 9 10 6 C 0.000000 7 H 4.849298 0.000000 8 H 2.159406 4.759194 0.000000 9 H 3.410609 2.451476 2.483123 0.000000 10 C 4.277562 1.103548 4.673348 2.752620 0.000000 11 C 3.814781 3.905743 5.389076 4.658605 2.807786 12 H 2.159151 5.555110 4.308149 4.984441 4.638660 13 H 1.088761 5.919516 2.485514 4.307428 5.365809 14 H 4.480898 3.939009 5.923895 4.961551 2.865162 15 O 4.630952 3.693444 5.959559 4.904850 2.720644 16 O 6.409296 2.980028 7.066600 5.176568 2.643840 17 S 5.037950 2.438994 5.763830 4.135987 1.844866 18 H 4.087239 4.993615 5.938729 5.570875 3.902714 19 H 4.833790 1.749975 5.350596 3.469317 1.107505 11 12 13 14 15 11 C 0.000000 12 H 2.766575 0.000000 13 H 4.694387 2.484032 0.000000 14 H 1.106893 3.504268 5.380372 0.000000 15 O 1.431320 3.803234 5.543026 2.078724 0.000000 16 O 3.639163 6.156564 7.447611 3.650402 2.580511 17 S 2.717740 4.906149 6.056748 3.090321 1.699843 18 H 1.108898 2.470843 4.778747 1.803647 1.992592 19 H 2.874419 4.958391 5.907152 2.496600 3.023452 16 17 18 19 16 O 0.000000 17 S 1.458798 0.000000 18 H 4.458826 3.582583 0.000000 19 H 2.803044 2.465230 3.966282 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3067910 0.7139986 0.5866488 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4277074932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000371 -0.000201 -0.000134 Rot= 1.000000 -0.000154 -0.000121 0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762925622701E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.87D-08 Max=9.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000507826 0.000124394 0.000602569 2 6 -0.000356370 0.000012519 -0.000209663 3 6 -0.000087783 -0.000156084 -0.000666972 4 6 -0.000045424 -0.000119328 -0.000409546 5 6 -0.000162439 0.000001413 0.000201318 6 6 -0.000435574 0.000175980 0.000762488 7 1 -0.000018746 -0.000006928 -0.000135460 8 1 -0.000047339 0.000027611 0.000096345 9 1 -0.000035950 0.000000752 -0.000033395 10 6 -0.000060510 -0.000405203 -0.000918231 11 6 0.000013751 -0.000158274 -0.000448279 12 1 -0.000005743 0.000001463 0.000027435 13 1 -0.000030450 0.000020984 0.000119728 14 1 0.000001320 -0.000014674 -0.000037133 15 8 0.000012293 -0.000189361 -0.000618817 16 8 0.000109933 0.000597084 0.001666896 17 16 0.001682967 0.000200161 0.000121879 18 1 0.000001800 -0.000012411 -0.000036563 19 1 -0.000027911 -0.000100098 -0.000084600 ------------------------------------------------------------------- Cartesian Forces: Max 0.001682967 RMS 0.000420923 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012116467 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 8.60518 # 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 -2.908586 -1.097369 -0.270054 2 6 0 -1.652236 -1.560614 0.128590 3 6 0 -0.627112 -0.645180 0.402595 4 6 0 -0.874216 0.739895 0.293564 5 6 0 -2.136235 1.194384 -0.100380 6 6 0 -3.150312 0.275477 -0.387241 7 1 0 0.891030 -2.176826 0.690600 8 1 0 -3.702175 -1.809521 -0.493751 9 1 0 -1.469911 -2.629490 0.220121 10 6 0 0.746316 -1.083824 0.740973 11 6 0 0.275145 1.679103 0.533801 12 1 0 -2.327981 2.262555 -0.195507 13 1 0 -4.129194 0.629941 -0.705859 14 1 0 0.625202 1.657103 1.583674 15 8 0 1.361118 1.339556 -0.334410 16 8 0 3.213564 -0.407862 0.082033 17 16 0 1.872022 -0.274430 -0.475858 18 1 0 0.056482 2.728133 0.248454 19 1 0 1.029947 -0.811437 1.776558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397115 0.000000 3 C 2.421169 1.401420 0.000000 4 C 2.798548 2.434106 1.411163 0.000000 5 C 2.424345 2.806545 2.431960 1.398014 0.000000 6 C 1.398882 2.425189 2.799640 2.420700 1.398224 7 H 4.065116 2.676523 2.175693 3.432345 4.599461 8 H 1.089488 2.156737 3.408099 3.888025 3.410330 9 H 2.158113 1.088171 2.163584 3.422427 3.894704 10 C 3.792186 2.520991 1.480950 2.480373 3.769245 11 C 4.300131 3.791406 2.496713 1.503614 2.540058 12 H 3.410536 3.895933 3.421346 2.161276 1.089406 13 H 2.159493 3.410302 3.888340 3.406731 2.158028 14 H 4.848824 4.202106 2.874673 2.180346 3.267367 15 O 4.916617 4.207810 2.904379 2.398055 3.508180 16 O 6.170908 5.000701 3.861330 4.251122 5.587559 17 S 4.855286 3.800003 2.674847 3.026994 4.285385 18 H 4.867746 4.618164 3.445330 2.195751 2.698533 19 H 4.447743 3.235918 2.158995 2.869101 4.191768 6 7 8 9 10 6 C 0.000000 7 H 4.848502 0.000000 8 H 2.159425 4.757639 0.000000 9 H 3.410494 2.449551 2.482935 0.000000 10 C 4.278350 1.103690 4.673356 2.751733 0.000000 11 C 3.814739 3.907952 5.389382 4.659140 2.810461 12 H 2.159044 5.554757 4.308035 4.984089 4.639672 13 H 1.088749 5.918673 2.485621 4.307333 5.366648 14 H 4.477488 3.945536 5.921096 4.962223 2.870104 15 O 4.635521 3.692773 5.964815 4.906686 2.721618 16 O 6.417638 2.982239 7.079804 5.185522 2.641673 17 S 5.053126 2.437638 5.781739 4.147194 1.844725 18 H 4.086949 4.995056 5.938744 5.570889 3.905056 19 H 4.830939 1.750111 5.342607 3.460795 1.107736 11 12 13 14 15 11 C 0.000000 12 H 2.765605 0.000000 13 H 4.694220 2.484001 0.000000 14 H 1.106914 3.500478 5.375994 0.000000 15 O 1.431230 3.805348 5.548429 2.078811 0.000000 16 O 3.632330 6.157668 7.457473 3.635742 2.580397 17 S 2.717667 4.914765 6.073334 3.086592 1.698818 18 H 1.108919 2.469721 4.778390 1.803708 1.992474 19 H 2.883914 4.961265 5.903956 2.508927 3.031936 16 17 18 19 16 O 0.000000 17 S 1.459034 0.000000 18 H 4.453013 3.582764 0.000000 19 H 2.793291 2.463908 3.976342 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3151476 0.7119711 0.5848997 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3667307116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000339 -0.000195 -0.000146 Rot= 1.000000 -0.000166 -0.000120 0.000047 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765077973612E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.94D-08 Max=9.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000443933 0.000120585 0.000530435 2 6 -0.000316036 0.000015716 -0.000219943 3 6 -0.000076487 -0.000137323 -0.000611883 4 6 -0.000044436 -0.000104791 -0.000349633 5 6 -0.000149226 0.000008769 0.000236917 6 6 -0.000391038 0.000167867 0.000723066 7 1 -0.000017671 -0.000003816 -0.000127098 8 1 -0.000041474 0.000024867 0.000083483 9 1 -0.000031948 0.000001463 -0.000035426 10 6 -0.000050919 -0.000377494 -0.000857915 11 6 0.000025304 -0.000147380 -0.000428052 12 1 -0.000005640 0.000001735 0.000032447 13 1 -0.000025955 0.000019269 0.000112971 14 1 0.000006617 -0.000013693 -0.000036947 15 8 -0.000038874 -0.000209130 -0.000671179 16 8 0.000046542 0.000572985 0.001602544 17 16 0.001578109 0.000166127 0.000131945 18 1 0.000002511 -0.000011455 -0.000034234 19 1 -0.000025446 -0.000094301 -0.000081498 ------------------------------------------------------------------- Cartesian Forces: Max 0.001602544 RMS 0.000398169 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012807849 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 = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 8.87436 # 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 -2.915537 -1.095374 -0.262353 2 6 0 -1.656524 -1.560682 0.125195 3 6 0 -0.628006 -0.647103 0.393389 4 6 0 -0.874437 0.738295 0.288605 5 6 0 -2.138555 1.194904 -0.096453 6 6 0 -3.156284 0.277954 -0.376200 7 1 0 0.888095 -2.182372 0.667737 8 1 0 -3.712005 -1.806182 -0.479944 9 1 0 -1.474931 -2.629956 0.213551 10 6 0 0.745233 -1.089478 0.727817 11 6 0 0.275672 1.676902 0.527214 12 1 0 -2.329362 2.263460 -0.189158 13 1 0 -4.137209 0.634182 -0.686418 14 1 0 0.626859 1.654629 1.576713 15 8 0 1.360293 1.337117 -0.342512 16 8 0 3.215031 -0.401319 0.101040 17 16 0 1.880557 -0.273493 -0.475423 18 1 0 0.056940 2.726030 0.242234 19 1 0 1.026519 -0.827393 1.766940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397074 0.000000 3 C 2.421516 1.401572 0.000000 4 C 2.798569 2.433857 1.411041 0.000000 5 C 2.424169 2.806195 2.432014 1.398126 0.000000 6 C 1.398910 2.425130 2.800033 2.420890 1.398152 7 H 4.063773 2.675059 2.175059 3.432281 4.598977 8 H 1.089475 2.156726 3.408405 3.888037 3.410180 9 H 2.157956 1.088178 2.163638 3.422184 3.894362 10 C 3.792322 2.520640 1.480987 2.481329 3.770153 11 C 4.300319 3.791695 2.497106 1.503551 2.539640 12 H 3.410385 3.895586 3.421308 2.161295 1.089410 13 H 2.159554 3.410269 3.888724 3.406933 2.158028 14 H 4.846983 4.202257 2.876266 2.180086 3.264712 15 O 4.919975 4.209177 2.903793 2.398106 3.510371 16 O 6.180423 5.007670 3.861970 4.249429 5.589975 17 S 4.870667 3.811632 2.680915 3.032728 4.295703 18 H 4.867582 4.617960 3.445290 2.195610 2.698009 19 H 4.441807 3.229824 2.157916 2.872366 4.192805 6 7 8 9 10 6 C 0.000000 7 H 4.847681 0.000000 8 H 2.159447 4.756008 0.000000 9 H 3.410381 2.447551 2.482749 0.000000 10 C 4.279084 1.103828 4.673256 2.750758 0.000000 11 C 3.814648 3.910090 5.389602 4.659616 2.813110 12 H 2.158940 5.554433 4.307928 4.983749 4.640709 13 H 1.088736 5.917803 2.485720 4.307234 5.367430 14 H 4.474514 3.951842 5.918850 4.963204 2.874849 15 O 4.639228 3.691934 5.968871 4.907685 2.722548 16 O 6.425172 2.984615 7.091898 5.193768 2.639378 17 S 5.067910 2.436312 5.798785 4.157752 1.844608 18 H 4.086606 4.996426 5.938639 5.570820 3.907383 19 H 4.828114 1.750250 5.334804 3.452463 1.107965 11 12 13 14 15 11 C 0.000000 12 H 2.764678 0.000000 13 H 4.694005 2.483974 0.000000 14 H 1.106923 3.496887 5.372096 0.000000 15 O 1.431181 3.807254 5.552919 2.078981 0.000000 16 O 3.624977 6.158373 7.466444 3.619830 2.580495 17 S 2.717531 4.923565 6.089490 3.082316 1.697765 18 H 1.108930 2.468706 4.777982 1.803758 1.992419 19 H 2.893473 4.964034 5.900784 2.521179 3.040772 16 17 18 19 16 O 0.000000 17 S 1.459271 0.000000 18 H 4.446772 3.582980 0.000000 19 H 2.783226 2.462595 3.986430 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3231716 0.7100746 0.5832792 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3128522018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000177 -0.000119 0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767110654946E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.77D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000388824 0.000117448 0.000466542 2 6 -0.000281298 0.000018127 -0.000228343 3 6 -0.000066329 -0.000121496 -0.000562493 4 6 -0.000041879 -0.000092722 -0.000298568 5 6 -0.000135199 0.000014681 0.000264749 6 6 -0.000351020 0.000160219 0.000686382 7 1 -0.000016702 -0.000001321 -0.000119040 8 1 -0.000036527 0.000022525 0.000072218 9 1 -0.000028602 0.000002179 -0.000037084 10 6 -0.000042849 -0.000353256 -0.000800272 11 6 0.000035876 -0.000137946 -0.000409847 12 1 -0.000005191 0.000001779 0.000036405 13 1 -0.000021891 0.000017696 0.000106831 14 1 0.000010812 -0.000012671 -0.000036925 15 8 -0.000077689 -0.000226660 -0.000706677 16 8 -0.000009111 0.000559078 0.001533765 17 16 0.001476602 0.000131905 0.000142956 18 1 0.000003219 -0.000010723 -0.000032365 19 1 -0.000023397 -0.000088841 -0.000078235 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533765 RMS 0.000377154 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013507090 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 9.14356 # 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 -2.922021 -1.093340 -0.255201 2 6 0 -1.660520 -1.560689 0.121482 3 6 0 -0.628825 -0.648933 0.384429 4 6 0 -0.874627 0.736786 0.284140 5 6 0 -2.140813 1.195508 -0.091913 6 6 0 -3.161945 0.280482 -0.365116 7 1 0 0.885181 -2.187770 0.645076 8 1 0 -3.721127 -1.802828 -0.467303 9 1 0 -1.479583 -2.630365 0.206337 10 6 0 0.744207 -1.095074 0.714848 11 6 0 0.276393 1.674731 0.520550 12 1 0 -2.330790 2.264456 -0.181789 13 1 0 -4.144824 0.638457 -0.666982 14 1 0 0.629363 1.652228 1.569443 15 8 0 1.358999 1.334360 -0.351430 16 8 0 3.215987 -0.394544 0.120293 17 16 0 1.888940 -0.272717 -0.474913 18 1 0 0.057563 2.723952 0.235977 19 1 0 1.023252 -0.843283 1.757357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397029 0.000000 3 C 2.421853 1.401725 0.000000 4 C 2.798584 2.433614 1.410920 0.000000 5 C 2.424000 2.805858 2.432072 1.398238 0.000000 6 C 1.398940 2.425070 2.800416 2.421068 1.398078 7 H 4.062396 2.673570 2.174435 3.432234 4.598517 8 H 1.089463 2.156710 3.408702 3.888041 3.410033 9 H 2.157798 1.088185 2.163695 3.421949 3.894032 10 C 3.792390 2.520236 1.481024 2.482306 3.771070 11 C 4.300449 3.791943 2.497471 1.503488 2.539223 12 H 3.410241 3.895250 3.421276 2.161314 1.089413 13 H 2.159614 3.410232 3.889099 3.407124 2.158025 14 H 4.845595 4.202736 2.877957 2.179913 3.262295 15 O 4.922410 4.209804 2.902824 2.397943 3.512167 16 O 6.189059 5.014002 3.862260 4.247337 5.591833 17 S 4.885390 3.822724 2.686847 3.038513 4.305959 18 H 4.867330 4.617691 3.445218 2.195479 2.697501 19 H 4.436001 3.223878 2.156864 2.875576 4.193779 6 7 8 9 10 6 C 0.000000 7 H 4.846853 0.000000 8 H 2.159469 4.754328 0.000000 9 H 3.410269 2.445504 2.482565 0.000000 10 C 4.279778 1.103960 4.673072 2.749717 0.000000 11 C 3.814512 3.912166 5.389753 4.660046 2.815745 12 H 2.158838 5.554142 4.307825 4.983420 4.641768 13 H 1.088724 5.916925 2.485812 4.307133 5.368166 14 H 4.471937 3.957965 5.917136 4.964505 2.879443 15 O 4.642174 3.690926 5.971855 4.907922 2.723430 16 O 6.431897 2.987259 7.102962 5.201410 2.637031 17 S 5.082275 2.435023 5.814993 4.167679 1.844510 18 H 4.086208 4.997733 5.938421 5.570674 3.909701 19 H 4.825310 1.750393 5.327192 3.444344 1.108192 11 12 13 14 15 11 C 0.000000 12 H 2.763777 0.000000 13 H 4.693747 2.483950 0.000000 14 H 1.106919 3.493443 5.368630 0.000000 15 O 1.431166 3.808990 5.556611 2.079221 0.000000 16 O 3.617086 6.158593 7.474519 3.602768 2.580704 17 S 2.717316 4.932473 6.105197 3.077554 1.696697 18 H 1.108934 2.467772 4.777519 1.803795 1.992423 19 H 2.903082 4.966683 5.897626 2.533385 3.049892 16 17 18 19 16 O 0.000000 17 S 1.459509 0.000000 18 H 4.440050 3.583202 0.000000 19 H 2.772982 2.461299 3.996539 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3308689 0.7083049 0.5817841 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2658222201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000281 -0.000183 -0.000165 Rot= 1.000000 -0.000187 -0.000118 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769034153072E-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000341373 0.000114609 0.000410598 2 6 -0.000251452 0.000019937 -0.000234206 3 6 -0.000057302 -0.000108105 -0.000518161 4 6 -0.000038325 -0.000082662 -0.000255366 5 6 -0.000120962 0.000019125 0.000285393 6 6 -0.000315025 0.000152683 0.000651800 7 1 -0.000015806 0.000000738 -0.000111436 8 1 -0.000032322 0.000020538 0.000062462 9 1 -0.000025806 0.000002893 -0.000038270 10 6 -0.000035954 -0.000331796 -0.000746175 11 6 0.000045062 -0.000129600 -0.000393135 12 1 -0.000004511 0.000001624 0.000039371 13 1 -0.000018223 0.000016221 0.000101151 14 1 0.000014017 -0.000011632 -0.000036960 15 8 -0.000106125 -0.000241213 -0.000727290 16 8 -0.000058078 0.000550199 0.001462206 17 16 0.001379987 0.000100340 0.000153862 18 1 0.000003870 -0.000010151 -0.000030853 19 1 -0.000021672 -0.000083748 -0.000074991 ------------------------------------------------------------------- Cartesian Forces: Max 0.001462206 RMS 0.000357579 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014228231 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 9.41276 # 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 -2.928078 -1.091271 -0.248560 2 6 0 -1.664252 -1.560642 0.117480 3 6 0 -0.629569 -0.650687 0.375703 4 6 0 -0.874772 0.735352 0.280117 5 6 0 -2.142985 1.196183 -0.086828 6 6 0 -3.167303 0.283056 -0.354004 7 1 0 0.882285 -2.193034 0.622641 8 1 0 -3.729611 -1.799458 -0.455738 9 1 0 -1.483917 -2.630721 0.198537 10 6 0 0.743232 -1.100625 0.702080 11 6 0 0.277299 1.672588 0.513808 12 1 0 -2.332215 2.265529 -0.173510 13 1 0 -4.152052 0.642761 -0.647559 14 1 0 0.632610 1.649928 1.561893 15 8 0 1.357320 1.331300 -0.361038 16 8 0 3.216440 -0.387497 0.139702 17 16 0 1.897153 -0.272103 -0.474324 18 1 0 0.058346 2.721891 0.229644 19 1 0 1.020120 -0.859108 1.747829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396979 0.000000 3 C 2.422181 1.401879 0.000000 4 C 2.798592 2.433376 1.410803 0.000000 5 C 2.423835 2.805532 2.432137 1.398348 0.000000 6 C 1.398971 2.425011 2.800792 2.421235 1.398003 7 H 4.061003 2.672070 2.173825 3.432202 4.598086 8 H 1.089452 2.156692 3.408992 3.888039 3.409889 9 H 2.157639 1.088191 2.163754 3.421719 3.893713 10 C 3.792404 2.519792 1.481064 2.483304 3.771995 11 C 4.300531 3.792159 2.497817 1.503426 2.538799 12 H 3.410102 3.894925 3.421251 2.161334 1.089415 13 H 2.159672 3.410194 3.889468 3.407305 2.158019 14 H 4.844628 4.203530 2.879753 2.179817 3.260076 15 O 4.924037 4.209775 2.901515 2.397596 3.513628 16 O 6.196867 5.019753 3.862222 4.244823 5.593102 17 S 4.899476 3.833298 2.692619 3.044291 4.316101 18 H 4.866993 4.617360 3.445119 2.195358 2.696998 19 H 4.430321 3.218081 2.155840 2.878732 4.194689 6 7 8 9 10 6 C 0.000000 7 H 4.846031 0.000000 8 H 2.159492 4.752619 0.000000 9 H 3.410159 2.443429 2.482381 0.000000 10 C 4.280440 1.104085 4.672819 2.748626 0.000000 11 C 3.814339 3.914190 5.389847 4.660445 2.818377 12 H 2.158738 5.553886 4.307724 4.983101 4.642847 13 H 1.088712 5.916054 2.485898 4.307031 5.368867 14 H 4.469714 3.963949 5.915917 4.966124 2.883931 15 O 4.644467 3.689744 5.973900 4.907480 2.724258 16 O 6.437823 2.990230 7.113073 5.208538 2.634688 17 S 5.096213 2.433777 5.830406 4.177015 1.844426 18 H 4.085752 4.998981 5.938094 5.570458 3.912019 19 H 4.822525 1.750544 5.319766 3.436440 1.108418 11 12 13 14 15 11 C 0.000000 12 H 2.762888 0.000000 13 H 4.693450 2.483929 0.000000 14 H 1.106907 3.490097 5.365544 0.000000 15 O 1.431181 3.810593 5.559619 2.079518 0.000000 16 O 3.608664 6.158265 7.481704 3.584677 2.580956 17 S 2.717012 4.941419 6.120447 3.072369 1.695628 18 H 1.108931 2.466897 4.776999 1.803821 1.992482 19 H 2.912744 4.969211 5.894477 2.545584 3.059234 16 17 18 19 16 O 0.000000 17 S 1.459748 0.000000 18 H 4.432826 3.583404 0.000000 19 H 2.762665 2.460026 4.006676 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3382458 0.7066556 0.5804090 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2252538016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000255 -0.000177 -0.000174 Rot= 1.000000 -0.000196 -0.000117 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770856665760E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000300486 0.000111739 0.000362122 2 6 -0.000225875 0.000021285 -0.000237261 3 6 -0.000049346 -0.000096703 -0.000478317 4 6 -0.000034178 -0.000074299 -0.000219146 5 6 -0.000106942 0.000022145 0.000299406 6 6 -0.000282580 0.000145114 0.000618905 7 1 -0.000014964 0.000002508 -0.000104352 8 1 -0.000028711 0.000018860 0.000054110 9 1 -0.000023466 0.000003586 -0.000038954 10 6 -0.000029975 -0.000312573 -0.000695972 11 6 0.000052655 -0.000122016 -0.000377536 12 1 -0.000003684 0.000001302 0.000041428 13 1 -0.000014913 0.000014818 0.000095829 14 1 0.000016333 -0.000010581 -0.000036950 15 8 -0.000125708 -0.000252286 -0.000734810 16 8 -0.000100912 0.000542947 0.001389111 17 16 0.001288528 0.000072861 0.000163901 18 1 0.000004426 -0.000009684 -0.000029623 19 1 -0.000020203 -0.000079023 -0.000071889 ------------------------------------------------------------------- Cartesian Forces: Max 0.001389111 RMS 0.000339126 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 = 0.000000018 at pt 39 Maximum DWI gradient std dev = 0.014978644 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 9.68197 # 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 -2.933753 -1.089171 -0.242378 2 6 0 -1.667752 -1.560547 0.113221 3 6 0 -0.630244 -0.652378 0.367190 4 6 0 -0.874858 0.733978 0.276477 5 6 0 -2.145052 1.196913 -0.081270 6 6 0 -3.172371 0.285665 -0.342874 7 1 0 0.879405 -2.198175 0.600424 8 1 0 -3.737531 -1.796074 -0.445139 9 1 0 -1.487982 -2.631028 0.190220 10 6 0 0.742304 -1.106143 0.689506 11 6 0 0.278374 1.670473 0.506986 12 1 0 -2.333598 2.266661 -0.164436 13 1 0 -4.158910 0.647087 -0.628154 14 1 0 0.636491 1.647753 1.554094 15 8 0 1.355334 1.327960 -0.371213 16 8 0 3.216403 -0.380164 0.159197 17 16 0 1.905189 -0.271639 -0.473655 18 1 0 0.059277 2.719838 0.223197 19 1 0 1.017099 -0.874880 1.738357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396927 0.000000 3 C 2.422502 1.402032 0.000000 4 C 2.798594 2.433141 1.410690 0.000000 5 C 2.423673 2.805215 2.432208 1.398458 0.000000 6 C 1.399004 2.424954 2.801165 2.421393 1.397926 7 H 4.059604 2.670570 2.173230 3.432186 4.597681 8 H 1.089441 2.156670 3.409275 3.888031 3.409745 9 H 2.157479 1.088198 2.163814 3.421494 3.893402 10 C 3.792373 2.519317 1.481107 2.484321 3.772929 11 C 4.300575 3.792353 2.498152 1.503363 2.538365 12 H 3.409967 3.894608 3.421233 2.161353 1.089416 13 H 2.159728 3.410155 3.889833 3.407477 2.158012 14 H 4.844039 4.204621 2.881659 2.179786 3.258013 15 O 4.924976 4.209180 2.899913 2.397097 3.514817 16 O 6.203900 5.024976 3.861872 4.241873 5.593764 17 S 4.912963 3.843385 2.698221 3.050020 4.326090 18 H 4.866574 4.616971 3.444998 2.195243 2.696492 19 H 4.424756 3.212418 2.154842 2.881843 4.195541 6 7 8 9 10 6 C 0.000000 7 H 4.845221 0.000000 8 H 2.159513 4.750894 0.000000 9 H 3.410051 2.441342 2.482197 0.000000 10 C 4.281077 1.104204 4.672510 2.747496 0.000000 11 C 3.814131 3.916173 5.389896 4.660822 2.821018 12 H 2.158640 5.553663 4.307626 4.982791 4.643943 13 H 1.088701 5.915196 2.485979 4.306928 5.369539 14 H 4.467796 3.969843 5.915146 4.968048 2.888365 15 O 4.646213 3.688389 5.975142 4.906448 2.725030 16 O 6.442968 2.993561 7.122305 5.215227 2.632383 17 S 5.109726 2.432575 5.845083 4.185815 1.844353 18 H 4.085240 5.000177 5.937667 5.570176 3.914346 19 H 4.819756 1.750704 5.312510 3.428734 1.108641 11 12 13 14 15 11 C 0.000000 12 H 2.762001 0.000000 13 H 4.693117 2.483911 0.000000 14 H 1.106887 3.486807 5.362780 0.000000 15 O 1.431220 3.812104 5.562058 2.079858 0.000000 16 O 3.599734 6.157349 7.488018 3.565688 2.581202 17 S 2.716612 4.950343 6.135243 3.066826 1.694565 18 H 1.108922 2.466066 4.776421 1.803837 1.992589 19 H 2.922466 4.971627 5.891334 2.557829 3.068744 16 17 18 19 16 O 0.000000 17 S 1.459988 0.000000 18 H 4.425105 3.583563 0.000000 19 H 2.752350 2.458780 4.016856 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3453089 0.7051195 0.5791467 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1906646683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000232 -0.000172 -0.000182 Rot= 1.000000 -0.000203 -0.000116 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772584324123E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000265229 0.000108702 0.000320503 2 6 -0.000203898 0.000022265 -0.000237480 3 6 -0.000042383 -0.000087009 -0.000442434 4 6 -0.000029791 -0.000067258 -0.000189112 5 6 -0.000093339 0.000023850 0.000307442 6 6 -0.000253308 0.000137356 0.000587343 7 1 -0.000014164 0.000004112 -0.000097793 8 1 -0.000025580 0.000017432 0.000047033 9 1 -0.000021503 0.000004245 -0.000039138 10 6 -0.000024743 -0.000295143 -0.000649637 11 6 0.000058543 -0.000114945 -0.000362718 12 1 -0.000002775 0.000000854 0.000042649 13 1 -0.000011911 0.000013463 0.000090791 14 1 0.000017865 -0.000009521 -0.000036817 15 8 -0.000137679 -0.000259666 -0.000730947 16 8 -0.000138329 0.000535185 0.001315148 17 16 0.001202306 0.000050015 0.000172796 18 1 0.000004864 -0.000009283 -0.000028612 19 1 -0.000018945 -0.000074655 -0.000069018 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315148 RMS 0.000321506 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015785768 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 9.95119 # 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 -2.939088 -1.087045 -0.236596 2 6 0 -1.671049 -1.560410 0.108743 3 6 0 -0.630851 -0.654016 0.358868 4 6 0 -0.874878 0.732650 0.273161 5 6 0 -2.147001 1.197685 -0.075306 6 6 0 -3.177166 0.288298 -0.331730 7 1 0 0.876542 -2.203206 0.578391 8 1 0 -3.744959 -1.792676 -0.435383 9 1 0 -1.491824 -2.631288 0.181458 10 6 0 0.741420 -1.111642 0.677108 11 6 0 0.279600 1.668387 0.500082 12 1 0 -2.334907 2.267835 -0.154682 13 1 0 -4.165414 0.651424 -0.608767 14 1 0 0.640896 1.645724 1.546071 15 8 0 1.353116 1.324367 -0.381836 16 8 0 3.215887 -0.372548 0.178726 17 16 0 1.913046 -0.271308 -0.472904 18 1 0 0.060343 2.717788 0.216601 19 1 0 1.014169 -0.890622 1.728931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396874 0.000000 3 C 2.422818 1.402185 0.000000 4 C 2.798590 2.432909 1.410581 0.000000 5 C 2.423512 2.804905 2.432286 1.398565 0.000000 6 C 1.399036 2.424897 2.801535 2.421544 1.397848 7 H 4.058208 2.669077 2.172651 3.432184 4.597302 8 H 1.089431 2.156647 3.409553 3.888017 3.409603 9 H 2.157320 1.088204 2.163874 3.421273 3.893099 10 C 3.792307 2.518816 1.481157 2.485358 3.773870 11 C 4.300587 3.792533 2.498483 1.503301 2.537917 12 H 3.409834 3.894299 3.421221 2.161372 1.089417 13 H 2.159783 3.410116 3.890196 3.407643 2.158003 14 H 4.843781 4.205984 2.883678 2.179810 3.256067 15 O 4.925344 4.208108 2.898063 2.396478 3.515797 16 O 6.210211 5.029718 3.861227 4.238483 5.593812 17 S 4.925898 3.853029 2.703650 3.055661 4.335898 18 H 4.866079 4.616527 3.444859 2.195132 2.695976 19 H 4.419290 3.206871 2.153868 2.884923 4.196343 6 7 8 9 10 6 C 0.000000 7 H 4.844425 0.000000 8 H 2.159534 4.749162 0.000000 9 H 3.409945 2.439255 2.482012 0.000000 10 C 4.281693 1.104317 4.672156 2.746337 0.000000 11 C 3.813894 3.918125 5.389910 4.661187 2.823681 12 H 2.158544 5.553468 4.307528 4.982488 4.645054 13 H 1.088690 5.914353 2.486055 4.306824 5.370186 14 H 4.466133 3.975701 5.914769 4.970261 2.892796 15 O 4.647515 3.686859 5.975717 4.904914 2.725743 16 O 6.447357 2.997262 7.130728 5.221538 2.630140 17 S 5.122826 2.431418 5.859095 4.194142 1.844288 18 H 4.084672 5.001325 5.937145 5.569835 3.916690 19 H 4.816998 1.750874 5.305399 3.421197 1.108862 11 12 13 14 15 11 C 0.000000 12 H 2.761105 0.000000 13 H 4.692751 2.483896 0.000000 14 H 1.106862 3.483531 5.360278 0.000000 15 O 1.431281 3.813561 5.564039 2.080229 0.000000 16 O 3.590330 6.155819 7.493483 3.545932 2.581408 17 S 2.716112 4.959196 6.149600 3.060987 1.693516 18 H 1.108908 2.465264 4.775784 1.803844 1.992740 19 H 2.932267 4.973948 5.888194 2.570180 3.078377 16 17 18 19 16 O 0.000000 17 S 1.460228 0.000000 18 H 4.416907 3.583661 0.000000 19 H 2.742098 2.457561 4.027102 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3520655 0.7036885 0.5779891 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1615186298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000209 -0.000114 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774221485403E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.95D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000234701 0.000105334 0.000285059 2 6 -0.000185009 0.000022945 -0.000235012 3 6 -0.000036306 -0.000078694 -0.000409991 4 6 -0.000025407 -0.000061306 -0.000164487 5 6 -0.000080347 0.000024379 0.000310123 6 6 -0.000226834 0.000129424 0.000556839 7 1 -0.000013400 0.000005647 -0.000091724 8 1 -0.000022835 0.000016204 0.000041093 9 1 -0.000019849 0.000004853 -0.000038847 10 6 -0.000020119 -0.000279129 -0.000606921 11 6 0.000062720 -0.000108200 -0.000348389 12 1 -0.000001828 0.000000317 0.000043119 13 1 -0.000009173 0.000012142 0.000085981 14 1 0.000018716 -0.000008458 -0.000036497 15 8 -0.000143169 -0.000263337 -0.000717350 16 8 -0.000170837 0.000525608 0.001240726 17 16 0.001121073 0.000031799 0.000180464 18 1 0.000005173 -0.000008920 -0.000027758 19 1 -0.000017867 -0.000070609 -0.000066428 ------------------------------------------------------------------- Cartesian Forces: Max 0.001240726 RMS 0.000304475 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016675387 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 10.22042 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.944124 -1.084898 -0.231154 2 6 0 -1.674173 -1.560236 0.104082 3 6 0 -0.631397 -0.655614 0.350707 4 6 0 -0.874823 0.731358 0.270110 5 6 0 -2.148823 1.198484 -0.069004 6 6 0 -3.181705 0.290947 -0.320575 7 1 0 0.873692 -2.208136 0.556493 8 1 0 -3.751964 -1.789268 -0.426341 9 1 0 -1.495486 -2.631504 0.172327 10 6 0 0.740573 -1.117133 0.664857 11 6 0 0.280959 1.666331 0.493089 12 1 0 -2.336116 2.269033 -0.144357 13 1 0 -4.171588 0.655760 -0.589391 14 1 0 0.645719 1.643861 1.537849 15 8 0 1.350735 1.320553 -0.392802 16 8 0 3.214904 -0.364663 0.198249 17 16 0 1.920731 -0.271092 -0.472073 18 1 0 0.061524 2.715735 0.209823 19 1 0 1.011312 -0.906369 1.719532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396820 0.000000 3 C 2.423130 1.402337 0.000000 4 C 2.798582 2.432679 1.410476 0.000000 5 C 2.423351 2.804601 2.432369 1.398671 0.000000 6 C 1.399067 2.424843 2.801904 2.421688 1.397769 7 H 4.056818 2.667596 2.172088 3.432193 4.596945 8 H 1.089422 2.156622 3.409827 3.887999 3.409460 9 H 2.157160 1.088210 2.163934 3.421056 3.892800 10 C 3.792212 2.518295 1.481213 2.486413 3.774817 11 C 4.300576 3.792704 2.498818 1.503239 2.537453 12 H 3.409701 3.893994 3.421216 2.161390 1.089418 13 H 2.159836 3.410077 3.890558 3.407803 2.157993 14 H 4.843808 4.207592 2.885813 2.179879 3.254198 15 O 4.925256 4.206650 2.896012 2.395770 3.516625 16 O 6.215847 5.034018 3.860301 4.234654 5.593248 17 S 4.938333 3.862276 2.708907 3.061187 4.345501 18 H 4.865511 4.616032 3.444703 2.195024 2.695445 19 H 4.413901 3.201414 2.152917 2.887989 4.197108 6 7 8 9 10 6 C 0.000000 7 H 4.843646 0.000000 8 H 2.159554 4.747431 0.000000 9 H 3.409839 2.437176 2.481826 0.000000 10 C 4.282293 1.104423 4.671763 2.745152 0.000000 11 C 3.813630 3.920057 5.389897 4.661548 2.826380 12 H 2.158448 5.553297 4.307429 4.982189 4.646178 13 H 1.088678 5.913527 2.486128 4.306721 5.370812 14 H 4.464672 3.981572 5.914730 4.972741 2.897275 15 O 4.648475 3.685156 5.975755 4.902968 2.726400 16 O 6.451016 3.001334 7.138408 5.227524 2.627974 17 S 5.135532 2.430304 5.872513 4.202062 1.844225 18 H 4.084048 5.002430 5.936535 5.569438 3.919062 19 H 4.814249 1.751055 5.298403 3.413790 1.109080 11 12 13 14 15 11 C 0.000000 12 H 2.760194 0.000000 13 H 4.692355 2.483881 0.000000 14 H 1.106833 3.480230 5.357980 0.000000 15 O 1.431358 3.814999 5.565668 2.080622 0.000000 16 O 3.580489 6.153663 7.498127 3.525537 2.581554 17 S 2.715510 4.967935 6.163535 3.054912 1.692487 18 H 1.108891 2.464480 4.775089 1.803844 1.992927 19 H 2.942170 4.976197 5.885051 2.582701 3.088097 16 17 18 19 16 O 0.000000 17 S 1.460470 0.000000 18 H 4.408264 3.583681 0.000000 19 H 2.731953 2.456370 4.037445 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3585231 0.7023544 0.5769278 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1372568417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775771068247E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000208135 0.000101577 0.000255051 2 6 -0.000168709 0.000023374 -0.000230074 3 6 -0.000031025 -0.000071512 -0.000380482 4 6 -0.000021232 -0.000056199 -0.000144516 5 6 -0.000068052 0.000023896 0.000308097 6 6 -0.000202835 0.000121310 0.000527138 7 1 -0.000012664 0.000007186 -0.000086089 8 1 -0.000020402 0.000015122 0.000036148 9 1 -0.000018446 0.000005401 -0.000038124 10 6 -0.000015988 -0.000264198 -0.000567446 11 6 0.000065251 -0.000101653 -0.000334283 12 1 -0.000000879 -0.000000273 0.000042921 13 1 -0.000006657 0.000010848 0.000081347 14 1 0.000018986 -0.000007399 -0.000035948 15 8 -0.000143226 -0.000263432 -0.000695597 16 8 -0.000198836 0.000513465 0.001166100 17 16 0.001044438 0.000017900 0.000186912 18 1 0.000005351 -0.000008572 -0.000027010 19 1 -0.000016939 -0.000066841 -0.000064145 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166100 RMS 0.000287838 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017673930 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 10.48965 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.948901 -1.082736 -0.225988 2 6 0 -1.677152 -1.560030 0.099274 3 6 0 -0.631884 -0.657180 0.342681 4 6 0 -0.874690 0.730090 0.267266 5 6 0 -2.150511 1.199297 -0.062426 6 6 0 -3.186006 0.293599 -0.309406 7 1 0 0.870856 -2.212974 0.534666 8 1 0 -3.758608 -1.785852 -0.417885 9 1 0 -1.499006 -2.631679 0.162896 10 6 0 0.739761 -1.122629 0.652718 11 6 0 0.282432 1.664308 0.486002 12 1 0 -2.337206 2.270239 -0.133565 13 1 0 -4.177452 0.660085 -0.570017 14 1 0 0.650861 1.642181 1.529449 15 8 0 1.348256 1.316549 -0.404014 16 8 0 3.213465 -0.356532 0.217738 17 16 0 1.928250 -0.270969 -0.471164 18 1 0 0.062801 2.713677 0.202834 19 1 0 1.008511 -0.922158 1.710133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396765 0.000000 3 C 2.423438 1.402487 0.000000 4 C 2.798570 2.432451 1.410375 0.000000 5 C 2.423191 2.804300 2.432456 1.398775 0.000000 6 C 1.399098 2.424789 2.802273 2.421829 1.397689 7 H 4.055438 2.666129 2.171539 3.432209 4.596604 8 H 1.089413 2.156596 3.410097 3.887978 3.409316 9 H 2.157000 1.088216 2.163994 3.420841 3.892505 10 C 3.792091 2.517755 1.481276 2.487488 3.775771 11 C 4.300546 3.792873 2.499164 1.503177 2.536971 12 H 3.409569 3.893693 3.421215 2.161407 1.089419 13 H 2.159889 3.410039 3.890920 3.407959 2.157982 14 H 4.844071 4.209418 2.888064 2.179982 3.252368 15 O 4.924817 4.204890 2.893806 2.395003 3.517357 16 O 6.220854 5.037914 3.859107 4.230391 5.592078 17 S 4.950322 3.871176 2.713999 3.066573 4.354887 18 H 4.864874 4.615489 3.444535 2.194917 2.694896 19 H 4.408567 3.196018 2.151984 2.891061 4.197851 6 7 8 9 10 6 C 0.000000 7 H 4.842880 0.000000 8 H 2.159573 4.745706 0.000000 9 H 3.409734 2.435112 2.481639 0.000000 10 C 4.282877 1.104524 4.671336 2.743945 0.000000 11 C 3.813342 3.921980 5.389862 4.661912 2.829128 12 H 2.158353 5.553142 4.307330 4.981894 4.647314 13 H 1.088667 5.912716 2.486198 4.306616 5.371419 14 H 4.463362 3.987506 5.914975 4.975467 2.901850 15 O 4.649183 3.683282 5.975378 4.900693 2.727002 16 O 6.453973 3.005768 7.145402 5.233229 2.625895 17 S 5.147865 2.429230 5.885411 4.209640 1.844164 18 H 4.083370 5.003494 5.935842 5.568991 3.921469 19 H 4.811504 1.751250 5.291488 3.406471 1.109298 11 12 13 14 15 11 C 0.000000 12 H 2.759260 0.000000 13 H 4.691930 2.483867 0.000000 14 H 1.106803 3.476869 5.355826 0.000000 15 O 1.431448 3.816451 5.567042 2.081027 0.000000 16 O 3.570254 6.150877 7.501981 3.504622 2.581623 17 S 2.714808 4.976528 6.177073 3.048659 1.691484 18 H 1.108872 2.463704 4.774336 1.803837 1.993144 19 H 2.952202 4.978398 5.881904 2.595456 3.097879 16 17 18 19 16 O 0.000000 17 S 1.460713 0.000000 18 H 4.399214 3.583614 0.000000 19 H 2.721948 2.455204 4.047915 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3646885 0.7011090 0.5759542 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1173237064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000179 -0.000161 -0.000205 Rot= 1.000000 -0.000217 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777234895931E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184845 0.000097391 0.000229731 2 6 -0.000154567 0.000023589 -0.000222939 3 6 -0.000026439 -0.000065240 -0.000353424 4 6 -0.000017420 -0.000051742 -0.000128463 5 6 -0.000056521 0.000022576 0.000301985 6 6 -0.000181014 0.000113054 0.000498016 7 1 -0.000011952 0.000008785 -0.000080819 8 1 -0.000018220 0.000014145 0.000032055 9 1 -0.000017246 0.000005880 -0.000037018 10 6 -0.000012254 -0.000250066 -0.000530767 11 6 0.000066247 -0.000095215 -0.000320162 12 1 0.000000047 -0.000000888 0.000042140 13 1 -0.000004328 0.000009573 0.000076851 14 1 0.000018775 -0.000006357 -0.000035150 15 8 -0.000138849 -0.000260182 -0.000667184 16 8 -0.000222638 0.000498378 0.001091438 17 16 0.000971961 0.000007847 0.000192196 18 1 0.000005404 -0.000008226 -0.000026312 19 1 -0.000016141 -0.000063303 -0.000062174 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091438 RMS 0.000271452 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018812168 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 10.75889 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.953455 -1.080565 -0.221039 2 6 0 -1.680010 -1.559798 0.094352 3 6 0 -0.632318 -0.658722 0.334760 4 6 0 -0.874475 0.728836 0.264574 5 6 0 -2.152063 1.200110 -0.055629 6 6 0 -3.190086 0.296246 -0.298220 7 1 0 0.868031 -2.217726 0.512844 8 1 0 -3.764949 -1.782430 -0.409890 9 1 0 -1.502420 -2.631815 0.153232 10 6 0 0.738980 -1.128141 0.640654 11 6 0 0.283999 1.662320 0.478816 12 1 0 -2.338161 2.271439 -0.122400 13 1 0 -4.183027 0.664390 -0.550630 14 1 0 0.656230 1.640696 1.520892 15 8 0 1.345734 1.312389 -0.415386 16 8 0 3.211579 -0.348181 0.237172 17 16 0 1.935615 -0.270918 -0.470178 18 1 0 0.064156 2.711612 0.195610 19 1 0 1.005751 -0.938029 1.700706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396710 0.000000 3 C 2.423745 1.402638 0.000000 4 C 2.798555 2.432223 1.410278 0.000000 5 C 2.423029 2.804001 2.432547 1.398878 0.000000 6 C 1.399128 2.424735 2.802642 2.421967 1.397609 7 H 4.054069 2.664680 2.171003 3.432229 4.596274 8 H 1.089404 2.156570 3.410366 3.887956 3.409171 9 H 2.156840 1.088222 2.164054 3.420627 3.892212 10 C 3.791947 2.517199 1.481345 2.488581 3.776731 11 C 4.300503 3.793045 2.499525 1.503115 2.536468 12 H 3.409435 3.893394 3.421219 2.161423 1.089420 13 H 2.159941 3.410001 3.891282 3.408112 2.157971 14 H 4.844524 4.211436 2.890431 2.180110 3.250545 15 O 4.924127 4.202906 2.891485 2.394203 3.518042 16 O 6.225271 5.041435 3.857655 4.225702 5.590313 17 S 4.961916 3.879775 2.718933 3.071803 4.364045 18 H 4.864173 4.614901 3.444356 2.194808 2.694324 19 H 4.403264 3.190655 2.151067 2.894160 4.198587 6 7 8 9 10 6 C 0.000000 7 H 4.842127 0.000000 8 H 2.159591 4.743988 0.000000 9 H 3.409629 2.433070 2.481451 0.000000 10 C 4.283448 1.104620 4.670879 2.742717 0.000000 11 C 3.813031 3.923902 5.389813 4.662285 2.831938 12 H 2.158257 5.552999 4.307230 4.981600 4.648461 13 H 1.088657 5.911916 2.486267 4.306512 5.372009 14 H 4.462159 3.993549 5.915449 4.978415 2.906565 15 O 4.649724 3.681239 5.974698 4.898169 2.727555 16 O 6.456256 3.010550 7.151762 5.238685 2.623906 17 S 5.159850 2.428194 5.897858 4.216937 1.844102 18 H 4.082640 5.004520 5.935073 5.568498 3.923921 19 H 4.808761 1.751459 5.284619 3.399193 1.109513 11 12 13 14 15 11 C 0.000000 12 H 2.758298 0.000000 13 H 4.691476 2.483852 0.000000 14 H 1.106772 3.473417 5.353764 0.000000 15 O 1.431548 3.817944 5.568249 2.081435 0.000000 16 O 3.559667 6.147464 7.505074 3.483300 2.581608 17 S 2.714007 4.984946 6.190239 3.042277 1.690510 18 H 1.108851 2.462927 4.773527 1.803825 1.993385 19 H 2.962390 4.980576 5.878748 2.608509 3.107702 16 17 18 19 16 O 0.000000 17 S 1.460958 0.000000 18 H 4.389799 3.583451 0.000000 19 H 2.712109 2.454062 4.058546 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3705675 0.6999447 0.5750600 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1011849267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000166 -0.000158 -0.000213 Rot= 1.000000 -0.000220 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778614014023E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164253 0.000092779 0.000208356 2 6 -0.000142193 0.000023627 -0.000213886 3 6 -0.000022467 -0.000059693 -0.000328377 4 6 -0.000014086 -0.000047766 -0.000115631 5 6 -0.000045785 0.000020593 0.000292397 6 6 -0.000161106 0.000104697 0.000469293 7 1 -0.000011260 0.000010483 -0.000075841 8 1 -0.000016238 0.000013238 0.000028681 9 1 -0.000016204 0.000006288 -0.000035579 10 6 -0.000008831 -0.000236491 -0.000496429 11 6 0.000065874 -0.000088835 -0.000305829 12 1 0.000000932 -0.000001503 0.000040857 13 1 -0.000002159 0.000008317 0.000072450 14 1 0.000018172 -0.000005345 -0.000034103 15 8 -0.000130986 -0.000253894 -0.000633490 16 8 -0.000242512 0.000480231 0.001016873 17 16 0.000903207 0.000001093 0.000196381 18 1 0.000005344 -0.000007875 -0.000025617 19 1 -0.000015451 -0.000059942 -0.000060506 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016873 RMS 0.000255225 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020123877 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 11.02813 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.957818 -1.078389 -0.216247 2 6 0 -1.682770 -1.559543 0.089349 3 6 0 -0.632703 -0.660247 0.326916 4 6 0 -0.874177 0.727590 0.261986 5 6 0 -2.153476 1.200915 -0.048664 6 6 0 -3.193961 0.298879 -0.287011 7 1 0 0.865217 -2.222395 0.490957 8 1 0 -3.771036 -1.779007 -0.402240 9 1 0 -1.505757 -2.631917 0.143397 10 6 0 0.738227 -1.133677 0.628625 11 6 0 0.285644 1.660370 0.471528 12 1 0 -2.338969 2.272620 -0.110952 13 1 0 -4.188332 0.668663 -0.531219 14 1 0 0.661747 1.639418 1.512195 15 8 0 1.343220 1.308104 -0.426846 16 8 0 3.209257 -0.339640 0.256539 17 16 0 1.942837 -0.270919 -0.469114 18 1 0 0.065568 2.709539 0.188132 19 1 0 1.003018 -0.954022 1.691219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396654 0.000000 3 C 2.424052 1.402787 0.000000 4 C 2.798540 2.431996 1.410184 0.000000 5 C 2.422865 2.803701 2.432640 1.398981 0.000000 6 C 1.399157 2.424681 2.803012 2.422105 1.397529 7 H 4.052712 2.663250 2.170479 3.432248 4.595949 8 H 1.089396 2.156543 3.410634 3.887933 3.409025 9 H 2.156680 1.088228 2.164113 3.420416 3.891918 10 C 3.791782 2.516626 1.481423 2.489696 3.777696 11 C 4.300451 3.793224 2.499907 1.503053 2.535942 12 H 3.409299 3.893095 3.421225 2.161438 1.089421 13 H 2.159992 3.409963 3.891644 3.408265 2.157959 14 H 4.845125 4.213621 2.892913 2.180255 3.248699 15 O 4.923274 4.200771 2.889089 2.393394 3.518721 16 O 6.229132 5.044606 3.855956 4.220597 5.587966 17 S 4.973164 3.888118 2.723719 3.076864 4.372969 18 H 4.863412 4.614272 3.444169 2.194697 2.693728 19 H 4.397966 3.185294 2.150165 2.897307 4.199333 6 7 8 9 10 6 C 0.000000 7 H 4.841382 0.000000 8 H 2.159608 4.742281 0.000000 9 H 3.409523 2.431054 2.481262 0.000000 10 C 4.284006 1.104711 4.670394 2.741466 0.000000 11 C 3.812701 3.925830 5.389753 4.662672 2.834820 12 H 2.158161 5.552860 4.307127 4.981306 4.649620 13 H 1.088646 5.911126 2.486335 4.306407 5.372583 14 H 4.461017 3.999741 5.916101 4.981564 2.911460 15 O 4.650172 3.679031 5.973816 4.895468 2.728063 16 O 6.457891 3.015667 7.157532 5.243920 2.622010 17 S 5.171511 2.427192 5.909919 4.224012 1.844036 18 H 4.081858 5.005508 5.934232 5.567963 3.926425 19 H 4.806016 1.751681 5.277761 3.391907 1.109728 11 12 13 14 15 11 C 0.000000 12 H 2.757304 0.000000 13 H 4.690995 2.483836 0.000000 14 H 1.106743 3.469848 5.351744 0.000000 15 O 1.431655 3.819502 5.569367 2.081840 0.000000 16 O 3.548771 6.143432 7.507433 3.461669 2.581505 17 S 2.713112 4.993168 6.203056 3.035814 1.689568 18 H 1.108830 2.462142 4.772661 1.803810 1.993644 19 H 2.972763 4.982761 5.875580 2.621917 3.117555 16 17 18 19 16 O 0.000000 17 S 1.461204 0.000000 18 H 4.380063 3.583189 0.000000 19 H 2.702455 2.452943 4.069369 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3761644 0.6988546 0.5742375 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0883415415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 -0.000157 -0.000221 Rot= 1.000000 -0.000222 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779908964867E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000145833 0.000087742 0.000190250 2 6 -0.000131281 0.000023506 -0.000203203 3 6 -0.000019017 -0.000054694 -0.000304929 4 6 -0.000011271 -0.000044144 -0.000105370 5 6 -0.000035892 0.000018107 0.000279901 6 6 -0.000142873 0.000096311 0.000440790 7 1 -0.000010585 0.000012308 -0.000071082 8 1 -0.000014417 0.000012375 0.000025890 9 1 -0.000015284 0.000006623 -0.000033862 10 6 -0.000005668 -0.000223277 -0.000463975 11 6 0.000064300 -0.000082487 -0.000291123 12 1 0.000001758 -0.000002099 0.000039164 13 1 -0.000000127 0.000007078 0.000068114 14 1 0.000017265 -0.000004375 -0.000032819 15 8 -0.000120504 -0.000244922 -0.000595781 16 8 -0.000258643 0.000459098 0.000942550 17 16 0.000837735 -0.000002921 0.000199499 18 1 0.000005185 -0.000007516 -0.000024887 19 1 -0.000014849 -0.000056712 -0.000059127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942550 RMS 0.000239104 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021645518 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 11.29737 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.962016 -1.076215 -0.211560 2 6 0 -1.685451 -1.559270 0.084293 3 6 0 -0.633043 -0.661760 0.319125 4 6 0 -0.873795 0.726345 0.259458 5 6 0 -2.154750 1.201701 -0.041579 6 6 0 -3.197646 0.301490 -0.275776 7 1 0 0.862411 -2.226983 0.468934 8 1 0 -3.776912 -1.775588 -0.394828 9 1 0 -1.509043 -2.631985 0.133446 10 6 0 0.737498 -1.139245 0.616594 11 6 0 0.287349 1.658460 0.464133 12 1 0 -2.339622 2.273770 -0.099297 13 1 0 -4.193382 0.672897 -0.511772 14 1 0 0.667338 1.638356 1.503376 15 8 0 1.340757 1.303723 -0.438333 16 8 0 3.206506 -0.330940 0.275832 17 16 0 1.949927 -0.270954 -0.467974 18 1 0 0.067018 2.707458 0.180383 19 1 0 1.000301 -0.970179 1.681638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396599 0.000000 3 C 2.424358 1.402937 0.000000 4 C 2.798526 2.431770 1.410092 0.000000 5 C 2.422700 2.803399 2.432733 1.399082 0.000000 6 C 1.399184 2.424626 2.803381 2.422243 1.397448 7 H 4.051368 2.661840 2.169965 3.432264 4.595624 8 H 1.089388 2.156516 3.410902 3.887911 3.408878 9 H 2.156520 1.088234 2.164171 3.420205 3.891622 10 C 3.791598 2.516037 1.481507 2.490831 3.778666 11 C 4.300393 3.793416 2.500314 1.502992 2.535393 12 H 3.409161 3.892794 3.421232 2.161453 1.089422 13 H 2.160042 3.409924 3.892006 3.408418 2.157948 14 H 4.845834 4.215949 2.895510 2.180410 3.246803 15 O 4.922336 4.198548 2.886652 2.392597 3.519431 16 O 6.232467 5.047447 3.854018 4.215089 5.585052 17 S 4.984113 3.896246 2.728368 3.081748 4.381655 18 H 4.862597 4.613604 3.443975 2.194582 2.693106 19 H 4.392652 3.179906 2.149273 2.900522 4.200105 6 7 8 9 10 6 C 0.000000 7 H 4.840644 0.000000 8 H 2.159624 4.740587 0.000000 9 H 3.409416 2.429069 2.481072 0.000000 10 C 4.284554 1.104798 4.669882 2.740191 0.000000 11 C 3.812351 3.927771 5.389686 4.663078 2.837787 12 H 2.158064 5.552718 4.307022 4.981010 4.650789 13 H 1.088635 5.910341 2.486403 4.306301 5.373141 14 H 4.459899 4.006116 5.916887 4.984893 2.916569 15 O 4.650592 3.676661 5.972821 4.892657 2.728532 16 O 6.458901 3.021100 7.162746 5.248951 2.620206 17 S 5.182870 2.426219 5.921652 4.230916 1.843964 18 H 4.081029 5.006457 5.933327 5.567389 3.928988 19 H 4.803267 1.751919 5.270878 3.384569 1.109941 11 12 13 14 15 11 C 0.000000 12 H 2.756272 0.000000 13 H 4.690488 2.483819 0.000000 14 H 1.106717 3.466139 5.349723 0.000000 15 O 1.431765 3.821142 5.570461 2.082236 0.000000 16 O 3.537605 6.138793 7.509085 3.439820 2.581312 17 S 2.712126 5.001178 6.215547 3.029310 1.688661 18 H 1.108808 2.461346 4.771743 1.803794 1.993914 19 H 2.983348 4.984979 5.872400 2.635734 3.127430 16 17 18 19 16 O 0.000000 17 S 1.461450 0.000000 18 H 4.370052 3.582827 0.000000 19 H 2.693002 2.451844 4.080416 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3814815 0.6978326 0.5734797 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0783368237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000147 -0.000156 -0.000228 Rot= 1.000000 -0.000224 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781120010141E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=7.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.54D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129187 0.000082332 0.000174746 2 6 -0.000121508 0.000023259 -0.000191190 3 6 -0.000016025 -0.000050131 -0.000282724 4 6 -0.000009039 -0.000040752 -0.000097096 5 6 -0.000026818 0.000015273 0.000265056 6 6 -0.000126121 0.000087940 0.000412389 7 1 -0.000009927 0.000014278 -0.000066474 8 1 -0.000012721 0.000011535 0.000023578 9 1 -0.000014457 0.000006886 -0.000031907 10 6 -0.000002718 -0.000210278 -0.000432969 11 6 0.000061721 -0.000076169 -0.000275933 12 1 0.000002514 -0.000002663 0.000037125 13 1 0.000001780 0.000005864 0.000063819 14 1 0.000016132 -0.000003458 -0.000031323 15 8 -0.000108212 -0.000233657 -0.000555173 16 8 -0.000271186 0.000435182 0.000868628 17 16 0.000775149 -0.000004725 0.000201551 18 1 0.000004943 -0.000007150 -0.000024087 19 1 -0.000014319 -0.000053567 -0.000058015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868628 RMS 0.000223067 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023423134 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 11.56662 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.966073 -1.074049 -0.206930 2 6 0 -1.688068 -1.558983 0.079211 3 6 0 -0.633343 -0.663266 0.311366 4 6 0 -0.873331 0.725096 0.256950 5 6 0 -2.155885 1.202461 -0.034414 6 6 0 -3.201153 0.304070 -0.264510 7 1 0 0.859614 -2.231487 0.446709 8 1 0 -3.782614 -1.772178 -0.387556 9 1 0 -1.512298 -2.632024 0.123434 10 6 0 0.736790 -1.144852 0.604523 11 6 0 0.289100 1.656594 0.456628 12 1 0 -2.340115 2.274881 -0.087507 13 1 0 -4.198193 0.677081 -0.492279 14 1 0 0.672944 1.637516 1.494449 15 8 0 1.338382 1.299277 -0.449795 16 8 0 3.203333 -0.322114 0.295045 17 16 0 1.956897 -0.271004 -0.466759 18 1 0 0.068489 2.705370 0.172355 19 1 0 0.997591 -0.986536 1.671931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396544 0.000000 3 C 2.424666 1.403086 0.000000 4 C 2.798513 2.431544 1.410002 0.000000 5 C 2.422532 2.803094 2.432825 1.399184 0.000000 6 C 1.399211 2.424570 2.803751 2.422383 1.397367 7 H 4.050035 2.660451 2.169460 3.432272 4.595292 8 H 1.089380 2.156489 3.411170 3.887891 3.408729 9 H 2.156360 1.088240 2.164230 3.419994 3.891323 10 C 3.791394 2.515431 1.481598 2.491988 3.779642 11 C 4.300334 3.793623 2.500750 1.502932 2.534820 12 H 3.409020 3.892489 3.421239 2.161467 1.089424 13 H 2.160092 3.409884 3.892368 3.408571 2.157936 14 H 4.846619 4.218398 2.898218 2.180568 3.244837 15 O 4.921381 4.196296 2.884205 2.391829 3.520202 16 O 6.235299 5.049974 3.851848 4.209191 5.581585 17 S 4.994799 3.904195 2.732890 3.086447 4.390102 18 H 4.861731 4.612903 3.443776 2.194462 2.692458 19 H 4.387301 3.174463 2.148391 2.903826 4.200921 6 7 8 9 10 6 C 0.000000 7 H 4.839908 0.000000 8 H 2.159639 4.738907 0.000000 9 H 3.409308 2.427118 2.480882 0.000000 10 C 4.285090 1.104883 4.669344 2.738891 0.000000 11 C 3.811985 3.929728 5.389617 4.663507 2.840846 12 H 2.157965 5.552567 4.306915 4.980712 4.651970 13 H 1.088625 5.909558 2.486472 4.306194 5.373684 14 H 4.458771 4.012704 5.917765 4.988380 2.921921 15 O 4.651037 3.674130 5.971793 4.889795 2.728969 16 O 6.459308 3.026835 7.167432 5.253791 2.618494 17 S 5.193948 2.425272 5.933108 4.237694 1.843886 18 H 4.080153 5.007365 5.932362 5.566781 3.931616 19 H 4.800512 1.752172 5.263941 3.377131 1.110153 11 12 13 14 15 11 C 0.000000 12 H 2.755201 0.000000 13 H 4.689954 2.483800 0.000000 14 H 1.106694 3.462274 5.347663 0.000000 15 O 1.431877 3.822878 5.571589 2.082618 0.000000 16 O 3.526209 6.133559 7.510051 3.417834 2.581034 17 S 2.711056 5.008959 6.227732 3.022800 1.687789 18 H 1.108787 2.460533 4.770772 1.803776 1.994190 19 H 2.994171 4.987258 5.869207 2.650009 3.137324 16 17 18 19 16 O 0.000000 17 S 1.461698 0.000000 18 H 4.359811 3.582367 0.000000 19 H 2.683761 2.450764 4.091714 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3865190 0.6968734 0.5727806 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0707601720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000140 -0.000156 -0.000236 Rot= 1.000000 -0.000225 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782247302829E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.22D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113963 0.000076590 0.000161261 2 6 -0.000112648 0.000022903 -0.000178116 3 6 -0.000013414 -0.000045892 -0.000261463 4 6 -0.000007386 -0.000037512 -0.000090277 5 6 -0.000018590 0.000012222 0.000248361 6 6 -0.000110675 0.000079661 0.000384012 7 1 -0.000009282 0.000016405 -0.000061953 8 1 -0.000011119 0.000010711 0.000021635 9 1 -0.000013695 0.000007080 -0.000029773 10 6 0.000000062 -0.000197370 -0.000403041 11 6 0.000058320 -0.000069894 -0.000260190 12 1 0.000003192 -0.000003180 0.000034818 13 1 0.000003571 0.000004675 0.000059543 14 1 0.000014837 -0.000002606 -0.000029645 15 8 -0.000094806 -0.000220504 -0.000512660 16 8 -0.000280327 0.000408795 0.000795230 17 16 0.000715132 -0.000004842 0.000202602 18 1 0.000004638 -0.000006776 -0.000023194 19 1 -0.000013846 -0.000050465 -0.000057149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000795230 RMS 0.000207120 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025520587 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.83586 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.970008 -1.071895 -0.202313 2 6 0 -1.690635 -1.558685 0.074129 3 6 0 -0.633605 -0.664766 0.303619 4 6 0 -0.872785 0.723840 0.254431 5 6 0 -2.156883 1.203188 -0.027207 6 6 0 -3.204492 0.306614 -0.253211 7 1 0 0.856823 -2.235903 0.424219 8 1 0 -3.788169 -1.768782 -0.380338 9 1 0 -1.515540 -2.632035 0.113408 10 6 0 0.736103 -1.150503 0.592380 11 6 0 0.290883 1.654776 0.449014 12 1 0 -2.340442 2.275945 -0.075645 13 1 0 -4.202775 0.681208 -0.472734 14 1 0 0.678511 1.636904 1.485430 15 8 0 1.336126 1.294792 -0.461188 16 8 0 3.199744 -0.313194 0.314175 17 16 0 1.963755 -0.271056 -0.465467 18 1 0 0.069965 2.703276 0.164041 19 1 0 0.994881 -1.003129 1.662064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396488 0.000000 3 C 2.424974 1.403236 0.000000 4 C 2.798504 2.431319 1.409912 0.000000 5 C 2.422362 2.802785 2.432915 1.399286 0.000000 6 C 1.399236 2.424511 2.804122 2.422527 1.397286 7 H 4.048715 2.659085 2.168961 3.432266 4.594949 8 H 1.089372 2.156462 3.411440 3.887874 3.408578 9 H 2.156199 1.088247 2.164287 3.419784 3.891020 10 C 3.791171 2.514807 1.481696 2.493169 3.780624 11 C 4.300276 3.793849 2.501218 1.502873 2.534221 12 H 3.408876 3.892181 3.421245 2.161480 1.089425 13 H 2.160142 3.409843 3.892730 3.408727 2.157923 14 H 4.847449 4.220949 2.901036 2.180725 3.242782 15 O 4.920469 4.194065 2.881776 2.391105 3.521057 16 O 6.237646 5.052196 3.849452 4.202916 5.577581 17 S 5.005258 3.911997 2.737294 3.090959 4.398309 18 H 4.860820 4.612170 3.443573 2.194337 2.691782 19 H 4.381892 3.168939 2.147517 2.907238 4.201796 6 7 8 9 10 6 C 0.000000 7 H 4.839172 0.000000 8 H 2.159655 4.737242 0.000000 9 H 3.409197 2.425208 2.480692 0.000000 10 C 4.285616 1.104964 4.668778 2.737563 0.000000 11 C 3.811602 3.931702 5.389549 4.663963 2.844005 12 H 2.157864 5.552400 4.306805 4.980409 4.653164 13 H 1.088614 5.908773 2.486541 4.306086 5.374212 14 H 4.457606 4.019527 5.918700 4.992008 2.927540 15 O 4.651555 3.671442 5.970798 4.886935 2.729377 16 O 6.459128 3.032853 7.171612 5.258445 2.616870 17 S 5.204760 2.424348 5.944330 4.244386 1.843799 18 H 4.079235 5.008226 5.931345 5.566142 3.934314 19 H 4.797754 1.752441 5.256919 3.369553 1.110364 11 12 13 14 15 11 C 0.000000 12 H 2.754086 0.000000 13 H 4.689394 2.483778 0.000000 14 H 1.106676 3.458237 5.345532 0.000000 15 O 1.431988 3.824717 5.572795 2.082983 0.000000 16 O 3.514621 6.127746 7.510350 3.395783 2.580675 17 S 2.709908 5.016501 6.239628 3.016316 1.686955 18 H 1.108768 2.459700 4.769754 1.803759 1.994468 19 H 3.005256 4.989624 5.866003 2.664783 3.147235 16 17 18 19 16 O 0.000000 17 S 1.461946 0.000000 18 H 4.349385 3.581811 0.000000 19 H 2.674741 2.449701 4.103289 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3912755 0.6959724 0.5721346 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0652494997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000134 -0.000156 -0.000244 Rot= 1.000000 -0.000226 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783291015061E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099914 0.000070604 0.000149283 2 6 -0.000104449 0.000022473 -0.000164251 3 6 -0.000011132 -0.000041940 -0.000240878 4 6 -0.000006317 -0.000034334 -0.000084480 5 6 -0.000011184 0.000009077 0.000230313 6 6 -0.000096407 0.000071510 0.000355599 7 1 -0.000008648 0.000018692 -0.000057461 8 1 -0.000009589 0.000009895 0.000019970 9 1 -0.000012975 0.000007209 -0.000027504 10 6 0.000002701 -0.000184459 -0.000373870 11 6 0.000054291 -0.000063691 -0.000243879 12 1 0.000003786 -0.000003646 0.000032303 13 1 0.000005259 0.000003521 0.000055263 14 1 0.000013436 -0.000001827 -0.000027819 15 8 -0.000080910 -0.000205859 -0.000469083 16 8 -0.000286173 0.000380321 0.000722538 17 16 0.000657363 -0.000003767 0.000202652 18 1 0.000004284 -0.000006399 -0.000022194 19 1 -0.000013421 -0.000047380 -0.000056503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000722538 RMS 0.000191287 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028017266 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 12.10511 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.973836 -1.069760 -0.197672 2 6 0 -1.693163 -1.558380 0.069071 3 6 0 -0.633832 -0.666262 0.295868 4 6 0 -0.872160 0.722575 0.251872 5 6 0 -2.157745 1.203877 -0.019990 6 6 0 -3.207671 0.309114 -0.241878 7 1 0 0.854039 -2.240223 0.401405 8 1 0 -3.793601 -1.765408 -0.373099 9 1 0 -1.518782 -2.632022 0.103413 10 6 0 0.735434 -1.156199 0.580132 11 6 0 0.292687 1.653009 0.441291 12 1 0 -2.340603 2.276957 -0.063765 13 1 0 -4.207138 0.685270 -0.453136 14 1 0 0.683995 1.636524 1.476331 15 8 0 1.334014 1.290293 -0.472477 16 8 0 3.195744 -0.304214 0.333221 17 16 0 1.970510 -0.271094 -0.464099 18 1 0 0.071430 2.701180 0.155438 19 1 0 0.992166 -1.019991 1.652006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396432 0.000000 3 C 2.425285 1.403387 0.000000 4 C 2.798499 2.431094 1.409824 0.000000 5 C 2.422190 2.802469 2.433002 1.399389 0.000000 6 C 1.399260 2.424450 2.804492 2.422674 1.397204 7 H 4.047406 2.657742 2.168468 3.432243 4.594588 8 H 1.089365 2.156435 3.411712 3.887861 3.408426 9 H 2.156037 1.088254 2.164345 3.419574 3.890710 10 C 3.790928 2.514164 1.481801 2.494374 3.781612 11 C 4.300222 3.794096 2.501720 1.502815 2.533597 12 H 3.408728 3.891867 3.421248 2.161494 1.089428 13 H 2.160192 3.409800 3.893091 3.408887 2.157911 14 H 4.848297 4.223585 2.903960 2.180876 3.240624 15 O 4.919649 4.191899 2.879389 2.390437 3.522016 16 O 6.239521 5.054119 3.846833 4.196278 5.573055 17 S 5.015517 3.919679 2.741589 3.095281 4.406275 18 H 4.859869 4.611410 3.443367 2.194206 2.691080 19 H 4.376409 3.163312 2.146649 2.910777 4.202749 6 7 8 9 10 6 C 0.000000 7 H 4.838431 0.000000 8 H 2.159670 4.735595 0.000000 9 H 3.409084 2.423342 2.480501 0.000000 10 C 4.286131 1.105043 4.668184 2.736203 0.000000 11 C 3.811204 3.933695 5.389485 4.664447 2.847270 12 H 2.157762 5.552210 4.306693 4.980102 4.654370 13 H 1.088604 5.907983 2.486613 4.305977 5.374725 14 H 4.456380 4.026605 5.919662 4.995760 2.933448 15 O 4.652181 3.668595 5.969893 4.884123 2.729763 16 O 6.458377 3.039139 7.175299 5.262914 2.615333 17 S 5.215322 2.423443 5.955353 4.251025 1.843704 18 H 4.078277 5.009035 5.930280 5.565476 3.937084 19 H 4.794992 1.752726 5.249787 3.361792 1.110575 11 12 13 14 15 11 C 0.000000 12 H 2.752927 0.000000 13 H 4.688810 2.483753 0.000000 14 H 1.106663 3.454019 5.343305 0.000000 15 O 1.432096 3.826665 5.574118 2.083328 0.000000 16 O 3.502876 6.121370 7.510000 3.373729 2.580240 17 S 2.708688 5.023796 6.251247 3.009883 1.686157 18 H 1.108751 2.458845 4.768690 1.803742 1.994742 19 H 3.016625 4.992102 5.862789 2.680093 3.157167 16 17 18 19 16 O 0.000000 17 S 1.462195 0.000000 18 H 4.338817 3.581164 0.000000 19 H 2.665949 2.448653 4.115164 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3957476 0.6951259 0.5715374 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614904103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000130 -0.000157 -0.000252 Rot= 1.000000 -0.000226 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784251427971E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086782 0.000064408 0.000138344 2 6 -0.000096801 0.000021970 -0.000149867 3 6 -0.000009135 -0.000038163 -0.000220796 4 6 -0.000005780 -0.000031206 -0.000079308 5 6 -0.000004629 0.000005920 0.000211315 6 6 -0.000083186 0.000063605 0.000327152 7 1 -0.000008032 0.000021139 -0.000052954 8 1 -0.000008117 0.000009082 0.000018503 9 1 -0.000012280 0.000007276 -0.000025135 10 6 0.000005255 -0.000171534 -0.000345157 11 6 0.000049770 -0.000057580 -0.000226979 12 1 0.000004289 -0.000004052 0.000029637 13 1 0.000006833 0.000002408 0.000050991 14 1 0.000011990 -0.000001127 -0.000025876 15 8 -0.000067024 -0.000190157 -0.000425199 16 8 -0.000288905 0.000350180 0.000650663 17 16 0.000601664 -0.000001880 0.000201797 18 1 0.000003903 -0.000006022 -0.000021079 19 1 -0.000013031 -0.000044266 -0.000056052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650663 RMS 0.000175606 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031017769 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 12.37435 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.977568 -1.067650 -0.192973 2 6 0 -1.695660 -1.558070 0.064057 3 6 0 -0.634028 -0.667755 0.288103 4 6 0 -0.871457 0.721299 0.249250 5 6 0 -2.158473 1.204524 -0.012791 6 6 0 -3.210696 0.311565 -0.230511 7 1 0 0.851260 -2.244438 0.378213 8 1 0 -3.798927 -1.762062 -0.365773 9 1 0 -1.522034 -2.631988 0.093490 10 6 0 0.734782 -1.161942 0.567753 11 6 0 0.294500 1.651296 0.433459 12 1 0 -2.340596 2.277910 -0.051920 13 1 0 -4.211288 0.689260 -0.433485 14 1 0 0.689359 1.636378 1.467167 15 8 0 1.332067 1.285803 -0.483635 16 8 0 3.191337 -0.295203 0.352181 17 16 0 1.977169 -0.271106 -0.462655 18 1 0 0.072872 2.699083 0.146548 19 1 0 0.989443 -1.037150 1.641725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396375 0.000000 3 C 2.425599 1.403539 0.000000 4 C 2.798500 2.430870 1.409735 0.000000 5 C 2.422015 2.802147 2.433084 1.399493 0.000000 6 C 1.399283 2.424385 2.804862 2.422827 1.397122 7 H 4.046110 2.656425 2.167978 3.432198 4.594204 8 H 1.089357 2.156409 3.411986 3.887855 3.408272 9 H 2.155875 1.088261 2.164402 3.419363 3.890395 10 C 3.790664 2.513499 1.481912 2.495605 3.782607 11 C 4.300176 3.794368 2.502257 1.502759 2.532947 12 H 3.408578 3.891547 3.421248 2.161507 1.089430 13 H 2.160241 3.409754 3.893452 3.409050 2.157899 14 H 4.849143 4.226291 2.906987 2.181018 3.238352 15 O 4.918961 4.189835 2.877064 2.389834 3.523091 16 O 6.240933 5.055748 3.843997 4.189292 5.568020 17 S 5.025598 3.927261 2.745782 3.099411 4.414001 18 H 4.858882 4.610625 3.443159 2.194068 2.690352 19 H 4.370838 3.157558 2.145787 2.914460 4.203796 6 7 8 9 10 6 C 0.000000 7 H 4.837684 0.000000 8 H 2.159685 4.733967 0.000000 9 H 3.408968 2.421525 2.480310 0.000000 10 C 4.286635 1.105120 4.667562 2.734808 0.000000 11 C 3.810792 3.935706 5.389428 4.664964 2.850647 12 H 2.157657 5.551990 4.306577 4.979788 4.655591 13 H 1.088593 5.907184 2.486686 4.305865 5.375223 14 H 4.455072 4.033951 5.920623 4.999619 2.939660 15 O 4.652946 3.665592 5.969127 4.881398 2.730132 16 O 6.457067 3.045678 7.178504 5.267195 2.613880 17 S 5.225643 2.422555 5.966207 4.257638 1.843598 18 H 4.077282 5.009786 5.929175 5.564787 3.939930 19 H 4.792230 1.753027 5.242522 3.353812 1.110784 11 12 13 14 15 11 C 0.000000 12 H 2.751721 0.000000 13 H 4.688200 2.483724 0.000000 14 H 1.106656 3.449611 5.340959 0.000000 15 O 1.432199 3.828722 5.575586 2.083651 0.000000 16 O 3.491007 6.114449 7.509013 3.351729 2.579739 17 S 2.707403 5.030834 6.262600 3.003525 1.685397 18 H 1.108735 2.457967 4.767583 1.803727 1.995010 19 H 3.028299 4.994719 5.859572 2.695973 3.167121 16 17 18 19 16 O 0.000000 17 S 1.462443 0.000000 18 H 4.328147 3.580433 0.000000 19 H 2.657394 2.447619 4.127359 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3999311 0.6943310 0.5709850 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592138866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000127 -0.000158 -0.000260 Rot= 1.000000 -0.000227 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785128992559E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.22D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074426 0.000058099 0.000128058 2 6 -0.000089537 0.000021420 -0.000135178 3 6 -0.000007381 -0.000034568 -0.000201051 4 6 -0.000005739 -0.000028072 -0.000074435 5 6 0.000001102 0.000002845 0.000191740 6 6 -0.000070945 0.000055961 0.000298699 7 1 -0.000007428 0.000023747 -0.000048378 8 1 -0.000006682 0.000008281 0.000017157 9 1 -0.000011598 0.000007291 -0.000022715 10 6 0.000007700 -0.000158558 -0.000316679 11 6 0.000044932 -0.000051607 -0.000209569 12 1 0.000004700 -0.000004399 0.000026892 13 1 0.000008304 0.000001342 0.000046718 14 1 0.000010528 -0.000000517 -0.000023855 15 8 -0.000053586 -0.000173716 -0.000381578 16 8 -0.000288647 0.000318830 0.000579814 17 16 0.000547872 0.000000374 0.000199989 18 1 0.000003506 -0.000005652 -0.000019843 19 1 -0.000012674 -0.000041104 -0.000055785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579814 RMS 0.000160125 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034662988 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 12.64360 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.981212 -1.065569 -0.188190 2 6 0 -1.698132 -1.557758 0.059109 3 6 0 -0.634193 -0.669246 0.280314 4 6 0 -0.870680 0.720012 0.246547 5 6 0 -2.159069 1.205125 -0.005636 6 6 0 -3.213572 0.313963 -0.219113 7 1 0 0.848486 -2.248536 0.354599 8 1 0 -3.804159 -1.758751 -0.358305 9 1 0 -1.525301 -2.631934 0.083676 10 6 0 0.734146 -1.167732 0.555218 11 6 0 0.296313 1.649642 0.425522 12 1 0 -2.340422 2.278803 -0.040151 13 1 0 -4.215228 0.693172 -0.413785 14 1 0 0.694575 1.636469 1.457946 15 8 0 1.330302 1.281342 -0.494639 16 8 0 3.186526 -0.286193 0.371055 17 16 0 1.983738 -0.271084 -0.461134 18 1 0 0.074278 2.696989 0.137372 19 1 0 0.986710 -1.054630 1.631193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396318 0.000000 3 C 2.425916 1.403692 0.000000 4 C 2.798507 2.430647 1.409646 0.000000 5 C 2.421837 2.801817 2.433162 1.399599 0.000000 6 C 1.399305 2.424316 2.805231 2.422985 1.397039 7 H 4.044826 2.655136 2.167490 3.432125 4.593792 8 H 1.089350 2.156382 3.412263 3.887854 3.408116 9 H 2.155711 1.088268 2.164460 3.419151 3.890072 10 C 3.790380 2.512811 1.482030 2.496862 3.783609 11 C 4.300138 3.794666 2.502832 1.502704 2.532271 12 H 3.408424 3.891220 3.421243 2.161520 1.089434 13 H 2.160291 3.409705 3.893811 3.409217 2.157886 14 H 4.849968 4.229052 2.910114 2.181148 3.235957 15 O 4.918440 4.187904 2.874819 2.389303 3.524293 16 O 6.241889 5.057081 3.840945 4.181970 5.562491 17 S 5.035518 3.934762 2.749880 3.103351 4.421484 18 H 4.857865 4.609820 3.442949 2.193925 2.689600 19 H 4.365168 3.151661 2.144930 2.918304 4.204953 6 7 8 9 10 6 C 0.000000 7 H 4.836927 0.000000 8 H 2.159701 4.732359 0.000000 9 H 3.408848 2.419764 2.480119 0.000000 10 C 4.287130 1.105197 4.666909 2.733375 0.000000 11 C 3.810366 3.937730 5.389379 4.665515 2.854140 12 H 2.157549 5.551735 4.306460 4.979468 4.656827 13 H 1.088583 5.906374 2.486761 4.305753 5.375708 14 H 4.453669 4.041575 5.921562 5.003572 2.946188 15 O 4.653872 3.662429 5.968537 4.878795 2.730487 16 O 6.455210 3.052457 7.181231 5.271281 2.612507 17 S 5.235732 2.421680 5.976913 4.264245 1.843483 18 H 4.076255 5.010470 5.928034 5.564078 3.942853 19 H 4.789473 1.753343 5.235105 3.345579 1.110993 11 12 13 14 15 11 C 0.000000 12 H 2.750467 0.000000 13 H 4.687567 2.483692 0.000000 14 H 1.106655 3.445010 5.338479 0.000000 15 O 1.432296 3.830888 5.577220 2.083951 0.000000 16 O 3.479045 6.107000 7.507403 3.329832 2.579178 17 S 2.706058 5.037610 6.273692 2.997260 1.684674 18 H 1.108723 2.457065 4.766437 1.803715 1.995267 19 H 3.040293 4.997498 5.856357 2.712448 3.177103 16 17 18 19 16 O 0.000000 17 S 1.462691 0.000000 18 H 4.317415 3.579624 0.000000 19 H 2.649081 2.446598 4.139889 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4038202 0.6935855 0.5704744 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581951988 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 -0.000113 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785924367760E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062733 0.000051747 0.000118129 2 6 -0.000082559 0.000020846 -0.000120443 3 6 -0.000005818 -0.000031119 -0.000181548 4 6 -0.000006155 -0.000024934 -0.000069637 5 6 0.000006020 -0.000000081 0.000171941 6 6 -0.000059609 0.000048643 0.000270281 7 1 -0.000006841 0.000026502 -0.000043703 8 1 -0.000005280 0.000007495 0.000015882 9 1 -0.000010915 0.000007253 -0.000020283 10 6 0.000010044 -0.000145542 -0.000288229 11 6 0.000039912 -0.000045813 -0.000191701 12 1 0.000005020 -0.000004686 0.000024117 13 1 0.000009665 0.000000332 0.000042446 14 1 0.000009087 0.000000006 -0.000021784 15 8 -0.000040945 -0.000156892 -0.000338728 16 8 -0.000285490 0.000286722 0.000510183 17 16 0.000495828 0.000002687 0.000197242 18 1 0.000003107 -0.000005292 -0.000018491 19 1 -0.000012340 -0.000037873 -0.000055673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510183 RMS 0.000144894 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039133733 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 12.91285 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.984774 -1.063522 -0.183299 2 6 0 -1.700582 -1.557447 0.054245 3 6 0 -0.634331 -0.670732 0.272495 4 6 0 -0.869831 0.718714 0.243749 5 6 0 -2.159536 1.205678 0.001455 6 6 0 -3.216302 0.316302 -0.207686 7 1 0 0.845717 -2.252502 0.330519 8 1 0 -3.809304 -1.755483 -0.350652 9 1 0 -1.528588 -2.631864 0.074006 10 6 0 0.733525 -1.173567 0.542505 11 6 0 0.298120 1.648051 0.417483 12 1 0 -2.340083 2.279633 -0.028495 13 1 0 -4.218963 0.696999 -0.394046 14 1 0 0.699617 1.636800 1.448682 15 8 0 1.328729 1.276928 -0.505470 16 8 0 3.181315 -0.277211 0.389841 17 16 0 1.990220 -0.271018 -0.459536 18 1 0 0.075637 2.694902 0.127915 19 1 0 0.983968 -1.072453 1.620383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396259 0.000000 3 C 2.426235 1.403848 0.000000 4 C 2.798521 2.430425 1.409555 0.000000 5 C 2.421657 2.801479 2.433234 1.399706 0.000000 6 C 1.399326 2.424242 2.805599 2.423150 1.396956 7 H 4.043556 2.653877 2.167004 3.432020 4.593347 8 H 1.089342 2.156356 3.412544 3.887861 3.407960 9 H 2.155546 1.088276 2.164517 3.418939 3.889741 10 C 3.790073 2.512099 1.482154 2.498146 3.784619 11 C 4.300112 3.794992 2.503446 1.502651 2.531569 12 H 3.408266 3.890886 3.421234 2.161533 1.089438 13 H 2.160340 3.409653 3.894169 3.409389 2.157873 14 H 4.850757 4.231858 2.913338 2.181264 3.233433 15 O 4.918111 4.186130 2.872667 2.388850 3.525627 16 O 6.242390 5.058117 3.837679 4.174326 5.556482 17 S 5.045289 3.942193 2.753889 3.107101 4.428726 18 H 4.856822 4.608997 3.442738 2.193775 2.688825 19 H 4.359388 3.145603 2.144079 2.922323 4.206236 6 7 8 9 10 6 C 0.000000 7 H 4.836157 0.000000 8 H 2.159718 4.730776 0.000000 9 H 3.408726 2.418065 2.479928 0.000000 10 C 4.287614 1.105272 4.666225 2.731901 0.000000 11 C 3.809929 3.939764 5.389342 4.666103 2.857750 12 H 2.157438 5.551438 4.306339 4.979140 4.658079 13 H 1.088572 5.905551 2.486839 4.305638 5.376178 14 H 4.452156 4.049482 5.922462 5.007607 2.953044 15 O 4.654975 3.659106 5.968155 4.876342 2.730832 16 O 6.452814 3.059463 7.183479 5.275162 2.611213 17 S 5.245593 2.420817 5.987485 4.270864 1.843357 18 H 4.075197 5.011075 5.926864 5.563351 3.945852 19 H 4.786726 1.753675 5.227520 3.337062 1.111200 11 12 13 14 15 11 C 0.000000 12 H 2.749165 0.000000 13 H 4.686909 2.483656 0.000000 14 H 1.106661 3.440213 5.335851 0.000000 15 O 1.432387 3.833159 5.579034 2.084227 0.000000 16 O 3.467018 6.099041 7.505177 3.308082 2.578566 17 S 2.704661 5.044120 6.284529 2.991107 1.683988 18 H 1.108713 2.456139 4.765254 1.803706 1.995512 19 H 3.052622 5.000460 5.853151 2.729540 3.187115 16 17 18 19 16 O 0.000000 17 S 1.462938 0.000000 18 H 4.306657 3.578744 0.000000 19 H 2.641018 2.445589 4.152769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4074088 0.6928876 0.5700031 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582489603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000121 -0.000161 -0.000278 Rot= 1.000000 -0.000227 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786638441957E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051628 0.000045430 0.000108287 2 6 -0.000075787 0.000020260 -0.000105863 3 6 -0.000004420 -0.000027824 -0.000162231 4 6 -0.000006980 -0.000021774 -0.000064728 5 6 0.000010157 -0.000002809 0.000152223 6 6 -0.000049137 0.000041691 0.000241980 7 1 -0.000006270 0.000029392 -0.000038898 8 1 -0.000003906 0.000006728 0.000014634 9 1 -0.000010225 0.000007172 -0.000017869 10 6 0.000012299 -0.000132512 -0.000259684 11 6 0.000034824 -0.000040239 -0.000173461 12 1 0.000005250 -0.000004914 0.000021350 13 1 0.000010912 -0.000000618 0.000038190 14 1 0.000007693 0.000000436 -0.000019695 15 8 -0.000029360 -0.000139997 -0.000297050 16 8 -0.000279596 0.000254298 0.000441938 17 16 0.000445484 0.000004782 0.000193602 18 1 0.000002719 -0.000004946 -0.000017030 19 1 -0.000012028 -0.000034556 -0.000055697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445484 RMS 0.000129978 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 26 Maximum DWI gradient std dev = 0.044698961 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 13.18209 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.988256 -1.061515 -0.178283 2 6 0 -1.703011 -1.557138 0.049481 3 6 0 -0.634441 -0.672212 0.264643 4 6 0 -0.868914 0.717407 0.240847 5 6 0 -2.159875 1.206182 0.008465 6 6 0 -3.218888 0.318579 -0.196236 7 1 0 0.842952 -2.256321 0.305941 8 1 0 -3.814365 -1.752264 -0.342778 9 1 0 -1.531896 -2.631780 0.064511 10 6 0 0.732921 -1.179444 0.529599 11 6 0 0.299912 1.646527 0.409346 12 1 0 -2.339582 2.280399 -0.016985 13 1 0 -4.222493 0.700736 -0.374276 14 1 0 0.704468 1.637373 1.439382 15 8 0 1.327360 1.272578 -0.516117 16 8 0 3.175708 -0.268284 0.408536 17 16 0 1.996618 -0.270901 -0.457861 18 1 0 0.076942 2.692824 0.118183 19 1 0 0.981218 -1.090636 1.609267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396199 0.000000 3 C 2.426558 1.404005 0.000000 4 C 2.798543 2.430204 1.409463 0.000000 5 C 2.421474 2.801132 2.433299 1.399816 0.000000 6 C 1.399347 2.424164 2.805966 2.423321 1.396872 7 H 4.042300 2.652651 2.166517 3.431877 4.592863 8 H 1.089335 2.156330 3.412828 3.887876 3.407802 9 H 2.155380 1.088284 2.164575 3.418727 3.889402 10 C 3.789744 2.511360 1.482283 2.499459 3.785639 11 C 4.300098 3.795349 2.504098 1.502601 2.530842 12 H 3.408105 3.890543 3.421218 2.161547 1.089442 13 H 2.160390 3.409597 3.894525 3.409567 2.157860 14 H 4.851499 4.234700 2.916655 2.181365 3.230776 15 O 4.917993 4.184536 2.870619 2.388478 3.527095 16 O 6.242437 5.058850 3.834201 4.166374 5.550005 17 S 5.054918 3.949564 2.757813 3.110662 4.435726 18 H 4.855758 4.608159 3.442526 2.193618 2.688028 19 H 4.353493 3.139370 2.143233 2.926530 4.207661 6 7 8 9 10 6 C 0.000000 7 H 4.835374 0.000000 8 H 2.159736 4.729219 0.000000 9 H 3.408599 2.416436 2.479737 0.000000 10 C 4.288089 1.105347 4.665509 2.730381 0.000000 11 C 3.809479 3.941803 5.389318 4.666727 2.861481 12 H 2.157324 5.551093 4.306216 4.978805 4.659350 13 H 1.088561 5.904712 2.486920 4.305521 5.376635 14 H 4.450527 4.057674 5.923309 5.011713 2.960233 15 O 4.656266 3.655620 5.968002 4.874062 2.731170 16 O 6.449885 3.066686 7.185248 5.278826 2.609996 17 S 5.255230 2.419965 5.997933 4.277503 1.843219 18 H 4.074113 5.011592 5.925670 5.562611 3.948928 19 H 4.783996 1.754023 5.219756 3.328233 1.111406 11 12 13 14 15 11 C 0.000000 12 H 2.747813 0.000000 13 H 4.686228 2.483616 0.000000 14 H 1.106673 3.435219 5.333066 0.000000 15 O 1.432469 3.835531 5.581038 2.084477 0.000000 16 O 3.454954 6.090589 7.502345 3.286518 2.577912 17 S 2.703218 5.050359 6.295110 2.985078 1.683338 18 H 1.108706 2.455188 4.764039 1.803699 1.995741 19 H 3.065298 5.003627 5.849963 2.747269 3.197163 16 17 18 19 16 O 0.000000 17 S 1.463183 0.000000 18 H 4.295907 3.577800 0.000000 19 H 2.633212 2.444591 4.166007 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4106902 0.6922362 0.5695693 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592271700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000120 -0.000162 -0.000287 Rot= 1.000000 -0.000226 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787272342251E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.99D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041055 0.000039204 0.000098347 2 6 -0.000069193 0.000019676 -0.000091630 3 6 -0.000003154 -0.000024661 -0.000143078 4 6 -0.000008151 -0.000018616 -0.000059563 5 6 0.000013523 -0.000005305 0.000132827 6 6 -0.000039490 0.000035161 0.000213901 7 1 -0.000005716 0.000032401 -0.000033943 8 1 -0.000002561 0.000005987 0.000013376 9 1 -0.000009527 0.000007051 -0.000015512 10 6 0.000014460 -0.000119510 -0.000230954 11 6 0.000029761 -0.000034931 -0.000154937 12 1 0.000005392 -0.000005085 0.000018627 13 1 0.000012042 -0.000001502 0.000033962 14 1 0.000006366 0.000000775 -0.000017613 15 8 -0.000019015 -0.000123302 -0.000256870 16 8 -0.000271107 0.000221976 0.000375266 17 16 0.000396811 0.000006444 0.000189104 18 1 0.000002350 -0.000004620 -0.000015470 19 1 -0.000011736 -0.000031140 -0.000055840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396811 RMS 0.000115443 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051741942 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 13.45134 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.991658 -1.059551 -0.173126 2 6 0 -1.705421 -1.556832 0.044833 3 6 0 -0.634525 -0.673686 0.256757 4 6 0 -0.867930 0.716092 0.237833 5 6 0 -2.160091 1.206636 0.015378 6 6 0 -3.221331 0.320790 -0.184768 7 1 0 0.840192 -2.259974 0.280836 8 1 0 -3.819343 -1.749102 -0.334654 9 1 0 -1.535224 -2.631684 0.055218 10 6 0 0.732332 -1.185360 0.516483 11 6 0 0.301684 1.645074 0.401114 12 1 0 -2.338922 2.281100 -0.005646 13 1 0 -4.225820 0.704379 -0.354488 14 1 0 0.709114 1.638190 1.430055 15 8 0 1.326198 1.268305 -0.526568 16 8 0 3.169707 -0.259437 0.427138 17 16 0 2.002932 -0.270729 -0.456108 18 1 0 0.078183 2.690759 0.108183 19 1 0 0.978461 -1.109192 1.597823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396137 0.000000 3 C 2.426885 1.404165 0.000000 4 C 2.798574 2.429985 1.409368 0.000000 5 C 2.421290 2.800777 2.433357 1.399928 0.000000 6 C 1.399367 2.424081 2.806332 2.423500 1.396787 7 H 4.041061 2.651463 2.166028 3.431691 4.592336 8 H 1.089327 2.156303 3.413115 3.887899 3.407643 9 H 2.155213 1.088293 2.164632 3.418513 3.889055 10 C 3.789392 2.510595 1.482419 2.500801 3.786669 11 C 4.300099 3.795736 2.504790 1.502553 2.530089 12 H 3.407941 3.890192 3.421196 2.161561 1.089447 13 H 2.160439 3.409537 3.894879 3.409751 2.157846 14 H 4.852186 4.237568 2.920062 2.181450 3.227984 15 O 4.918101 4.183134 2.868686 2.388189 3.528699 16 O 6.242029 5.059276 3.830511 4.158126 5.543073 17 S 5.064410 3.956879 2.761653 3.114037 4.442484 18 H 4.854677 4.607308 3.442313 2.193456 2.687211 19 H 4.347479 3.132952 2.142393 2.930938 4.209240 6 7 8 9 10 6 C 0.000000 7 H 4.834574 0.000000 8 H 2.159754 4.727694 0.000000 9 H 3.408468 2.414886 2.479547 0.000000 10 C 4.288554 1.105422 4.664760 2.728814 0.000000 11 C 3.809018 3.943838 5.389308 4.667390 2.865331 12 H 2.157208 5.550693 4.306091 4.978462 4.660640 13 H 1.088550 5.903855 2.487004 4.305402 5.377079 14 H 4.448774 4.066149 5.924092 5.015880 2.967758 15 O 4.657750 3.651966 5.968096 4.871973 2.731502 16 O 6.446431 3.074116 7.186533 5.282258 2.608853 17 S 5.264642 2.419121 6.008263 4.284169 1.843070 18 H 4.073005 5.012008 5.924456 5.561860 3.952078 19 H 4.781291 1.754387 5.211802 3.319070 1.111610 11 12 13 14 15 11 C 0.000000 12 H 2.746412 0.000000 13 H 4.685523 2.483571 0.000000 14 H 1.106692 3.430028 5.330118 0.000000 15 O 1.432543 3.837996 5.583236 2.084702 0.000000 16 O 3.442876 6.081663 7.498913 3.265173 2.577223 17 S 2.701736 5.056327 6.305435 2.979186 1.682724 18 H 1.108701 2.454215 4.762794 1.803696 1.995952 19 H 3.078331 5.007017 5.846803 2.765647 3.207250 16 17 18 19 16 O 0.000000 17 S 1.463426 0.000000 18 H 4.285197 3.576800 0.000000 19 H 2.625670 2.443603 4.179612 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4136581 0.6916304 0.5691715 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610158693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 -0.000115 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787827437858E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.22D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031006 0.000033147 0.000088165 2 6 -0.000062737 0.000019104 -0.000077906 3 6 -0.000002003 -0.000021652 -0.000124101 4 6 -0.000009623 -0.000015459 -0.000054069 5 6 0.000016165 -0.000007543 0.000113971 6 6 -0.000030656 0.000029064 0.000186155 7 1 -0.000005182 0.000035511 -0.000028824 8 1 -0.000001247 0.000005278 0.000012085 9 1 -0.000008817 0.000006898 -0.000013235 10 6 0.000016522 -0.000106595 -0.000202001 11 6 0.000024806 -0.000029926 -0.000136241 12 1 0.000005450 -0.000005204 0.000015980 13 1 0.000013052 -0.000002317 0.000029780 14 1 0.000005122 0.000001019 -0.000015562 15 8 -0.000010034 -0.000107040 -0.000218426 16 8 -0.000260197 0.000190139 0.000310350 17 16 0.000349836 0.000007511 0.000183786 18 1 0.000002009 -0.000004318 -0.000013823 19 1 -0.000011461 -0.000027618 -0.000056085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349836 RMS 0.000101372 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.060836646 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 13.72058 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.994979 -1.057636 -0.167820 2 6 0 -1.707809 -1.556533 0.040313 3 6 0 -0.634582 -0.675150 0.248839 4 6 0 -0.866884 0.714772 0.234705 5 6 0 -2.160184 1.207040 0.022182 6 6 0 -3.223632 0.322934 -0.173289 7 1 0 0.837437 -2.263442 0.255183 8 1 0 -3.824234 -1.746003 -0.326262 9 1 0 -1.538567 -2.631579 0.046149 10 6 0 0.731760 -1.191309 0.503149 11 6 0 0.303431 1.643695 0.392792 12 1 0 -2.338107 2.281737 0.005500 13 1 0 -4.228942 0.707924 -0.334697 14 1 0 0.713544 1.639252 1.420708 15 8 0 1.325247 1.264120 -0.536819 16 8 0 3.163317 -0.250691 0.445644 17 16 0 2.009164 -0.270499 -0.454277 18 1 0 0.079356 2.688710 0.097920 19 1 0 0.975702 -1.128129 1.586028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396074 0.000000 3 C 2.427215 1.404327 0.000000 4 C 2.798614 2.429767 1.409271 0.000000 5 C 2.421103 2.800412 2.433407 1.400043 0.000000 6 C 1.399387 2.423992 2.806695 2.423686 1.396701 7 H 4.039840 2.650315 2.165538 3.431456 4.591761 8 H 1.089320 2.156277 3.413407 3.887932 3.407483 9 H 2.155044 1.088302 2.164690 3.418300 3.888699 10 C 3.789017 2.509801 1.482560 2.502173 3.787710 11 C 4.300114 3.796154 2.505520 1.502507 2.529312 12 H 3.407775 3.889833 3.421167 2.161576 1.089453 13 H 2.160489 3.409473 3.895231 3.409941 2.157832 14 H 4.852810 4.240458 2.923556 2.181518 3.225057 15 O 4.918441 4.181937 2.866873 2.387985 3.530435 16 O 6.241162 5.059386 3.826609 4.149594 5.535699 17 S 5.073764 3.964138 2.765413 3.117227 4.448999 18 H 4.853582 4.606448 3.442098 2.193288 2.686377 19 H 4.341342 3.126339 2.141560 2.935555 4.210987 6 7 8 9 10 6 C 0.000000 7 H 4.833757 0.000000 8 H 2.159774 4.726203 0.000000 9 H 3.408334 2.413424 2.479357 0.000000 10 C 4.289011 1.105497 4.663978 2.727198 0.000000 11 C 3.808547 3.945861 5.389314 4.668092 2.869301 12 H 2.157087 5.550232 4.305964 4.978110 4.661951 13 H 1.088540 5.902980 2.487090 4.305280 5.377511 14 H 4.446895 4.074901 5.924803 5.020101 2.975621 15 O 4.659430 3.648139 5.968445 4.870087 2.731830 16 O 6.442455 3.081746 7.187327 5.285445 2.607784 17 S 5.273828 2.418284 6.018474 4.290864 1.842910 18 H 4.071876 5.012308 5.923227 5.561099 3.955299 19 H 4.778617 1.754765 5.203653 3.309552 1.111812 11 12 13 14 15 11 C 0.000000 12 H 2.744962 0.000000 13 H 4.684796 2.483521 0.000000 14 H 1.106718 3.424642 5.327005 0.000000 15 O 1.432607 3.840549 5.585627 2.084902 0.000000 16 O 3.430807 6.072280 7.494889 3.244075 2.576507 17 S 2.700220 5.062022 6.315502 2.973441 1.682145 18 H 1.108700 2.453222 4.761523 1.803697 1.996145 19 H 3.091726 5.010647 5.843679 2.784683 3.217378 16 17 18 19 16 O 0.000000 17 S 1.463667 0.000000 18 H 4.274554 3.575752 0.000000 19 H 2.618402 2.442625 4.193586 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163063 0.6910699 0.5688089 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0635316736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000116 -0.000166 -0.000305 Rot= 1.000000 -0.000226 -0.000116 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788305336437E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.84D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.83D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021491 0.000027321 0.000077665 2 6 -0.000056408 0.000018553 -0.000064835 3 6 -0.000000953 -0.000018813 -0.000105340 4 6 -0.000011348 -0.000012316 -0.000048213 5 6 0.000018128 -0.000009509 0.000095833 6 6 -0.000022621 0.000023420 0.000158858 7 1 -0.000004667 0.000038700 -0.000023533 8 1 0.000000031 0.000004605 0.000010743 9 1 -0.000008099 0.000006720 -0.000011062 10 6 0.000018483 -0.000093831 -0.000172826 11 6 0.000020025 -0.000025262 -0.000117481 12 1 0.000005431 -0.000005275 0.000013437 13 1 0.000013939 -0.000003059 0.000025664 14 1 0.000003968 0.000001171 -0.000013561 15 8 -0.000002485 -0.000091401 -0.000181901 16 8 -0.000247037 0.000159127 0.000247373 17 16 0.000304609 0.000007878 0.000177696 18 1 0.000001701 -0.000004042 -0.000012102 19 1 -0.000011206 -0.000023987 -0.000056415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304609 RMS 0.000087858 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 21 Maximum DWI gradient std dev = 0.072869855 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 13.98983 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998215 -1.055771 -0.162356 2 6 0 -1.710174 -1.556240 0.035934 3 6 0 -0.634615 -0.676601 0.240892 4 6 0 -0.865777 0.713449 0.231460 5 6 0 -2.160159 1.207395 0.028870 6 6 0 -3.225788 0.325008 -0.161805 7 1 0 0.834686 -2.266705 0.228966 8 1 0 -3.829033 -1.742973 -0.317590 9 1 0 -1.541921 -2.631466 0.037327 10 6 0 0.731204 -1.197285 0.489587 11 6 0 0.305150 1.642394 0.384385 12 1 0 -2.337143 2.282310 0.016437 13 1 0 -4.231859 0.711367 -0.314916 14 1 0 0.717754 1.640562 1.411347 15 8 0 1.324508 1.260033 -0.546866 16 8 0 3.156540 -0.242066 0.464050 17 16 0 2.015311 -0.270209 -0.452367 18 1 0 0.080454 2.686680 0.087402 19 1 0 0.972943 -1.147453 1.573861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396008 0.000000 3 C 2.427548 1.404492 0.000000 4 C 2.798664 2.429551 1.409171 0.000000 5 C 2.420915 2.800038 2.433450 1.400160 0.000000 6 C 1.399407 2.423898 2.807056 2.423880 1.396614 7 H 4.038642 2.649214 2.165045 3.431166 4.591133 8 H 1.089312 2.156250 3.413702 3.887975 3.407322 9 H 2.154874 1.088312 2.164749 3.418086 3.888334 10 C 3.788618 2.508978 1.482707 2.503574 3.788763 11 C 4.300145 3.796604 2.506289 1.502463 2.528510 12 H 3.407605 3.889465 3.421131 2.161592 1.089459 13 H 2.160539 3.409403 3.895580 3.410137 2.157817 14 H 4.853368 4.243363 2.927133 2.181569 3.221996 15 O 4.919018 4.180950 2.865183 2.387864 3.532300 16 O 6.239833 5.059173 3.822496 4.140790 5.527893 17 S 5.082978 3.971341 2.769092 3.120236 4.455272 18 H 4.852477 4.605580 3.441881 2.193114 2.685528 19 H 4.335084 3.119525 2.140736 2.940389 4.212913 6 7 8 9 10 6 C 0.000000 7 H 4.832922 0.000000 8 H 2.159795 4.724754 0.000000 9 H 3.408196 2.412061 2.479167 0.000000 10 C 4.289461 1.105573 4.663161 2.725529 0.000000 11 C 3.808064 3.947862 5.389336 4.668832 2.873389 12 H 2.156964 5.549704 4.305835 4.977751 4.663283 13 H 1.088529 5.902084 2.487179 4.305156 5.377933 14 H 4.444886 4.083923 5.925437 5.024368 2.983822 15 O 4.661303 3.644135 5.969054 4.868414 2.732152 16 O 6.437964 3.089568 7.187622 5.288370 2.606790 17 S 5.282786 2.417455 6.028562 4.297584 1.842737 18 H 4.070730 5.012477 5.921987 5.560331 3.958587 19 H 4.775984 1.755159 5.195306 3.299662 1.112012 11 12 13 14 15 11 C 0.000000 12 H 2.743464 0.000000 13 H 4.684046 2.483466 0.000000 14 H 1.106750 3.419066 5.323726 0.000000 15 O 1.432661 3.843183 5.588206 2.085078 0.000000 16 O 3.418766 6.062457 7.490278 3.223249 2.575770 17 S 2.698676 5.067444 6.325308 2.967849 1.681600 18 H 1.108702 2.452209 4.760228 1.803703 1.996318 19 H 3.105487 5.014531 5.840604 2.804382 3.227548 16 17 18 19 16 O 0.000000 17 S 1.463904 0.000000 18 H 4.264003 3.574662 0.000000 19 H 2.611418 2.441657 4.207930 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186293 0.6905546 0.5684808 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0667176635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 -0.000117 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788707877996E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.26D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.02D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012516 0.000021773 0.000066818 2 6 -0.000050227 0.000018030 -0.000052533 3 6 0.000000006 -0.000016151 -0.000086845 4 6 -0.000013269 -0.000009214 -0.000041983 5 6 0.000019450 -0.000011197 0.000078537 6 6 -0.000015382 0.000018238 0.000132123 7 1 -0.000004170 0.000041944 -0.000018070 8 1 0.000001267 0.000003976 0.000009338 9 1 -0.000007374 0.000006521 -0.000009017 10 6 0.000020350 -0.000081283 -0.000143493 11 6 0.000015476 -0.000020973 -0.000098778 12 1 0.000005342 -0.000005302 0.000011007 13 1 0.000014702 -0.000003729 0.000021657 14 1 0.000002909 0.000001227 -0.000011626 15 8 0.000003638 -0.000076577 -0.000147412 16 8 -0.000231788 0.000129230 0.000186541 17 16 0.000261130 0.000007529 0.000170873 18 1 0.000001431 -0.000003797 -0.000010320 19 1 -0.000010974 -0.000020244 -0.000056816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261130 RMS 0.000075025 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.089295001 at pt 285 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 14.25908 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001358 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07514 -14.25908 2 -0.07510 -13.98983 3 -0.07506 -13.72058 4 -0.07500 -13.45134 5 -0.07494 -13.18209 6 -0.07486 -12.91285 7 -0.07479 -12.64360 8 -0.07470 -12.37435 9 -0.07460 -12.10511 10 -0.07450 -11.83586 11 -0.07438 -11.56662 12 -0.07426 -11.29737 13 -0.07413 -11.02813 14 -0.07400 -10.75889 15 -0.07385 -10.48965 16 -0.07369 -10.22042 17 -0.07353 -9.95119 18 -0.07336 -9.68197 19 -0.07318 -9.41276 20 -0.07298 -9.14356 21 -0.07278 -8.87436 22 -0.07256 -8.60518 23 -0.07234 -8.33601 24 -0.07209 -8.06684 25 -0.07183 -7.79770 26 -0.07155 -7.52859 27 -0.07125 -7.25953 28 -0.07092 -6.99055 29 -0.07056 -6.72166 30 -0.07014 -6.45285 31 -0.06967 -6.18406 32 -0.06911 -5.91522 33 -0.06845 -5.64634 34 -0.06767 -5.37745 35 -0.06675 -5.10865 36 -0.06564 -4.84012 37 -0.06427 -4.57189 38 -0.06255 -4.30370 39 -0.06033 -4.03556 40 -0.05744 -3.76752 41 -0.05371 -3.49908 42 -0.04903 -3.23019 43 -0.04352 -2.96109 44 -0.03739 -2.69191 45 -0.03096 -2.42269 46 -0.02451 -2.15347 47 -0.01839 -1.88425 48 -0.01291 -1.61502 49 -0.00832 -1.34580 50 -0.00481 -1.07659 51 -0.00239 -0.80740 52 -0.00092 -0.53824 53 -0.00020 -0.26913 54 0.00000 0.00000 55 -0.00014 0.26911 56 -0.00050 0.53826 57 -0.00097 0.80745 58 -0.00151 1.07665 59 -0.00207 1.34585 60 -0.00262 1.61506 61 -0.00315 1.88428 62 -0.00364 2.15349 63 -0.00411 2.42271 64 -0.00454 2.69193 65 -0.00494 2.96115 66 -0.00531 3.23038 67 -0.00564 3.49961 68 -0.00595 3.76885 69 -0.00623 4.03808 70 -0.00649 4.30732 71 -0.00673 4.57656 72 -0.00695 4.84580 73 -0.00716 5.11504 74 -0.00734 5.38428 75 -0.00752 5.65353 76 -0.00768 5.92277 77 -0.00784 6.19202 78 -0.00798 6.46127 79 -0.00811 6.73051 80 -0.00823 6.99976 81 -0.00835 7.26901 82 -0.00846 7.53825 83 -0.00856 7.80749 84 -0.00865 8.07673 85 -0.00874 8.34596 86 -0.00882 8.61519 87 -0.00890 8.88442 88 -0.00897 9.15365 89 -0.00904 9.42287 90 -0.00910 9.69209 91 -0.00917 9.96131 92 -0.00922 10.23054 93 -0.00928 10.49976 94 -0.00933 10.76899 95 -0.00938 11.03822 96 -0.00943 11.30745 97 -0.00948 11.57667 98 -0.00952 11.84590 99 -0.00956 12.11511 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998215 -1.055771 -0.162356 2 6 0 -1.710174 -1.556240 0.035934 3 6 0 -0.634615 -0.676601 0.240892 4 6 0 -0.865777 0.713449 0.231460 5 6 0 -2.160159 1.207395 0.028870 6 6 0 -3.225788 0.325008 -0.161805 7 1 0 0.834686 -2.266705 0.228966 8 1 0 -3.829033 -1.742973 -0.317590 9 1 0 -1.541921 -2.631466 0.037327 10 6 0 0.731204 -1.197285 0.489587 11 6 0 0.305150 1.642394 0.384385 12 1 0 -2.337143 2.282310 0.016437 13 1 0 -4.231859 0.711367 -0.314916 14 1 0 0.717754 1.640562 1.411347 15 8 0 1.324508 1.260033 -0.546866 16 8 0 3.156540 -0.242066 0.464050 17 16 0 2.015311 -0.270209 -0.452367 18 1 0 0.080454 2.686680 0.087402 19 1 0 0.972943 -1.147453 1.573861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396008 0.000000 3 C 2.427548 1.404492 0.000000 4 C 2.798664 2.429551 1.409171 0.000000 5 C 2.420915 2.800038 2.433450 1.400160 0.000000 6 C 1.399407 2.423898 2.807056 2.423880 1.396614 7 H 4.038642 2.649214 2.165045 3.431166 4.591133 8 H 1.089312 2.156250 3.413702 3.887975 3.407322 9 H 2.154874 1.088312 2.164749 3.418086 3.888334 10 C 3.788618 2.508978 1.482707 2.503574 3.788763 11 C 4.300145 3.796604 2.506289 1.502463 2.528510 12 H 3.407605 3.889465 3.421131 2.161592 1.089459 13 H 2.160539 3.409403 3.895580 3.410137 2.157817 14 H 4.853368 4.243363 2.927133 2.181569 3.221996 15 O 4.919018 4.180950 2.865183 2.387864 3.532300 16 O 6.239833 5.059173 3.822496 4.140790 5.527893 17 S 5.082978 3.971341 2.769092 3.120236 4.455272 18 H 4.852477 4.605580 3.441881 2.193114 2.685528 19 H 4.335084 3.119525 2.140736 2.940389 4.212913 6 7 8 9 10 6 C 0.000000 7 H 4.832922 0.000000 8 H 2.159795 4.724754 0.000000 9 H 3.408196 2.412061 2.479167 0.000000 10 C 4.289461 1.105573 4.663161 2.725529 0.000000 11 C 3.808064 3.947862 5.389336 4.668832 2.873389 12 H 2.156964 5.549704 4.305835 4.977751 4.663283 13 H 1.088529 5.902084 2.487179 4.305156 5.377933 14 H 4.444886 4.083923 5.925437 5.024368 2.983822 15 O 4.661303 3.644135 5.969054 4.868414 2.732152 16 O 6.437964 3.089568 7.187622 5.288370 2.606790 17 S 5.282786 2.417455 6.028562 4.297584 1.842737 18 H 4.070730 5.012477 5.921987 5.560331 3.958587 19 H 4.775984 1.755159 5.195306 3.299662 1.112012 11 12 13 14 15 11 C 0.000000 12 H 2.743464 0.000000 13 H 4.684046 2.483466 0.000000 14 H 1.106750 3.419066 5.323726 0.000000 15 O 1.432661 3.843183 5.588206 2.085078 0.000000 16 O 3.418766 6.062457 7.490278 3.223249 2.575770 17 S 2.698676 5.067444 6.325308 2.967849 1.681600 18 H 1.108702 2.452209 4.760228 1.803703 1.996318 19 H 3.105487 5.014531 5.840604 2.804382 3.227548 16 17 18 19 16 O 0.000000 17 S 1.463904 0.000000 18 H 4.264003 3.574662 0.000000 19 H 2.611418 2.441657 4.207930 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186293 0.6905546 0.5684808 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.15976 -1.11230 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87084 -0.80670 -0.78776 -0.71688 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61065 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54453 -0.53554 -0.52746 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47644 -0.46801 -0.45628 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36632 -0.35908 -0.32605 Alpha virt. eigenvalues -- -0.00520 -0.00222 0.01035 0.03074 0.04478 Alpha virt. eigenvalues -- 0.08332 0.11278 0.12338 0.13329 0.15698 Alpha virt. eigenvalues -- 0.16407 0.16872 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19026 0.19521 0.19905 0.20428 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21501 0.21778 0.22141 Alpha virt. eigenvalues -- 0.23001 0.23415 0.26621 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110838 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206675 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.907022 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.102351 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.123431 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167084 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 O 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 S 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 0.810686 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853985 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846067 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611401 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.018018 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850884 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 O 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 S 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 0.848978 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.863607 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.562159 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.699602 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779397 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845720 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 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.792096 Mulliken charges: 1 1 C -0.110838 2 C -0.206675 3 C 0.092978 4 C -0.102351 5 C -0.123431 6 C -0.167084 7 H 0.189314 8 H 0.146015 9 H 0.153933 10 C -0.611401 11 C -0.018018 12 H 0.149116 13 H 0.151022 14 H 0.136393 15 O -0.562159 16 O -0.699602 17 S 1.220603 18 H 0.154280 19 H 0.207904 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035177 2 C -0.052741 3 C 0.092978 4 C -0.102351 5 C 0.025685 6 C -0.016061 10 C -0.214184 11 C 0.272655 15 O -0.562159 16 O -0.699602 17 S 1.220603 APT charges: 1 1 C -0.110838 2 C -0.206675 3 C 0.092978 4 C -0.102351 5 C -0.123431 6 C -0.167084 7 H 0.189314 8 H 0.146015 9 H 0.153933 10 C -0.611401 11 C -0.018018 12 H 0.149116 13 H 0.151022 14 H 0.136393 15 O -0.562159 16 O -0.699602 17 S 1.220603 18 H 0.154280 19 H 0.207904 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035177 2 C -0.052741 3 C 0.092978 4 C -0.102351 5 C 0.025685 6 C -0.016061 10 C -0.214184 11 C 0.272655 15 O -0.562159 16 O -0.699602 17 S 1.220603 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0455 Y= -0.9978 Z= -0.6133 Tot= 4.2116 N-N= 3.410667176635D+02 E-N=-6.103376190809D+02 KE=-3.436848087713D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.396 -5.623 95.103 11.355 -2.424 30.587 This type of calculation cannot be archived. NOT WHAT WE DID SHALL BE THE TEST WHEN ACT AND WILL ARE DONE, BUT WHAT OUR LORD INFERS WE WOULD- HAD WE DIVINER BEEN. EMILY DICKINSON POEMS NO. CLXXV Job cpu time: 0 days 0 hours 13 minutes 6.7 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Mon Nov 6 15:41:59 2017.