Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10043392/Gau-9892.inp" -scrdir="/home/scan-user-1/run/10043392/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 9893. 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 30-Jan-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1154544.cx1/rwf ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,phase(1,10)) pm6 geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,101=1,102=10/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,101=1,102=10/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,101=1,102=10/23(-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 0.21773 -1.28239 1.58581 C -0.90319 -1.39213 -0.53578 C -0.39357 -2.05583 0.57771 H 0.74822 -1.78294 2.39639 H -0.32934 -3.13812 0.60109 H -1.19512 -1.94192 -1.43263 O 0.7951 -0.81511 -1.21486 S 1.6198 0.12352 -0.43754 O 1.8828 1.51178 -0.63226 C 0.27013 0.09784 1.45665 H 0.82064 0.69998 2.18014 C -1.41963 -0.00458 -0.3901 C -2.40507 0.44512 -1.17893 H -2.82507 1.43864 -1.09963 H -2.86048 -0.14613 -1.96044 C -0.77653 0.80024 0.68217 C -1.118 2.06773 0.95813 H -0.64861 2.65242 1.73549 H -1.88137 2.61234 0.42315 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 0.217725 -1.282386 1.585805 2 6 0 -0.903194 -1.392131 -0.535775 3 6 0 -0.393566 -2.055833 0.577709 4 1 0 0.748216 -1.782937 2.396391 5 1 0 -0.329342 -3.138117 0.601088 6 1 0 -1.195120 -1.941920 -1.432631 7 8 0 0.795103 -0.815108 -1.214859 8 16 0 1.619796 0.123520 -0.437538 9 8 0 1.882799 1.511782 -0.632256 10 6 0 0.270125 0.097844 1.456650 11 1 0 0.820639 0.699976 2.180140 12 6 0 -1.419632 -0.004582 -0.390100 13 6 0 -2.405068 0.445120 -1.178926 14 1 0 -2.825069 1.438643 -1.099634 15 1 0 -2.860482 -0.146134 -1.960439 16 6 0 -0.776528 0.800239 0.682171 17 6 0 -1.117999 2.067731 0.958128 18 1 0 -0.648608 2.652417 1.735489 19 1 0 -1.881372 2.612341 0.423150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.402000 0.000000 3 C 1.410019 1.392863 0.000000 4 H 1.090423 3.387843 2.164658 0.000000 5 H 2.170873 2.161072 1.084440 2.494145 0.000000 6 H 3.397363 1.091714 2.167241 4.296887 2.513259 7 O 2.897487 1.917896 2.483069 3.738986 3.155695 8 S 2.834835 2.944881 3.135910 3.524966 3.939056 9 O 3.936958 4.025391 4.401560 4.616834 5.294928 10 C 1.387250 2.750720 2.418956 2.156159 3.400410 11 H 2.155574 3.837278 3.411241 2.493365 4.306602 12 C 2.866692 1.487690 2.489397 3.953055 3.462691 13 C 4.184144 2.458609 3.658780 5.262160 4.507402 14 H 4.886121 3.467683 4.575702 5.947195 5.483415 15 H 4.831384 2.722710 4.021793 5.889295 4.681886 16 C 2.478391 2.511160 2.883526 3.454880 3.964492 17 C 3.660795 3.774723 4.203963 4.514311 5.277339 18 H 4.031825 4.645624 4.855216 4.696837 5.909237 19 H 4.574590 4.232277 4.901969 5.488796 5.958878 6 7 8 9 10 6 H 0.000000 7 O 2.297415 0.000000 8 S 3.630428 1.471519 0.000000 9 O 4.694917 2.633804 1.426309 0.000000 10 C 3.828253 2.871593 2.325988 2.993905 0.000000 11 H 4.908667 3.717815 2.796997 3.113966 1.090443 12 C 2.211460 2.498446 3.042496 3.641984 2.505246 13 C 2.688178 3.439558 4.105193 4.452238 3.771408 14 H 3.767735 4.265948 4.682387 4.731576 4.232323 15 H 2.505366 3.790345 4.739708 5.197256 4.640767 16 C 3.488129 2.945860 2.730213 3.050579 1.479412 17 C 4.668938 4.085657 3.636394 3.441393 2.460867 18 H 5.607459 4.776252 4.032744 3.649012 2.729041 19 H 4.965497 4.646934 4.381003 4.061292 3.466952 11 12 13 14 15 11 H 0.000000 12 C 3.481573 0.000000 13 C 4.664061 1.339986 0.000000 14 H 4.959207 2.135788 1.081562 0.000000 15 H 5.604547 2.135896 1.080623 1.803817 0.000000 16 C 2.192010 1.486972 2.498386 2.789070 3.495980 17 C 2.668780 2.490619 2.975973 2.746675 4.056535 18 H 2.483632 3.488875 4.055999 3.774672 5.136551 19 H 3.747668 2.779004 2.745497 2.141729 3.774829 16 17 18 19 16 C 0.000000 17 C 1.341376 0.000000 18 H 2.134574 1.080035 0.000000 19 H 2.138103 1.079602 1.800985 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2954082 1.1016433 0.9365242 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5552471436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540743569E-02 A.U. after 22 cycles NFock= 21 Conv=0.33D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.45D-04 Max=4.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=1.13D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.30D-05 Max=2.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.40D-06 Max=9.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.55D-06 Max=3.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.70D-07 Max=6.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.72D-07 Max=1.73D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=2.81D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01436 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77213 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45401 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02839 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19593 0.20803 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21469 0.21973 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27505 0.28504 Alpha virt. eigenvalues -- 0.29044 0.29772 0.32660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005673 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877266 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.339782 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.863391 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.833274 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856824 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.610830 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 4.830057 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.612422 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.345789 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.832230 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.021870 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.319849 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838875 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843402 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.930407 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.358025 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838985 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 H 0.000000 5 H 0.000000 6 H 0.000000 7 O 0.000000 8 S 0.000000 9 O 0.000000 10 C 0.000000 11 H 0.000000 12 C 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841049 Mulliken charges: 1 1 C -0.005673 2 C 0.122734 3 C -0.339782 4 H 0.136609 5 H 0.166726 6 H 0.143176 7 O -0.610830 8 S 1.169943 9 O -0.612422 10 C -0.345789 11 H 0.167770 12 C -0.021870 13 C -0.319849 14 H 0.161125 15 H 0.156598 16 C 0.069593 17 C -0.358025 18 H 0.161015 19 H 0.158951 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130936 2 C 0.265910 3 C -0.173056 7 O -0.610830 8 S 1.169943 9 O -0.612422 10 C -0.178020 12 C -0.021870 13 C -0.002127 16 C 0.069593 17 C -0.038058 APT charges: 1 1 C -0.005673 2 C 0.122734 3 C -0.339782 4 H 0.136609 5 H 0.166726 6 H 0.143176 7 O -0.610830 8 S 1.169943 9 O -0.612422 10 C -0.345789 11 H 0.167770 12 C -0.021870 13 C -0.319849 14 H 0.161125 15 H 0.156598 16 C 0.069593 17 C -0.358025 18 H 0.161015 19 H 0.158951 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.130936 2 C 0.265910 3 C -0.173056 7 O -0.610830 8 S 1.169943 9 O -0.612422 10 C -0.178020 12 C -0.021870 13 C -0.002127 16 C 0.069593 17 C -0.038058 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6154 Y= -1.0779 Z= 1.4845 Tot= 1.9350 N-N= 3.495552471436D+02 E-N=-6.274442377334D+02 KE=-3.453929386786D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.726 17.886 123.313 17.776 5.517 75.233 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003071 -0.000007713 -0.000002080 2 6 -0.000004508 0.000001807 -0.000005361 3 6 0.000003364 0.000001899 0.000006971 4 1 -0.000000866 0.000000037 0.000000381 5 1 0.000000027 0.000000220 0.000000121 6 1 -0.000001976 -0.000001779 0.000000734 7 8 -0.000006195 -0.000002002 0.000002510 8 16 0.000014796 0.000005683 -0.000001378 9 8 -0.000002175 0.000003395 -0.000000457 10 6 0.000000286 -0.000001730 0.000000978 11 1 -0.000001698 0.000000069 0.000001427 12 6 0.000001518 0.000000252 -0.000005045 13 6 -0.000001773 -0.000001030 0.000004000 14 1 0.000000287 -0.000000058 0.000000112 15 1 0.000000002 -0.000000212 -0.000000223 16 6 0.000000814 0.000001566 -0.000000477 17 6 0.000000876 -0.000000126 -0.000002012 18 1 0.000000057 -0.000000070 -0.000000032 19 1 0.000000234 -0.000000208 -0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014796 RMS 0.000003194 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 1 10 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3052 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 0.168733 -1.283635 1.599892 2 6 0 -0.927224 -1.379849 -0.532077 3 6 0 -0.437685 -2.052401 0.597870 4 1 0 0.688757 -1.777289 2.421571 5 1 0 -0.392063 -3.135337 0.621600 6 1 0 -1.226849 -1.935343 -1.423616 7 8 0 0.727982 -0.819677 -1.190892 8 16 0 1.568220 0.124949 -0.414212 9 8 0 1.832562 1.513694 -0.615969 10 6 0 0.235054 0.102941 1.458061 11 1 0 0.778406 0.701489 2.189860 12 6 0 -1.466449 -0.000273 -0.374599 13 6 0 -2.453904 0.446438 -1.161842 14 1 0 -2.878952 1.437780 -1.078242 15 1 0 -2.906664 -0.144026 -1.945513 16 6 0 -0.823895 0.803557 0.698616 17 6 0 -1.166532 2.070276 0.975718 18 1 0 -0.695767 2.655164 1.751998 19 1 0 -1.931946 2.614061 0.443157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.399097 0.000000 3 C 1.400997 1.403123 0.000000 4 H 1.090540 3.390190 2.161122 0.000000 5 H 2.168028 2.167742 1.084156 2.500473 0.000000 6 H 3.393224 1.092333 2.173220 4.298836 2.513914 7 O 2.883832 1.867494 2.465371 3.737439 3.146729 8 S 2.828301 2.916428 3.128709 3.526136 3.942725 9 O 3.937438 3.999506 4.398234 4.622285 5.300379 10 C 1.395389 2.740475 2.416197 2.160895 3.402850 11 H 2.158815 3.827543 3.405470 2.491199 4.307049 12 C 2.866958 1.489561 2.493046 3.952375 3.460541 13 C 4.183127 2.462251 3.661410 5.259480 4.501218 14 H 4.885375 3.470818 4.577172 5.942551 5.476083 15 H 4.829770 2.728231 4.025736 5.887787 4.675600 16 C 2.480721 2.508494 2.883714 3.452167 3.963243 17 C 3.663502 3.772808 4.203624 4.509584 5.274809 18 H 4.035423 4.642402 4.853843 4.691682 5.907617 19 H 4.576344 4.232241 4.902308 5.483262 5.954717 6 7 8 9 10 6 H 0.000000 7 O 2.262793 0.000000 8 S 3.616091 1.483763 0.000000 9 O 4.680613 2.644854 1.428004 0.000000 10 C 3.820448 2.848009 2.298526 2.973862 0.000000 11 H 4.902157 3.707556 2.781618 3.105415 1.090423 12 C 2.214123 2.480581 3.037510 3.637833 2.502879 13 C 2.692038 3.424659 4.103631 4.450933 3.769930 14 H 3.771828 4.256616 4.684209 4.734747 4.232217 15 H 2.510572 3.773143 4.737280 5.193841 4.638502 16 C 3.488240 2.934868 2.724171 3.047817 1.479523 17 C 4.669628 4.078629 3.632503 3.440613 2.463230 18 H 5.607078 4.770973 4.027418 3.647282 2.732520 19 H 4.967804 4.640678 4.379718 4.062521 3.468665 11 12 13 14 15 11 H 0.000000 12 C 3.479697 0.000000 13 C 4.663345 1.339541 0.000000 14 H 4.959726 2.135012 1.081857 0.000000 15 H 5.603209 2.136038 1.080639 1.804173 0.000000 16 C 2.191254 1.486879 2.499154 2.789754 3.496751 17 C 2.670300 2.490076 2.977136 2.747942 4.057683 18 H 2.486313 3.488225 4.057090 3.776053 5.137618 19 H 3.748988 2.778517 2.747190 2.143621 3.776621 16 17 18 19 16 C 0.000000 17 C 1.341180 0.000000 18 H 2.134122 1.079965 0.000000 19 H 2.137981 1.079436 1.800804 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2977717 1.1073615 0.9395453 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8881872225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.090634 0.004513 0.031532 Rot= 1.000000 0.000007 0.000038 0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.907921369912E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=9.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=4.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.03D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.28D-05 Max=2.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.11D-06 Max=9.51D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.59D-06 Max=3.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.91D-07 Max=6.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.83D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.09D-08 Max=2.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-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 -0.000260331 -0.001368784 -0.000539585 2 6 0.005350966 0.002576906 -0.003268519 3 6 0.001048657 0.000018275 0.001273417 4 1 -0.000280240 0.000108072 0.000123694 5 1 -0.000317107 0.000081140 0.000072007 6 1 0.000168718 0.000030437 -0.000099435 7 8 -0.006069055 -0.002666170 0.001576823 8 16 -0.001613290 -0.000036078 0.004305672 9 8 -0.000643055 -0.000023655 -0.000080706 10 6 0.002867281 0.001038689 -0.003504134 11 1 0.000057636 -0.000025543 -0.000091102 12 6 0.000020679 0.000349520 -0.000217531 13 6 -0.000152642 -0.000216751 0.000121025 14 1 -0.000085772 -0.000064853 0.000067591 15 1 0.000028272 -0.000002091 -0.000020009 16 6 0.000021529 0.000192160 0.000053453 17 6 -0.000115372 0.000009753 0.000179676 18 1 0.000011307 0.000006303 -0.000000054 19 1 -0.000038181 -0.000007330 0.000047716 ------------------------------------------------------------------- Cartesian Forces: Max 0.006069055 RMS 0.001573424 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 = 0.000006229 at pt 44 Maximum DWI gradient std dev = 0.035635906 at pt 38 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 0.30507 # 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 0.167650 -1.288234 1.597530 2 6 0 -0.903455 -1.369367 -0.545315 3 6 0 -0.433602 -2.051727 0.602318 4 1 0 0.676198 -1.773582 2.431071 5 1 0 -0.408400 -3.134918 0.625699 6 1 0 -1.215537 -1.932512 -1.428858 7 8 0 0.708465 -0.827902 -1.185406 8 16 0 1.565383 0.124514 -0.407375 9 8 0 1.830523 1.513884 -0.616262 10 6 0 0.247512 0.106158 1.442789 11 1 0 0.781770 0.700374 2.184794 12 6 0 -1.466224 0.001387 -0.375232 13 6 0 -2.454766 0.445646 -1.161519 14 1 0 -2.883701 1.435315 -1.074619 15 1 0 -2.905307 -0.144073 -1.947048 16 6 0 -0.824025 0.804262 0.698875 17 6 0 -1.167119 2.070503 0.976422 18 1 0 -0.695100 2.655570 1.751721 19 1 0 -1.933831 2.613814 0.445568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.397005 0.000000 3 C 1.390997 1.415429 0.000000 4 H 1.090402 3.393754 2.157165 0.000000 5 H 2.164840 2.175667 1.083737 2.507779 0.000000 6 H 3.389295 1.093241 2.179750 4.301508 2.513654 7 O 2.872127 1.816916 2.449085 3.738216 3.138441 8 S 2.822970 2.888922 3.122731 3.528484 3.948033 9 O 3.939275 3.974016 4.395996 4.628838 5.307222 10 C 1.405223 2.730285 2.413872 2.166541 3.406235 11 H 2.162541 3.818024 3.399326 2.488425 4.307754 12 C 2.867831 1.491511 2.497437 3.951686 3.457928 13 C 4.182792 2.465876 3.665119 5.256863 4.494686 14 H 4.885574 3.473870 4.579799 5.937993 5.468567 15 H 4.828685 2.733791 4.030848 5.886459 4.668911 16 C 2.483855 2.505789 2.884168 3.449123 3.961722 17 C 3.667219 3.770664 4.203663 4.504532 5.272103 18 H 4.040013 4.638955 4.852644 4.686082 5.905919 19 H 4.579215 4.231932 4.903318 5.477565 5.950404 6 7 8 9 10 6 H 0.000000 7 O 2.231863 0.000000 8 S 3.606702 1.498913 0.000000 9 O 4.670807 2.658364 1.429784 0.000000 10 C 3.813534 2.827075 2.271614 2.954202 0.000000 11 H 4.896918 3.701250 2.768574 3.099612 1.090456 12 C 2.216515 2.464422 3.034277 3.635145 2.500614 13 C 2.694957 3.410062 4.102860 4.449959 3.768286 14 H 3.774985 4.247126 4.685911 4.737105 4.231842 15 H 2.514430 3.755938 4.736012 5.191136 4.636149 16 C 3.488619 2.926260 2.719397 3.046272 1.479509 17 C 4.670315 4.073336 3.628820 3.439815 2.465224 18 H 5.606910 4.767734 4.022154 3.645485 2.735591 19 H 4.969758 4.635430 4.378199 4.062965 3.470020 11 12 13 14 15 11 H 0.000000 12 C 3.477901 0.000000 13 C 4.662388 1.338965 0.000000 14 H 4.959797 2.134134 1.082119 0.000000 15 H 5.601763 2.136053 1.080653 1.804457 0.000000 16 C 2.190280 1.486853 2.499797 2.790299 3.497425 17 C 2.671252 2.489512 2.978085 2.748979 4.058611 18 H 2.488270 3.487585 4.057975 3.777194 5.138474 19 H 3.749753 2.777974 2.748646 2.145246 3.778137 16 17 18 19 16 C 0.000000 17 C 1.340937 0.000000 18 H 2.133647 1.079905 0.000000 19 H 2.137828 1.079277 1.800620 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2995039 1.1124364 0.9420689 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1660197030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000200 0.000030 0.000090 Rot= 1.000000 0.000020 0.000043 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.754915893168E-02 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.52D-04 Max=4.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.85D-05 Max=1.19D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.10D-05 Max=2.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.76D-06 Max=8.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.46D-06 Max=2.52D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.22D-07 Max=5.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.73D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.23D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=7.02D-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 -0.000409330 -0.002486201 -0.000959282 2 6 0.012112829 0.005481567 -0.006910885 3 6 0.002049799 0.000092665 0.002278888 4 1 -0.000599569 0.000212940 0.000353236 5 1 -0.000725596 0.000101332 0.000169460 6 1 0.000438334 0.000118171 -0.000187859 7 8 -0.013456699 -0.005891250 0.003347475 8 16 -0.003599889 -0.000310324 0.009622556 9 8 -0.001399241 0.000120756 -0.000195639 10 6 0.006395502 0.001870501 -0.007836847 11 1 0.000146657 -0.000057659 -0.000226920 12 6 0.000029059 0.000799048 -0.000348356 13 6 -0.000400550 -0.000409702 0.000202882 14 1 -0.000197318 -0.000120222 0.000147526 15 1 0.000064597 0.000000586 -0.000057612 16 6 -0.000117732 0.000388451 0.000135182 17 6 -0.000274675 0.000076576 0.000377022 18 1 0.000031416 0.000022435 -0.000008899 19 1 -0.000087595 -0.000009670 0.000098073 ------------------------------------------------------------------- Cartesian Forces: Max 0.013456699 RMS 0.003465936 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 = 0.000004251 at pt 70 Maximum DWI gradient std dev = 0.011255707 at pt 14 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 = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 0.61012 # 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 0.166758 -1.292912 1.595515 2 6 0 -0.879848 -1.358800 -0.558559 3 6 0 -0.429622 -2.051295 0.606764 4 1 0 0.663109 -1.769495 2.440971 5 1 0 -0.425420 -3.134347 0.629764 6 1 0 -1.205760 -1.929921 -1.433287 7 8 0 0.688890 -0.836563 -1.180804 8 16 0 1.562827 0.124253 -0.400309 9 8 0 1.828517 1.514232 -0.616564 10 6 0 0.259919 0.109564 1.427519 11 1 0 0.785060 0.699309 2.179767 12 6 0 -1.466221 0.002941 -0.375754 13 6 0 -2.455599 0.444903 -1.161185 14 1 0 -2.888248 1.432932 -1.071286 15 1 0 -2.903917 -0.144092 -1.948537 16 6 0 -0.824371 0.804940 0.699184 17 6 0 -1.167681 2.070723 0.977129 18 1 0 -0.694375 2.656052 1.751393 19 1 0 -1.935667 2.613594 0.447856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.395779 0.000000 3 C 1.381463 1.428367 0.000000 4 H 1.090088 3.398023 2.153551 0.000000 5 H 2.161997 2.184304 1.083304 2.515588 0.000000 6 H 3.385739 1.094325 2.186077 4.304449 2.513116 7 O 2.861612 1.766596 2.433526 3.740091 3.130440 8 S 2.817921 2.862019 3.117220 3.531097 3.953814 9 O 3.941421 3.948787 4.394168 4.635684 5.314401 10 C 1.415571 2.720233 2.412139 2.172674 3.410140 11 H 2.166239 3.808696 3.393466 2.485577 4.308676 12 C 2.869103 1.493850 2.501952 3.950887 3.454982 13 C 4.182840 2.469715 3.668955 5.254086 4.487778 14 H 4.886216 3.477114 4.582633 5.933264 5.460689 15 H 4.827954 2.739418 4.035979 5.885014 4.661782 16 C 2.487314 2.503351 2.884865 3.445887 3.960046 17 C 3.671126 3.768662 4.203918 4.499100 5.269190 18 H 4.044770 4.635657 4.851741 4.680145 5.904160 19 H 4.582368 4.231730 4.904550 5.471528 5.945819 6 7 8 9 10 6 H 0.000000 7 O 2.202017 0.000000 8 S 3.598854 1.515291 0.000000 9 O 4.662196 2.672706 1.431573 0.000000 10 C 3.806826 2.807583 2.244714 2.934599 0.000000 11 H 4.891869 3.696159 2.755432 3.093925 1.090619 12 C 2.218597 2.448954 3.031576 3.632808 2.498543 13 C 2.697392 3.395637 4.102377 4.449015 3.766680 14 H 3.777643 4.237749 4.687741 4.739331 4.231581 15 H 2.517619 3.738609 4.735064 5.188461 4.633784 16 C 3.488890 2.918707 2.714947 3.045013 1.479765 17 C 4.670836 4.068888 3.625156 3.439004 2.467192 18 H 5.606679 4.765455 4.016813 3.643618 2.738645 19 H 4.971418 4.630812 4.376719 4.063333 3.471384 11 12 13 14 15 11 H 0.000000 12 C 3.476188 0.000000 13 C 4.661390 1.338321 0.000000 14 H 4.959913 2.133260 1.082344 0.000000 15 H 5.600248 2.135939 1.080660 1.804666 0.000000 16 C 2.189419 1.486831 2.500301 2.790792 3.497942 17 C 2.672136 2.489004 2.978995 2.750115 4.059488 18 H 2.490196 3.487048 4.058843 3.778441 5.139296 19 H 3.750515 2.777449 2.750012 2.146897 3.779555 16 17 18 19 16 C 0.000000 17 C 1.340642 0.000000 18 H 2.133227 1.079868 0.000000 19 H 2.137609 1.079186 1.800505 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3010029 1.1172064 0.9443823 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.4235478737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000227 0.000034 0.000099 Rot= 1.000000 0.000025 0.000044 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.484202071078E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.64D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.96D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.79D-05 Max=1.06D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.78D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.93D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.21D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.22D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.89D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.20D-09 Max=6.44D-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 -0.000444483 -0.003515035 -0.001212096 2 6 0.018841023 0.008388970 -0.010463169 3 6 0.002945002 0.000105866 0.003177268 4 1 -0.000947570 0.000336849 0.000618204 5 1 -0.001178561 0.000126474 0.000264661 6 1 0.000614416 0.000181006 -0.000244839 7 8 -0.020850392 -0.009397868 0.004432542 8 16 -0.005230907 -0.000404761 0.015449327 9 8 -0.002178295 0.000394563 -0.000344972 10 6 0.009973586 0.002686861 -0.012251116 11 1 0.000238402 -0.000080005 -0.000359837 12 6 -0.000053968 0.001201767 -0.000429584 13 6 -0.000663353 -0.000590220 0.000300462 14 1 -0.000304075 -0.000178588 0.000218366 15 1 0.000102718 0.000003439 -0.000094116 16 6 -0.000355044 0.000572638 0.000214679 17 6 -0.000426512 0.000140948 0.000594410 18 1 0.000055134 0.000041392 -0.000020562 19 1 -0.000137121 -0.000014298 0.000150373 ------------------------------------------------------------------- Cartesian Forces: Max 0.020850392 RMS 0.005373243 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 = 0.000004327 at pt 26 Maximum DWI gradient std dev = 0.006972174 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 0.91520 # 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 0.166136 -1.297315 1.593895 2 6 0 -0.856311 -1.348294 -0.571613 3 6 0 -0.425915 -2.051010 0.610850 4 1 0 0.649298 -1.764891 2.451340 5 1 0 -0.443325 -3.133494 0.633784 6 1 0 -1.197158 -1.927405 -1.436999 7 8 0 0.669352 -0.845474 -1.176988 8 16 0 1.560432 0.124066 -0.392905 9 8 0 1.826443 1.514675 -0.616915 10 6 0 0.272462 0.112928 1.412092 11 1 0 0.788748 0.698338 2.174320 12 6 0 -1.466318 0.004427 -0.376234 13 6 0 -2.456453 0.444161 -1.160809 14 1 0 -2.892866 1.430449 -1.068042 15 1 0 -2.902403 -0.144099 -1.950041 16 6 0 -0.824867 0.805626 0.699442 17 6 0 -1.168223 2.070920 0.977896 18 1 0 -0.693521 2.656648 1.750987 19 1 0 -1.937653 2.613300 0.450231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.395292 0.000000 3 C 1.372937 1.441273 0.000000 4 H 1.089626 3.402742 2.150662 0.000000 5 H 2.159817 2.193280 1.082868 2.523967 0.000000 6 H 3.382588 1.095645 2.191753 4.307550 2.512182 7 O 2.852224 1.716670 2.418531 3.743060 3.122817 8 S 2.812785 2.835565 3.111921 3.533844 3.959903 9 O 3.943550 3.923750 4.392565 4.642781 5.321802 10 C 1.425884 2.710053 2.410881 2.179048 3.414290 11 H 2.169601 3.799351 3.388031 2.482677 4.309779 12 C 2.870688 1.496709 2.506311 3.949872 3.451551 13 C 4.183193 2.473964 3.672565 5.251020 4.480275 14 H 4.887136 3.480720 4.585311 5.928167 5.452159 15 H 4.827559 2.745295 4.040726 5.883341 4.653999 16 C 2.490883 2.501188 2.885720 3.442364 3.958100 17 C 3.674911 3.766867 4.204289 4.493091 5.265911 18 H 4.049384 4.632552 4.851141 4.673721 5.902245 19 H 4.585499 4.231748 4.905806 5.464916 5.940737 6 7 8 9 10 6 H 0.000000 7 O 2.173025 0.000000 8 S 3.592070 1.532586 0.000000 9 O 4.654311 2.687535 1.433435 0.000000 10 C 3.800008 2.789156 2.217432 2.914896 0.000000 11 H 4.886713 3.691731 2.741519 3.087752 1.090984 12 C 2.220280 2.434056 3.029160 3.630572 2.496646 13 C 2.699338 3.381431 4.102134 4.448035 3.765171 14 H 3.779780 4.228604 4.689809 4.741569 4.231574 15 H 2.520169 3.721152 4.734288 5.185629 4.631390 16 C 3.488902 2.912012 2.710609 3.043845 1.480484 17 C 4.671097 4.065164 3.621449 3.438147 2.469378 18 H 5.606286 4.763961 4.011303 3.641605 2.741986 19 H 4.972722 4.626816 4.375358 4.063766 3.472988 11 12 13 14 15 11 H 0.000000 12 C 3.474501 0.000000 13 C 4.660366 1.337643 0.000000 14 H 4.960158 2.132411 1.082510 0.000000 15 H 5.598629 2.135713 1.080653 1.804776 0.000000 16 C 2.188728 1.486761 2.500652 2.791239 3.498270 17 C 2.673040 2.488558 2.979922 2.751446 4.060358 18 H 2.492250 3.486626 4.059752 3.779895 5.140133 19 H 3.751376 2.776944 2.751321 2.148655 3.780913 16 17 18 19 16 C 0.000000 17 C 1.340297 0.000000 18 H 2.132905 1.079857 0.000000 19 H 2.137307 1.079180 1.800475 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3024006 1.1217545 0.9465552 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.6701255213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000252 0.000041 0.000106 Rot= 1.000000 0.000031 0.000043 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107145179373E-02 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.38D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=6.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.17D-04 Max=4.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.84D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.74D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.91D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.39D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.14D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.49D-08 Max=2.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.12D-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 -0.000297986 -0.004068464 -0.001207533 2 6 0.024135864 0.010633602 -0.013143382 3 6 0.003468481 0.000082935 0.003602370 4 1 -0.001272355 0.000471396 0.000858915 5 1 -0.001597881 0.000173424 0.000336240 6 1 0.000707357 0.000232996 -0.000264926 7 8 -0.026647625 -0.012298276 0.004643804 8 16 -0.006460225 -0.000457060 0.020967507 9 8 -0.002957005 0.000605521 -0.000539917 10 6 0.013065047 0.003282429 -0.016022624 11 1 0.000357853 -0.000087803 -0.000516064 12 6 -0.000101294 0.001496878 -0.000510571 13 6 -0.000912149 -0.000775386 0.000424712 14 1 -0.000409542 -0.000239715 0.000282562 15 1 0.000144333 0.000003281 -0.000127869 16 6 -0.000570972 0.000740220 0.000189962 17 6 -0.000541922 0.000170976 0.000849913 18 1 0.000083904 0.000062258 -0.000035680 19 1 -0.000193882 -0.000029212 0.000212581 ------------------------------------------------------------------- Cartesian Forces: Max 0.026647625 RMS 0.006928685 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 = 0.000008480 at pt 27 Maximum DWI gradient std dev = 0.005790336 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.22028 # 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 0.165824 -1.301211 1.592648 2 6 0 -0.832933 -1.337975 -0.584327 3 6 0 -0.422568 -2.050775 0.614378 4 1 0 0.634590 -1.759590 2.462222 5 1 0 -0.462305 -3.132203 0.637743 6 1 0 -1.189451 -1.924830 -1.440119 7 8 0 0.650009 -0.854474 -1.173974 8 16 0 1.558089 0.123885 -0.385008 9 8 0 1.824191 1.515125 -0.617355 10 6 0 0.285348 0.116135 1.396300 11 1 0 0.793304 0.697534 2.167964 12 6 0 -1.466407 0.005871 -0.376726 13 6 0 -2.457367 0.443365 -1.160363 14 1 0 -2.897822 1.427693 -1.064684 15 1 0 -2.900677 -0.144130 -1.951622 16 6 0 -0.825428 0.806347 0.699566 17 6 0 -1.168753 2.071077 0.978784 18 1 0 -0.692469 2.657376 1.750484 19 1 0 -1.939985 2.612824 0.452942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.395430 0.000000 3 C 1.365674 1.453746 0.000000 4 H 1.089042 3.407762 2.148697 0.000000 5 H 2.158454 2.202289 1.082410 2.532977 0.000000 6 H 3.379844 1.097217 2.196572 4.310765 2.510777 7 O 2.843977 1.667505 2.404114 3.747184 3.115704 8 S 2.807210 2.809582 3.106594 3.536530 3.966122 9 O 3.945382 3.898920 4.390984 4.650022 5.329258 10 C 1.435865 2.699606 2.409989 2.185521 3.418493 11 H 2.172487 3.789861 3.383073 2.479766 4.311035 12 C 2.872468 1.500102 2.510315 3.948502 3.447445 13 C 4.183748 2.478664 3.675711 5.247507 4.471929 14 H 4.888175 3.484742 4.587578 5.922480 5.442670 15 H 4.827434 2.751423 4.044834 5.881313 4.645326 16 C 2.494389 2.499310 2.886642 3.438407 3.955737 17 C 3.678348 3.765332 4.204670 4.486272 5.262082 18 H 4.053639 4.629676 4.850801 4.666609 5.900034 19 H 4.588357 4.232056 4.906910 5.457439 5.934899 6 7 8 9 10 6 H 0.000000 7 O 2.144787 0.000000 8 S 3.586011 1.550569 0.000000 9 O 4.646748 2.702503 1.435390 0.000000 10 C 3.792868 2.771528 2.189290 2.894826 0.000000 11 H 4.881227 3.687521 2.726102 3.080452 1.091563 12 C 2.221512 2.419713 3.026809 3.628193 2.494880 13 C 2.700782 3.367545 4.102089 4.446939 3.763787 14 H 3.781388 4.219874 4.692230 4.743960 4.231926 15 H 2.522067 3.703606 4.733573 5.182448 4.628939 16 C 3.488566 2.906095 2.706143 3.042553 1.481774 17 C 4.671059 4.062156 3.617617 3.437216 2.471948 18 H 5.605672 4.763170 4.005486 3.639365 2.745811 19 H 4.973659 4.623535 4.374185 4.064418 3.474980 11 12 13 14 15 11 H 0.000000 12 C 3.472771 0.000000 13 C 4.659316 1.336970 0.000000 14 H 4.960600 2.131622 1.082615 0.000000 15 H 5.596864 2.135399 1.080632 1.804797 0.000000 16 C 2.188225 1.486614 2.500863 2.791678 3.498408 17 C 2.674029 2.488189 2.980926 2.753069 4.061279 18 H 2.494552 3.486329 4.060756 3.781650 5.141032 19 H 3.752399 2.776478 2.752633 2.150623 3.782281 16 17 18 19 16 C 0.000000 17 C 1.339917 0.000000 18 H 2.132702 1.079868 0.000000 19 H 2.136918 1.079258 1.800527 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3038179 1.1261475 0.9486445 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9128958541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000276 0.000051 0.000110 Rot= 1.000000 0.000036 0.000041 0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345352231915E-02 A.U. after 16 cycles NFock= 15 Conv=0.38D-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=1.36D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=4.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.93D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.09D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.87D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.07D-07 Max=5.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.14D-07 Max=9.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.43D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=3.77D-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 -0.000005803 -0.003954222 -0.001027282 2 6 0.026963092 0.011745581 -0.014405922 3 6 0.003515245 0.000123114 0.003438046 4 1 -0.001531325 0.000605998 0.001032450 5 1 -0.001923149 0.000243114 0.000376166 6 1 0.000720573 0.000270329 -0.000254059 7 8 -0.029642433 -0.013915796 0.003933230 8 16 -0.007299430 -0.000606505 0.025559296 9 8 -0.003716247 0.000632634 -0.000781310 10 6 0.015322461 0.003499818 -0.018724782 11 1 0.000509070 -0.000076623 -0.000694073 12 6 -0.000040478 0.001659130 -0.000608602 13 6 -0.001133429 -0.000972814 0.000569511 14 1 -0.000510542 -0.000302840 0.000341512 15 1 0.000186634 -0.000001243 -0.000156969 16 6 -0.000660069 0.000878862 0.000024044 17 6 -0.000611659 0.000147076 0.001142237 18 1 0.000117166 0.000081940 -0.000052944 19 1 -0.000259676 -0.000057552 0.000289452 ------------------------------------------------------------------- Cartesian Forces: Max 0.029642433 RMS 0.007879513 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 = 0.000010607 at pt 28 Maximum DWI gradient std dev = 0.004919124 at pt 25 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.52536 # 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 0.165823 -1.304452 1.591683 2 6 0 -0.810002 -1.327978 -0.596560 3 6 0 -0.419625 -2.050477 0.617282 4 1 0 0.618745 -1.753351 2.473663 5 1 0 -0.482615 -3.130288 0.641689 6 1 0 -1.182536 -1.922158 -1.442750 7 8 0 0.631143 -0.863384 -1.171892 8 16 0 1.555709 0.123647 -0.376398 9 8 0 1.821624 1.515487 -0.617930 10 6 0 0.298835 0.119137 1.379840 11 1 0 0.799186 0.696979 2.160210 12 6 0 -1.466395 0.007293 -0.377279 13 6 0 -2.458387 0.442454 -1.159817 14 1 0 -2.903390 1.424484 -1.061007 15 1 0 -2.898660 -0.144225 -1.953341 16 6 0 -0.825951 0.807125 0.699481 17 6 0 -1.169282 2.071169 0.979870 18 1 0 -0.691130 2.658241 1.749858 19 1 0 -1.942877 2.612042 0.456295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.396078 0.000000 3 C 1.359690 1.465541 0.000000 4 H 1.088365 3.412994 2.147707 0.000000 5 H 2.157924 2.211054 1.081922 2.542652 0.000000 6 H 3.377486 1.099031 2.200507 4.314093 2.508854 7 O 2.836972 1.619800 2.390491 3.752635 3.109402 8 S 2.800819 2.784290 3.100993 3.538908 3.972323 9 O 3.946659 3.874429 4.389195 4.657269 5.336607 10 C 1.445398 2.688832 2.409336 2.192032 3.422615 11 H 2.174878 3.780174 3.378555 2.476878 4.312411 12 C 2.874303 1.503956 2.513821 3.946586 3.442460 13 C 4.184365 2.483719 3.678225 5.243327 4.462463 14 H 4.889164 3.489131 4.589237 5.915908 5.431875 15 H 4.827460 2.757648 4.048150 5.878758 4.635518 16 C 2.497677 2.497727 2.887515 3.433788 3.952776 17 C 3.681255 3.764096 4.204928 4.478327 5.257474 18 H 4.057379 4.627067 4.850615 4.658520 5.897337 19 H 4.590713 4.232690 4.907677 5.448701 5.927992 6 7 8 9 10 6 H 0.000000 7 O 2.117497 0.000000 8 S 3.580559 1.569033 0.000000 9 O 4.639257 2.717195 1.437452 0.000000 10 C 3.785282 2.754472 2.159659 2.873980 0.000000 11 H 4.875286 3.683189 2.708398 3.071383 1.092351 12 C 2.222293 2.406066 3.024343 3.625414 2.493193 13 C 2.701710 3.354184 4.102237 4.445620 3.762534 14 H 3.782470 4.211836 4.695150 4.746616 4.232719 15 H 2.523258 3.686103 4.732854 5.178711 4.626384 16 C 3.487878 2.900993 2.701289 3.040888 1.483697 17 C 4.670752 4.059953 3.613570 3.436170 2.475030 18 H 5.604844 4.763074 3.999178 3.636790 2.750271 19 H 4.974280 4.621164 4.373282 4.065447 3.477468 11 12 13 14 15 11 H 0.000000 12 C 3.470932 0.000000 13 C 4.658234 1.336331 0.000000 14 H 4.961308 2.130932 1.082670 0.000000 15 H 5.594907 2.135021 1.080607 1.804752 0.000000 16 C 2.187905 1.486375 2.500965 2.792169 3.498379 17 C 2.675157 2.487914 2.982075 2.755089 4.062320 18 H 2.497194 3.486154 4.061911 3.783810 5.142051 19 H 3.753625 2.776076 2.754030 2.152925 3.783764 16 17 18 19 16 C 0.000000 17 C 1.339516 0.000000 18 H 2.132627 1.079891 0.000000 19 H 2.136443 1.079409 1.800642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3053783 1.1304354 0.9506942 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1569480713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000303 0.000063 0.000113 Rot= 1.000000 0.000041 0.000037 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.831553656104E-02 A.U. after 16 cycles NFock= 15 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=1.35D-02 Max=8.45D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=4.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.72D-04 Max=4.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.55D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.01D-07 Max=5.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=7.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.21D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.79D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000337994 -0.003235524 -0.000825557 2 6 0.026757267 0.011540705 -0.014099257 3 6 0.003132686 0.000290495 0.002838514 4 1 -0.001697291 0.000731213 0.001112961 5 1 -0.002117635 0.000329586 0.000389088 6 1 0.000656080 0.000283269 -0.000219823 7 8 -0.029249045 -0.013939434 0.002331947 8 16 -0.007709581 -0.000897803 0.028891552 9 8 -0.004445889 0.000427669 -0.001057527 10 6 0.016592859 0.003350118 -0.020210388 11 1 0.000676824 -0.000046960 -0.000875700 12 6 0.000129778 0.001690528 -0.000715302 13 6 -0.001321379 -0.001181172 0.000721144 14 1 -0.000599050 -0.000364002 0.000393140 15 1 0.000223237 -0.000010824 -0.000178132 16 6 -0.000550867 0.000976555 -0.000268203 17 6 -0.000637424 0.000057811 0.001459750 18 1 0.000153130 0.000096076 -0.000069628 19 1 -0.000331695 -0.000098305 0.000381420 ------------------------------------------------------------------- Cartesian Forces: Max 0.029249045 RMS 0.008128973 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011148 at pt 19 Maximum DWI gradient std dev = 0.004632376 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 = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 1.83040 # 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 0.166122 -1.306908 1.590852 2 6 0 -0.788077 -1.318506 -0.608145 3 6 0 -0.417125 -2.049972 0.619583 4 1 0 0.601453 -1.745823 2.485707 5 1 0 -0.504593 -3.127523 0.645771 6 1 0 -1.176511 -1.919447 -1.444956 7 8 0 0.613227 -0.871976 -1.171047 8 16 0 1.553227 0.123285 -0.366762 9 8 0 1.818544 1.515652 -0.618701 10 6 0 0.313254 0.121941 1.362292 11 1 0 0.806896 0.696777 2.150516 12 6 0 -1.466207 0.008718 -0.377934 13 6 0 -2.459575 0.441344 -1.159131 14 1 0 -2.909868 1.420617 -1.056794 15 1 0 -2.896288 -0.144447 -1.955246 16 6 0 -0.826297 0.807989 0.699097 17 6 0 -1.169825 2.071151 0.981258 18 1 0 -0.689381 2.659236 1.749081 19 1 0 -1.946605 2.610791 0.460704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.397127 0.000000 3 C 1.354874 1.476470 0.000000 4 H 1.087623 3.418379 2.147656 0.000000 5 H 2.158164 2.219281 1.081412 2.552998 0.000000 6 H 3.375499 1.101028 2.203639 4.317570 2.506403 7 O 2.831458 1.574770 2.378162 3.759734 3.104486 8 S 2.793164 2.760205 3.094868 3.540624 3.978391 9 O 3.947084 3.850589 4.386939 4.664320 5.343681 10 C 1.454475 2.677768 2.408791 2.198559 3.426557 11 H 2.176826 3.770347 3.374405 2.474036 4.313876 12 C 2.876020 1.508105 2.516708 3.943865 3.436376 13 C 4.184863 2.488889 3.679957 5.238171 4.451566 14 H 4.889902 3.493720 4.590097 5.908048 5.419377 15 H 4.827471 2.763630 4.050558 5.875428 4.624309 16 C 2.500582 2.496462 2.888197 3.428177 3.948998 17 C 3.683428 3.763204 4.204880 4.468789 5.251789 18 H 4.060446 4.624790 4.850414 4.649023 5.893896 19 H 4.592300 4.233674 4.907877 5.438136 5.919619 6 7 8 9 10 6 H 0.000000 7 O 2.091741 0.000000 8 S 3.575853 1.587773 0.000000 9 O 4.631733 2.731052 1.439636 0.000000 10 C 3.777209 2.737821 2.127713 2.851783 0.000000 11 H 4.868875 3.678488 2.687487 3.059829 1.093350 12 C 2.222674 2.393469 3.021628 3.621934 2.491524 13 C 2.702089 3.341715 4.102632 4.443929 3.761406 14 H 3.783018 4.204906 4.698769 4.749614 4.234035 15 H 2.523620 3.668918 4.732140 5.174158 4.623655 16 C 3.486907 2.896886 2.695739 3.038513 1.486293 17 C 4.670271 4.058779 3.609204 3.434938 2.478736 18 H 5.603883 4.763758 3.992133 3.633712 2.755494 19 H 4.974700 4.620066 4.372780 4.067037 3.480546 11 12 13 14 15 11 H 0.000000 12 C 3.468931 0.000000 13 C 4.657128 1.335745 0.000000 14 H 4.962370 2.130368 1.082687 0.000000 15 H 5.592719 2.134596 1.080587 1.804667 0.000000 16 C 2.187763 1.486040 2.501007 2.792800 3.498218 17 C 2.676470 2.487745 2.983453 2.757644 4.063570 18 H 2.500248 3.486101 4.063290 3.786512 5.143259 19 H 3.755088 2.775766 2.755631 2.155734 3.785504 16 17 18 19 16 C 0.000000 17 C 1.339106 0.000000 18 H 2.132681 1.079918 0.000000 19 H 2.135888 1.079618 1.800799 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3072163 1.1346423 0.9527346 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.4046355586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000337 0.000076 0.000117 Rot= 1.000000 0.000048 0.000031 0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130804696012E-01 A.U. after 15 cycles NFock= 14 Conv=0.97D-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=1.34D-02 Max=8.50D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=4.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=1.02D-07 Max=7.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.00D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.35D-09 Max=4.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000639736 -0.002093977 -0.000735957 2 6 0.023470144 0.010071989 -0.012384526 3 6 0.002420283 0.000591052 0.002057366 4 1 -0.001751660 0.000837382 0.001087256 5 1 -0.002160614 0.000421216 0.000387889 6 1 0.000518804 0.000262013 -0.000170321 7 8 -0.025489666 -0.012375816 -0.000023675 8 16 -0.007577224 -0.001317848 0.030784998 9 8 -0.005138287 0.000003768 -0.001352102 10 6 0.016822383 0.002945661 -0.020458280 11 1 0.000833867 -0.000002658 -0.001031176 12 6 0.000357426 0.001609709 -0.000809785 13 6 -0.001475881 -0.001387528 0.000865643 14 1 -0.000663416 -0.000416251 0.000430885 15 1 0.000245435 -0.000025898 -0.000186339 16 6 -0.000213055 0.001029260 -0.000653042 17 6 -0.000623604 -0.000103793 0.001788083 18 1 0.000189129 0.000100237 -0.000082453 19 1 -0.000403800 -0.000148518 0.000485536 ------------------------------------------------------------------- Cartesian Forces: Max 0.030784998 RMS 0.007719233 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= -0.0008696594 Current lowest Hessian eigenvalue = 0.0001211586 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010576 at pt 19 Maximum DWI gradient std dev = 0.005028676 at pt 36 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 = 0.30494 NET REACTION COORDINATE UP TO THIS POINT = 2.13534 # 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 0.166706 -1.308384 1.589949 2 6 0 -0.768138 -1.309907 -0.618825 3 6 0 -0.415178 -2.049076 0.621345 4 1 0 0.582431 -1.736517 2.498301 5 1 0 -0.528559 -3.123635 0.650285 6 1 0 -1.171719 -1.916877 -1.446754 7 8 0 0.597062 -0.879892 -1.171965 8 16 0 1.550641 0.122711 -0.355677 9 8 0 1.814650 1.515473 -0.619771 10 6 0 0.328963 0.124591 1.343191 11 1 0 0.817005 0.697083 2.138288 12 6 0 -1.465784 0.010169 -0.378739 13 6 0 -2.461027 0.439930 -1.158241 14 1 0 -2.917585 1.415848 -1.051825 15 1 0 -2.893537 -0.144901 -1.957347 16 6 0 -0.826258 0.808982 0.698269 17 6 0 -1.170395 2.070936 0.983110 18 1 0 -0.687035 2.660324 1.748137 19 1 0 -1.951558 2.608823 0.466788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.398462 0.000000 3 C 1.351077 1.486261 0.000000 4 H 1.086843 3.423814 2.148460 0.000000 5 H 2.159051 2.226577 1.080911 2.563895 0.000000 6 H 3.373902 1.103067 2.206097 4.321230 2.503495 7 O 2.827894 1.534486 2.368034 3.768935 3.101935 8 S 2.783661 2.738317 3.087989 3.541095 3.984193 9 O 3.946232 3.827998 4.383892 4.670779 5.350233 10 C 1.463090 2.666631 2.408243 2.205051 3.430223 11 H 2.178408 3.760633 3.370576 2.471244 4.315389 12 C 2.877384 1.512267 2.518815 3.939981 3.428995 13 C 4.184989 2.493747 3.680703 5.231621 4.438940 14 H 4.890119 3.498193 4.589906 5.898382 5.404768 15 H 4.827225 2.768791 4.051888 5.870979 4.611477 16 C 2.502860 2.495557 2.888494 3.421123 3.944160 17 C 3.684548 3.762726 4.204250 4.457005 5.244644 18 H 4.062578 4.622966 4.849949 4.637510 5.889360 19 H 4.592716 4.235031 4.907176 5.424954 5.909286 6 7 8 9 10 6 H 0.000000 7 O 2.068679 0.000000 8 S 3.572340 1.606503 0.000000 9 O 4.624211 2.743212 1.441954 0.000000 10 C 3.768743 2.721557 2.092524 2.827550 0.000000 11 H 4.862133 3.673282 2.662328 3.044987 1.094583 12 C 2.222754 2.382593 3.018612 3.617358 2.489829 13 C 2.701868 3.330770 4.103440 4.441639 3.760404 14 H 3.782998 4.199715 4.703390 4.752962 4.235979 15 H 2.522947 3.652577 4.731563 5.168460 4.620680 16 C 3.485796 2.894117 2.689130 3.034923 1.489580 17 C 4.669785 4.059020 3.604438 3.433404 2.483141 18 H 5.602946 4.765399 3.984056 3.629890 2.761553 19 H 4.975113 4.620834 4.372940 4.069441 3.484288 11 12 13 14 15 11 H 0.000000 12 C 3.466756 0.000000 13 C 4.656041 1.335225 0.000000 14 H 4.963930 2.129954 1.082675 0.000000 15 H 5.590285 2.134135 1.080585 1.804574 0.000000 16 C 2.187804 1.485612 2.501060 2.793701 3.497976 17 C 2.677996 2.487699 2.985179 2.760938 4.065150 18 H 2.503730 3.486168 4.065000 3.789968 5.144759 19 H 3.756807 2.775589 2.757603 2.159302 3.787711 16 17 18 19 16 C 0.000000 17 C 1.338690 0.000000 18 H 2.132855 1.079945 0.000000 19 H 2.135254 1.079874 1.800979 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3094896 1.1387428 0.9547813 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.6543906603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000381 0.000091 0.000126 Rot= 1.000000 0.000057 0.000022 0.000059 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173817840523E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-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=1.33D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.60D-03 Max=4.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=5.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.42D-06 Max=3.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.28D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=9.41D-08 Max=7.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.82D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.05D-09 Max=4.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000831578 -0.000735547 -0.000826804 2 6 0.017751853 0.007642767 -0.009700505 3 6 0.001475740 0.000983883 0.001320228 4 1 -0.001677951 0.000911475 0.000951333 5 1 -0.002041547 0.000501694 0.000387270 6 1 0.000328378 0.000204920 -0.000114177 7 8 -0.019111201 -0.009537750 -0.002775921 8 16 -0.006728981 -0.001842143 0.031056194 9 8 -0.005775148 -0.000579124 -0.001648837 10 6 0.015970367 0.002433602 -0.019440514 11 1 0.000942772 0.000050300 -0.001120535 12 6 0.000564963 0.001436526 -0.000871949 13 6 -0.001601571 -0.001564812 0.000990661 14 1 -0.000689243 -0.000449695 0.000444135 15 1 0.000242513 -0.000046791 -0.000174683 16 6 0.000336751 0.001042141 -0.001094269 17 6 -0.000573939 -0.000337885 0.002110631 18 1 0.000221186 0.000090350 -0.000087300 19 1 -0.000466519 -0.000203910 0.000595041 ------------------------------------------------------------------- Cartesian Forces: Max 0.031056194 RMS 0.006826600 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 = 0.000008964 at pt 33 Maximum DWI gradient std dev = 0.005887311 at pt 36 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 = 0.30470 NET REACTION COORDINATE UP TO THIS POINT = 2.44003 # 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 0.167547 -1.308540 1.588687 2 6 0 -0.751616 -1.302718 -0.628237 3 6 0 -0.414038 -2.047544 0.622650 4 1 0 0.561829 -1.724917 2.511017 5 1 0 -0.554430 -3.118343 0.655706 6 1 0 -1.168701 -1.914759 -1.448131 7 8 0 0.583849 -0.886558 -1.175335 8 16 0 1.548106 0.121779 -0.342764 9 8 0 1.809516 1.514737 -0.621294 10 6 0 0.346069 0.127171 1.322361 11 1 0 0.829897 0.698126 2.123178 12 6 0 -1.465087 0.011646 -0.379746 13 6 0 -2.462884 0.438082 -1.157058 14 1 0 -2.926791 1.409963 -1.045967 15 1 0 -2.890547 -0.145774 -1.959519 16 6 0 -0.825513 0.810162 0.696770 17 6 0 -1.170996 2.070378 0.985665 18 1 0 -0.683852 2.661388 1.747066 19 1 0 -1.958226 2.605790 0.475417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.399927 0.000000 3 C 1.348182 1.494471 0.000000 4 H 1.086057 3.429038 2.149961 0.000000 5 H 2.160345 2.232462 1.080469 2.574849 0.000000 6 H 3.372733 1.104890 2.208004 4.325000 2.500414 7 O 2.826870 1.501989 2.361444 3.780545 3.103104 8 S 2.771689 2.720185 3.080259 3.539363 3.989484 9 O 3.943473 3.807558 4.379662 4.675837 5.355782 10 C 1.471076 2.655998 2.407642 2.211263 3.433466 11 H 2.179701 3.751645 3.367144 2.468484 4.316858 12 C 2.878040 1.516028 2.519874 3.934533 3.420276 13 C 4.184372 2.497693 3.680144 5.223239 4.424530 14 H 4.889437 3.502074 4.588307 5.886432 5.387889 15 H 4.826358 2.772338 4.051842 5.865005 4.597065 16 C 2.504113 2.495068 2.888128 3.412160 3.938060 17 C 3.684076 3.762756 4.202623 4.442256 5.235632 18 H 4.063285 4.621773 4.848829 4.623311 5.883290 19 H 4.591324 4.236790 4.905069 5.408268 5.896511 6 7 8 9 10 6 H 0.000000 7 O 2.050133 0.000000 8 S 3.570765 1.624718 0.000000 9 O 4.616804 2.752351 1.444385 0.000000 10 C 3.760270 2.706043 2.053670 2.800859 0.000000 11 H 4.855493 3.667690 2.632275 3.026324 1.096078 12 C 2.222685 2.374420 3.015432 3.611185 2.488132 13 C 2.701017 3.322286 4.105017 4.438427 3.759575 14 H 3.782380 4.197063 4.709418 4.756462 4.238650 15 H 2.521028 3.638012 4.731503 5.161273 4.617458 16 C 3.484763 2.893084 2.681151 3.029373 1.493468 17 C 4.669549 4.061141 3.599344 3.431400 2.488153 18 H 5.602275 4.768166 3.974750 3.625027 2.768279 19 H 4.975816 4.624242 4.374253 4.072966 3.488645 11 12 13 14 15 11 H 0.000000 12 C 3.464511 0.000000 13 C 4.655102 1.334788 0.000000 14 H 4.966175 2.129723 1.082638 0.000000 15 H 5.587690 2.133635 1.080614 1.804497 0.000000 16 C 2.188053 1.485116 2.501221 2.795043 3.497720 17 C 2.679661 2.487813 2.987412 2.765230 4.067222 18 H 2.507447 3.486372 4.067184 3.794453 5.146691 19 H 3.758713 2.775621 2.760183 2.163961 3.790678 16 17 18 19 16 C 0.000000 17 C 1.338269 0.000000 18 H 2.133126 1.079969 0.000000 19 H 2.134553 1.080162 1.801170 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3123621 1.1426132 0.9568315 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.8991484068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000105 0.000143 Rot= 1.000000 0.000067 0.000006 0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.210056778792E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-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=1.32D-02 Max=8.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=4.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.02D-05 Max=4.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.32D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.03D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=8.36D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.64D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.77D-09 Max=3.67D-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 0.000870987 0.000610044 -0.001076132 2 6 0.011227743 0.004900143 -0.006804361 3 6 0.000420131 0.001402643 0.000766003 4 1 -0.001467340 0.000932458 0.000719865 5 1 -0.001770464 0.000550428 0.000393950 6 1 0.000135010 0.000127159 -0.000064244 7 8 -0.011840142 -0.006115845 -0.005201774 8 16 -0.005005403 -0.002458694 0.029457301 9 8 -0.006306994 -0.001216572 -0.001935330 10 6 0.014015367 0.001968405 -0.017106747 11 1 0.000956836 0.000103893 -0.001095858 12 6 0.000682547 0.001186730 -0.000899268 13 6 -0.001702639 -0.001675744 0.001086898 14 1 -0.000662845 -0.000452650 0.000422420 15 1 0.000203377 -0.000073260 -0.000136134 16 6 0.001002012 0.001027768 -0.001544823 17 6 -0.000495623 -0.000623419 0.002400808 18 1 0.000242402 0.000063519 -0.000078698 19 1 -0.000504963 -0.000257005 0.000696123 ------------------------------------------------------------------- Cartesian Forces: Max 0.029457301 RMS 0.005734327 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 = 0.000006615 at pt 33 Maximum DWI gradient std dev = 0.006679631 at pt 36 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 = 0.30431 NET REACTION COORDINATE UP TO THIS POINT = 2.74434 # 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 0.168542 -1.306968 1.586753 2 6 0 -0.739650 -1.297396 -0.636168 3 6 0 -0.414092 -2.045084 0.623585 4 1 0 0.540839 -1.710927 2.522759 5 1 0 -0.581181 -3.111505 0.662517 6 1 0 -1.167716 -1.913404 -1.449188 7 8 0 0.574646 -0.891303 -1.181537 8 16 0 1.546090 0.120267 -0.328081 9 8 0 1.802671 1.513190 -0.623488 10 6 0 0.363901 0.129837 1.300627 11 1 0 0.845017 0.700163 2.105900 12 6 0 -1.464125 0.013092 -0.381026 13 6 0 -2.465317 0.435691 -1.155478 14 1 0 -2.937366 1.402979 -1.039344 15 1 0 -2.887836 -0.147349 -1.961339 16 6 0 -0.823697 0.811591 0.694311 17 6 0 -1.171620 2.069281 0.989205 18 1 0 -0.679669 2.662142 1.746096 19 1 0 -1.966968 2.601357 0.487495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.401308 0.000000 3 C 1.346095 1.500667 0.000000 4 H 1.085309 3.433581 2.151841 0.000000 5 H 2.161631 2.236668 1.080134 2.584772 0.000000 6 H 3.371985 1.106213 2.209451 4.328570 2.497752 7 O 2.828626 1.479768 2.359508 3.794040 3.108982 8 S 2.757033 2.707267 3.071925 3.534275 3.993860 9 O 3.938125 3.789849 4.373847 4.678250 5.359511 10 C 1.477985 2.646884 2.407060 2.216602 3.436082 11 H 2.180757 3.744375 3.364370 2.465695 4.318125 12 C 2.877554 1.518993 2.519504 3.927352 3.410525 13 C 4.182571 2.500240 3.677884 5.212904 4.408818 14 H 4.887420 3.504931 4.584909 5.872215 5.369219 15 H 4.824430 2.773697 4.050018 5.857280 4.581649 16 C 2.503853 2.495008 2.886757 3.401217 3.930713 17 C 3.681325 3.763369 4.199467 4.424283 5.224546 18 H 4.061857 4.621333 4.846497 4.606146 5.875274 19 H 4.587349 4.239010 4.900954 5.387689 5.881142 6 7 8 9 10 6 H 0.000000 7 O 2.037683 0.000000 8 S 3.571756 1.641757 0.000000 9 O 4.609395 2.757001 1.446835 0.000000 10 C 3.752621 2.692263 2.012549 2.772353 0.000000 11 H 4.849790 3.662390 2.598470 3.004608 1.097820 12 C 2.222659 2.369670 3.012588 3.602921 2.486618 13 C 2.699682 3.317072 4.107975 4.433930 3.759052 14 H 3.781274 4.197402 4.717269 4.759521 4.242019 15 H 2.517949 3.626340 4.732743 5.152485 4.614223 16 C 3.484039 2.893789 2.671910 3.021034 1.497597 17 C 4.669855 4.065295 3.594419 3.428764 2.493242 18 H 5.602111 4.771930 3.964510 3.618982 2.774897 19 H 4.977209 4.630782 4.377505 4.077814 3.493215 11 12 13 14 15 11 H 0.000000 12 C 3.462514 0.000000 13 C 4.654550 1.334448 0.000000 14 H 4.969199 2.129697 1.082573 0.000000 15 H 5.585240 2.133093 1.080681 1.804452 0.000000 16 C 2.188517 1.484621 2.501586 2.796945 3.497530 17 C 2.681104 2.488173 2.990306 2.770709 4.069958 18 H 2.510675 3.486759 4.069982 3.800180 5.149206 19 H 3.760457 2.776021 2.763660 2.170027 3.794755 16 17 18 19 16 C 0.000000 17 C 1.337833 0.000000 18 H 2.133433 1.079993 0.000000 19 H 2.133800 1.080461 1.801364 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3159182 1.1460072 0.9588793 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.1289997672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000112 0.000173 Rot= 1.000000 0.000074 -0.000017 0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.239242930485E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=4.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.31D-06 Max=3.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.70D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=7.41D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=3.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000740041 0.001670958 -0.001343701 2 6 0.006044950 0.002696923 -0.004552560 3 6 -0.000541971 0.001777636 0.000410824 4 1 -0.001145204 0.000873439 0.000447957 5 1 -0.001403767 0.000550721 0.000392975 6 1 0.000010674 0.000059205 -0.000040086 7 8 -0.005925598 -0.003041561 -0.006416779 8 16 -0.002454121 -0.003140032 0.025874854 9 8 -0.006637042 -0.001778228 -0.002211287 10 6 0.011113152 0.001671333 -0.013568011 11 1 0.000839127 0.000148098 -0.000926809 12 6 0.000694947 0.000896706 -0.000921416 13 6 -0.001773656 -0.001695075 0.001151796 14 1 -0.000583330 -0.000418545 0.000367108 15 1 0.000124359 -0.000103232 -0.000070291 16 6 0.001567288 0.001000739 -0.001921129 17 6 -0.000412352 -0.000895680 0.002612583 18 1 0.000242134 0.000020637 -0.000050467 19 1 -0.000499631 -0.000294043 0.000764438 ------------------------------------------------------------------- Cartesian Forces: Max 0.025874854 RMS 0.004662489 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 = 0.000004268 at pt 33 Maximum DWI gradient std dev = 0.006759870 at pt 36 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 = 0.30410 NET REACTION COORDINATE UP TO THIS POINT = 3.04844 # 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 0.169463 -1.303449 1.584000 2 6 0 -0.731670 -1.293710 -0.643074 3 6 0 -0.415637 -2.041383 0.624193 4 1 0 0.521333 -1.695269 2.532227 5 1 0 -0.607397 -3.103118 0.670785 6 1 0 -1.167976 -1.912773 -1.450407 7 8 0 0.569310 -0.893800 -1.190102 8 16 0 1.545401 0.117870 -0.312291 9 8 0 1.793676 1.510578 -0.626678 10 6 0 0.380991 0.132876 1.279925 11 1 0 0.860389 0.703408 2.088639 12 6 0 -1.462911 0.014447 -0.382730 13 6 0 -2.468528 0.432674 -1.153371 14 1 0 -2.948855 1.395155 -1.032232 15 1 0 -2.886384 -0.149997 -1.962053 16 6 0 -0.820643 0.813338 0.690652 17 6 0 -1.172292 2.067484 0.994010 18 1 0 -0.674607 2.662098 1.745797 19 1 0 -1.977727 2.595459 0.503600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.402498 0.000000 3 C 1.344662 1.504945 0.000000 4 H 1.084652 3.437122 2.153671 0.000000 5 H 2.162471 2.239560 1.079919 2.592496 0.000000 6 H 3.371594 1.106973 2.210548 4.331565 2.496123 7 O 2.832548 1.466872 2.361934 3.807937 3.119074 8 S 2.740305 2.699449 3.063502 3.525262 3.996967 9 O 3.929874 3.773814 4.366024 4.677071 5.360481 10 C 1.483319 2.640282 2.406657 2.220376 3.437967 11 H 2.181631 3.739704 3.362546 2.462799 4.319067 12 C 2.875677 1.521107 2.517362 3.918842 3.400148 13 C 4.179273 2.501496 3.673561 5.201062 4.392400 14 H 4.883753 3.506758 4.579381 5.856475 5.349500 15 H 4.821114 2.773189 4.046060 5.847987 4.565801 16 C 2.501833 2.495274 2.884073 3.389013 3.922307 17 C 3.675811 3.764548 4.194291 4.403724 5.211402 18 H 4.057609 4.621512 4.842291 4.586435 5.864970 19 H 4.580303 4.241834 4.894381 5.363858 5.863407 6 7 8 9 10 6 H 0.000000 7 O 2.030819 0.000000 8 S 3.575085 1.657342 0.000000 9 O 4.601005 2.756366 1.449177 0.000000 10 C 3.746824 2.681522 1.972620 2.743880 0.000000 11 H 4.845979 3.658680 2.564481 2.982532 1.099703 12 C 2.222859 2.367844 3.010913 3.592113 2.485642 13 C 2.698293 3.315018 4.113167 4.427829 3.759065 14 H 3.780052 4.200205 4.727379 4.761239 4.245856 15 H 2.514376 3.618145 4.736474 5.142344 4.611526 16 C 3.483742 2.895431 2.662280 3.009346 1.501398 17 C 4.670936 4.070961 3.590720 3.425455 2.497427 18 H 5.602551 4.776111 3.954397 3.612071 2.779979 19 H 4.979759 4.640146 4.383670 4.083869 3.497220 11 12 13 14 15 11 H 0.000000 12 C 3.461221 0.000000 13 C 4.654634 1.334192 0.000000 14 H 4.972795 2.129845 1.082478 0.000000 15 H 5.583432 2.132506 1.080775 1.804430 0.000000 16 C 2.189137 1.484211 2.502169 2.799308 3.497448 17 C 2.681549 2.488942 2.994007 2.777384 4.073530 18 H 2.512015 3.487420 4.073531 3.807202 5.152473 19 H 3.761264 2.777092 2.768407 2.177751 3.800346 16 17 18 19 16 C 0.000000 17 C 1.337373 0.000000 18 H 2.133675 1.080018 0.000000 19 H 2.133024 1.080734 1.801559 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3200982 1.1486494 0.9609650 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3409930322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000498 0.000109 0.000226 Rot= 1.000000 0.000071 -0.000042 0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262041044172E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=5.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=4.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=3.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.40D-07 Max=2.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.63D-08 Max=4.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.30D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000449399 0.002223074 -0.001411226 2 6 0.003163871 0.001474338 -0.003237810 3 6 -0.001174433 0.002044871 0.000157332 4 1 -0.000788558 0.000723402 0.000214593 5 1 -0.001029049 0.000508734 0.000351707 6 1 -0.000011465 0.000024766 -0.000052703 7 8 -0.002377377 -0.000877367 -0.006121103 8 16 0.000487322 -0.003765356 0.020683205 9 8 -0.006638915 -0.002181409 -0.002493033 10 6 0.007732363 0.001537531 -0.009324971 11 1 0.000604469 0.000173509 -0.000645812 12 6 0.000655915 0.000652809 -0.000977472 13 6 -0.001803297 -0.001630569 0.001187674 14 1 -0.000473094 -0.000355930 0.000298303 15 1 0.000019047 -0.000131953 0.000010221 16 6 0.001783097 0.000967186 -0.002099762 17 6 -0.000371858 -0.001058658 0.002688824 18 1 0.000209465 -0.000031664 0.000001216 19 1 -0.000436901 -0.000297316 0.000770817 ------------------------------------------------------------------- Cartesian Forces: Max 0.020683205 RMS 0.003643345 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 = 0.000002934 at pt 28 Maximum DWI gradient std dev = 0.007042321 at pt 36 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 = 0.30415 NET REACTION COORDINATE UP TO THIS POINT = 3.35259 # 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 0.169879 -1.298109 1.580674 2 6 0 -0.725771 -1.290703 -0.649888 3 6 0 -0.418686 -2.036075 0.624350 4 1 0 0.504543 -1.679431 2.538772 5 1 0 -0.632268 -3.093097 0.679726 6 1 0 -1.167751 -1.912299 -1.452703 7 8 0 0.566917 -0.894078 -1.199939 8 16 0 1.547024 0.114204 -0.296334 9 8 0 1.782099 1.506576 -0.631470 10 6 0 0.395712 0.136632 1.262551 11 1 0 0.873287 0.708011 2.074205 12 6 0 -1.461363 0.015830 -0.385162 13 6 0 -2.472844 0.428898 -1.150533 14 1 0 -2.961023 1.386678 -1.024620 15 1 0 -2.887478 -0.154194 -1.960698 16 6 0 -0.816581 0.815505 0.685729 17 6 0 -1.173185 2.064945 1.000400 18 1 0 -0.669297 2.660566 1.747280 19 1 0 -1.989947 2.588532 0.523774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.403674 0.000000 3 C 1.343710 1.507834 0.000000 4 H 1.084140 3.439816 2.155124 0.000000 5 H 2.162668 2.241705 1.079806 2.597469 0.000000 6 H 3.371625 1.107357 2.211463 4.333897 2.495652 7 O 2.837726 1.459764 2.367193 3.820815 3.131593 8 S 2.722924 2.695248 3.055385 3.513078 3.998598 9 O 3.919068 3.756930 4.355562 4.672604 5.357742 10 C 1.486837 2.636746 2.406492 2.222312 3.439125 11 H 2.182401 3.737984 3.361738 2.460015 4.319687 12 C 2.872611 1.522564 2.513285 3.909998 3.389220 13 C 4.174449 2.501987 3.666861 5.188531 4.375159 14 H 4.878338 3.507868 4.571413 5.840285 5.328816 15 H 4.816356 2.771796 4.039664 5.837584 4.549172 16 C 2.498278 2.495642 2.879861 3.376958 3.912950 17 C 3.667515 3.766165 4.186770 4.381976 5.196232 18 H 4.050072 4.621918 4.835516 4.565078 5.851981 19 H 4.570324 4.245478 4.885281 5.338371 5.843674 6 7 8 9 10 6 H 0.000000 7 O 2.027248 0.000000 8 S 3.579651 1.671449 0.000000 9 O 4.589634 2.750084 1.451302 0.000000 10 C 3.743679 2.674983 1.938077 2.717744 0.000000 11 H 4.844681 3.657946 2.534952 2.963836 1.101514 12 C 2.223405 2.367639 3.011305 3.578133 2.485614 13 C 2.697365 3.315547 4.121653 4.419882 3.759921 14 H 3.779196 4.204633 4.740472 4.760897 4.249875 15 H 2.511266 3.613728 4.744150 5.131272 4.610125 16 C 3.483837 2.896978 2.653846 2.994282 1.504409 17 C 4.672923 4.077409 3.589770 3.421765 2.499710 18 H 5.603520 4.780149 3.946188 3.605480 2.781986 19 H 4.983969 4.651593 4.393751 4.090666 3.499854 11 12 13 14 15 11 H 0.000000 12 C 3.460952 0.000000 13 C 4.655473 1.333984 0.000000 14 H 4.976468 2.130050 1.082365 0.000000 15 H 5.582758 2.131907 1.080872 1.804421 0.000000 16 C 2.189765 1.483925 2.502905 2.801815 3.497500 17 C 2.679995 2.490322 2.998712 2.785161 4.078171 18 H 2.509764 3.488454 4.078044 3.815525 5.156772 19 H 3.760094 2.779274 2.774980 2.187457 3.807980 16 17 18 19 16 C 0.000000 17 C 1.336894 0.000000 18 H 2.133737 1.080045 0.000000 19 H 2.132286 1.080933 1.801742 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3247412 1.1502397 0.9631455 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.5367221864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 0.000096 0.000305 Rot= 1.000000 0.000051 -0.000065 0.000019 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.279182375832E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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=1.29D-02 Max=9.06D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.45D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=3.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=3.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.16D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.26D-08 Max=4.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.23D-08 Max=9.37D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029606 0.002206161 -0.001146548 2 6 0.001938738 0.001051086 -0.002501673 3 6 -0.001361093 0.002132578 -0.000093437 4 1 -0.000490057 0.000508666 0.000069287 5 1 -0.000701585 0.000441419 0.000253724 6 1 0.000032821 0.000026585 -0.000086501 7 8 -0.000501418 0.000391819 -0.004775739 8 16 0.003033209 -0.004089437 0.014808783 9 8 -0.006188492 -0.002420607 -0.002783506 10 6 0.004545443 0.001419494 -0.005243021 11 1 0.000331698 0.000172426 -0.000347826 12 6 0.000613429 0.000555387 -0.001058173 13 6 -0.001786590 -0.001496772 0.001193377 14 1 -0.000365889 -0.000285179 0.000239019 15 1 -0.000083293 -0.000151977 0.000084426 16 6 0.001559060 0.000923610 -0.001963004 17 6 -0.000422181 -0.001047238 0.002583588 18 1 0.000139510 -0.000081643 0.000073467 19 1 -0.000322916 -0.000256376 0.000693757 ------------------------------------------------------------------- Cartesian Forces: Max 0.014808783 RMS 0.002716052 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 = 0.000001966 at pt 33 Maximum DWI gradient std dev = 0.008023415 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30384 NET REACTION COORDINATE UP TO THIS POINT = 3.65643 # 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 0.169035 -1.291591 1.577559 2 6 0 -0.720292 -1.287193 -0.657171 3 6 0 -0.422823 -2.029019 0.623674 4 1 0 0.490353 -1.665635 2.542683 5 1 0 -0.654778 -3.081639 0.687313 6 1 0 -1.165285 -1.910905 -1.456978 7 8 0 0.567191 -0.892322 -1.209545 8 16 0 1.551676 0.109078 -0.281460 9 8 0 1.768022 1.500826 -0.638748 10 6 0 0.406601 0.141105 1.250537 11 1 0 0.881381 0.713727 2.064887 12 6 0 -1.459329 0.017687 -0.388650 13 6 0 -2.478659 0.424304 -1.146716 14 1 0 -2.974100 1.377594 -1.016132 15 1 0 -2.892289 -0.160317 -1.956393 16 6 0 -0.812233 0.818183 0.680008 17 6 0 -1.174729 2.061870 1.008529 18 1 0 -0.665375 2.656840 1.752258 19 1 0 -2.002274 2.581771 0.546550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.405190 0.000000 3 C 1.343128 1.509754 0.000000 4 H 1.083798 3.442084 2.156046 0.000000 5 H 2.162285 2.243204 1.079751 2.599767 0.000000 6 H 3.372295 1.107577 2.212309 4.335733 2.495841 7 O 2.843570 1.455560 2.373373 3.831858 3.143945 8 S 2.707309 2.693059 3.047847 3.500257 3.998454 9 O 3.907220 3.736990 4.342040 4.666949 5.350456 10 C 1.488623 2.636148 2.406312 2.222829 3.439452 11 H 2.183169 3.738802 3.361651 2.458162 4.319989 12 C 2.869104 1.523480 2.507618 3.902249 3.377991 13 C 4.168483 2.502145 3.657804 5.176344 4.356815 14 H 4.871456 3.508503 4.561029 5.824847 5.307141 15 H 4.810437 2.770451 4.030763 5.826657 4.530978 16 C 2.493918 2.495818 2.874260 3.366844 3.903006 17 C 3.657212 3.767930 4.177182 4.361241 5.179693 18 H 4.039414 4.622095 4.825951 4.543597 5.836468 19 H 4.558563 4.249859 4.874422 5.313962 5.823210 6 7 8 9 10 6 H 0.000000 7 O 2.024897 0.000000 8 S 3.583859 1.683257 0.000000 9 O 4.573149 2.737692 1.453073 0.000000 10 C 3.743288 2.673156 1.912913 2.696609 0.000000 11 H 4.845727 3.660603 2.514009 2.952168 1.102941 12 C 2.224242 2.368284 3.014298 3.560624 2.486738 13 C 2.697112 3.318833 4.134203 4.410355 3.761881 14 H 3.778939 4.210780 4.757260 4.758711 4.253920 15 H 2.509286 3.614086 4.756763 5.119969 4.610633 16 C 3.484146 2.898111 2.648644 2.977051 1.506484 17 C 4.675655 4.084285 3.593154 3.418783 2.499703 18 H 5.604765 4.784145 3.942387 3.602041 2.780248 19 H 4.989871 4.664262 4.407989 4.097378 3.500733 11 12 13 14 15 11 H 0.000000 12 C 3.461682 0.000000 13 C 4.657041 1.333804 0.000000 14 H 4.979773 2.130167 1.082256 0.000000 15 H 5.583479 2.131402 1.080948 1.804426 0.000000 16 C 2.190235 1.483765 2.503804 2.804194 3.497815 17 C 2.675999 2.492346 3.004486 2.793782 4.083979 18 H 2.503174 3.489840 4.083658 3.825005 5.162326 19 H 3.756381 2.782789 2.783659 2.199196 3.817839 16 17 18 19 16 C 0.000000 17 C 1.336446 0.000000 18 H 2.133529 1.080076 0.000000 19 H 2.131725 1.080995 1.801851 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3295447 1.1503898 0.9653385 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7070994757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000563 0.000070 0.000399 Rot= 1.000000 0.000011 -0.000078 -0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.291718917006E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-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=1.29D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.41D-03 Max=6.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=3.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=3.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.98D-08 Max=4.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=8.83D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.69D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000437805 0.001768952 -0.000665734 2 6 0.001457481 0.001041924 -0.001958963 3 6 -0.001178054 0.001971739 -0.000344605 4 1 -0.000310193 0.000295926 0.000016605 5 1 -0.000441626 0.000348565 0.000124086 6 1 0.000082871 0.000052271 -0.000113292 7 8 0.000629373 0.000912026 -0.003089310 8 16 0.004318009 -0.003845051 0.009586233 9 8 -0.005239717 -0.002500138 -0.003023208 10 6 0.002223768 0.001173960 -0.002298098 11 1 0.000123815 0.000140079 -0.000135947 12 6 0.000557856 0.000629021 -0.001085765 13 6 -0.001705580 -0.001296747 0.001175430 14 1 -0.000288129 -0.000226149 0.000200721 15 1 -0.000146371 -0.000154132 0.000132451 16 6 0.001063301 0.000865431 -0.001507801 17 6 -0.000553953 -0.000883660 0.002300022 18 1 0.000045089 -0.000112623 0.000148604 19 1 -0.000200136 -0.000181394 0.000538572 ------------------------------------------------------------------- Cartesian Forces: Max 0.009586233 RMS 0.001992840 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 = 0.000000998 at pt 33 Maximum DWI gradient std dev = 0.008717938 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30335 NET REACTION COORDINATE UP TO THIS POINT = 3.95978 # 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 0.166110 -1.285060 1.575501 2 6 0 -0.714407 -1.282303 -0.664779 3 6 0 -0.427236 -2.020891 0.621742 4 1 0 0.476912 -1.655534 2.545218 5 1 0 -0.673373 -3.069897 0.691040 6 1 0 -1.159971 -1.907372 -1.463450 7 8 0 0.570549 -0.889344 -1.217243 8 16 0 1.558820 0.103037 -0.268764 9 8 0 1.752884 1.493295 -0.649157 10 6 0 0.413295 0.145652 1.244063 11 1 0 0.884617 0.719438 2.060757 12 6 0 -1.456757 0.020634 -0.393094 13 6 0 -2.486020 0.419166 -1.141745 14 1 0 -2.988614 1.367914 -1.006205 15 1 0 -2.900628 -0.168058 -1.949099 16 6 0 -0.808505 0.821360 0.674636 17 6 0 -1.177462 2.058740 1.018004 18 1 0 -0.665166 2.650953 1.761963 19 1 0 -2.013098 2.576529 0.568572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.407109 0.000000 3 C 1.342820 1.510998 0.000000 4 H 1.083605 3.444215 2.156554 0.000000 5 H 2.161631 2.243974 1.079722 2.600298 0.000000 6 H 3.373572 1.107752 2.213101 4.337306 2.496011 7 O 2.849488 1.452840 2.378621 3.840823 3.153363 8 S 2.695879 2.691385 3.041133 3.490213 3.996426 9 O 3.896949 3.713719 4.326385 4.663396 5.339061 10 C 1.489258 2.637128 2.405761 2.222909 3.438959 11 H 2.183973 3.740640 3.361715 2.457930 4.320014 12 C 2.865990 1.523989 2.501525 3.896445 3.367554 13 C 4.161923 2.502221 3.647239 5.164982 4.338013 14 H 4.863720 3.508881 4.549162 5.810656 5.285372 15 H 4.803684 2.769582 4.019935 5.815431 4.511283 16 C 2.489666 2.495653 2.868197 3.359521 3.893637 17 C 3.646503 3.769449 4.166923 4.343405 5.163713 18 H 4.027156 4.621905 4.814856 4.523678 5.820229 19 H 4.546947 4.254215 4.863544 5.293169 5.804481 6 7 8 9 10 6 H 0.000000 7 O 2.022795 0.000000 8 S 3.586202 1.691482 0.000000 9 O 4.551080 2.719854 1.454365 0.000000 10 C 3.744423 2.674691 1.898075 2.682335 0.000000 11 H 4.847732 3.664983 2.502232 2.948961 1.103795 12 C 2.225073 2.370074 3.019264 3.540635 2.488575 13 C 2.697161 3.325734 4.150032 4.400534 3.764694 14 H 3.778956 4.219881 4.777331 4.756576 4.258007 15 H 2.508177 3.620074 4.773227 5.109317 4.612677 16 C 3.484382 2.899569 2.647682 2.960513 1.507855 17 C 4.678457 4.091829 3.601081 3.418491 2.498302 18 H 5.605929 4.789191 3.944850 3.605640 2.776298 19 H 4.996229 4.677247 4.424692 4.103521 3.500405 11 12 13 14 15 11 H 0.000000 12 C 3.462910 0.000000 13 C 4.659117 1.333675 0.000000 14 H 4.982841 2.130178 1.082172 0.000000 15 H 5.585219 2.131085 1.080996 1.804440 0.000000 16 C 2.190521 1.483725 2.505006 2.806568 3.498558 17 C 2.670811 2.494610 3.010821 2.802666 4.090432 18 H 2.494364 3.491341 4.089975 3.835017 5.168761 19 H 3.751287 2.786919 2.793395 2.211856 3.828725 16 17 18 19 16 C 0.000000 17 C 1.336091 0.000000 18 H 2.133128 1.080110 0.000000 19 H 2.131411 1.080918 1.801844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3341388 1.1489892 0.9672845 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8374139455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000610 0.000034 0.000463 Rot= 1.000000 -0.000042 -0.000076 -0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.301016343055E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=8.64D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=3.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.83D-07 Max=1.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=5.75D-08 Max=4.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=8.44D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.54D-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 -0.000799459 0.001224823 -0.000272714 2 6 0.001217928 0.001099387 -0.001508190 3 6 -0.000866738 0.001596645 -0.000531374 4 1 -0.000239681 0.000153974 0.000011738 5 1 -0.000263495 0.000240817 0.000015346 6 1 0.000103831 0.000080748 -0.000119832 7 8 0.001329912 0.000830027 -0.001663910 8 16 0.004172687 -0.003029801 0.005990596 9 8 -0.003967532 -0.002395080 -0.003106142 10 6 0.000962391 0.000835313 -0.000817026 11 1 0.000025005 0.000090273 -0.000036234 12 6 0.000477397 0.000750853 -0.000990782 13 6 -0.001520238 -0.001053421 0.001156874 14 1 -0.000238936 -0.000187939 0.000182788 15 1 -0.000153209 -0.000134826 0.000147988 16 6 0.000603834 0.000788438 -0.000941022 17 6 -0.000680256 -0.000668177 0.001926711 18 1 -0.000039562 -0.000116153 0.000192485 19 1 -0.000123878 -0.000105902 0.000362699 ------------------------------------------------------------------- Cartesian Forces: Max 0.005990596 RMS 0.001484191 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 = 0.000000398 at pt 27 Maximum DWI gradient std dev = 0.008810203 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30356 NET REACTION COORDINATE UP TO THIS POINT = 4.26333 # 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 0.160859 -1.279345 1.574426 2 6 0 -0.707946 -1.275987 -0.672452 3 6 0 -0.431443 -2.012835 0.618421 4 1 0 0.461918 -1.648667 2.547523 5 1 0 -0.687884 -3.059197 0.690100 6 1 0 -1.152650 -1.901224 -1.471703 7 8 0 0.577029 -0.886622 -1.222234 8 16 0 1.566912 0.097186 -0.258205 9 8 0 1.738745 1.484437 -0.662688 10 6 0 0.416887 0.149650 1.241182 11 1 0 0.885037 0.723895 2.059921 12 6 0 -1.453672 0.024852 -0.397903 13 6 0 -2.494410 0.413935 -1.135458 14 1 0 -3.004832 1.357581 -0.994106 15 1 0 -2.910807 -0.176397 -1.939660 16 6 0 -0.805740 0.824974 0.670541 17 6 0 -1.181661 2.055920 1.028209 18 1 0 -0.669724 2.643903 1.775802 19 1 0 -2.022336 2.572904 0.587589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.409003 0.000000 3 C 1.342674 1.511871 0.000000 4 H 1.083491 3.446115 2.156883 0.000000 5 H 2.161080 2.244279 1.079709 2.600319 0.000000 6 H 3.375047 1.107919 2.213869 4.338755 2.496057 7 O 2.854599 1.450870 2.381887 3.847731 3.158656 8 S 2.688933 2.689271 3.035471 3.484411 3.993261 9 O 3.890102 3.688676 4.310670 4.663913 5.325709 10 C 1.489507 2.638121 2.404961 2.223173 3.438154 11 H 2.184745 3.742056 3.361657 2.458828 4.319985 12 C 2.863167 1.524358 2.496004 3.891746 3.358800 13 C 4.154651 2.502332 3.636088 5.153499 4.319588 14 H 4.855135 3.509249 4.536770 5.796466 5.264288 15 H 4.795876 2.769027 4.007933 5.803246 4.490831 16 C 2.485856 2.495442 2.862861 3.353941 3.886007 17 C 3.636580 3.770711 4.157586 4.328237 5.150005 18 H 4.015258 4.621790 4.804323 4.505810 5.805551 19 H 4.536520 4.257850 4.853956 5.275843 5.788940 6 7 8 9 10 6 H 0.000000 7 O 2.020752 0.000000 8 S 3.586395 1.696201 0.000000 9 O 4.525193 2.699000 1.455198 0.000000 10 C 3.745567 2.677298 1.890363 2.674637 0.000000 11 H 4.849308 3.668948 2.496283 2.952937 1.104199 12 C 2.225630 2.373616 3.024678 3.520232 2.490214 13 C 2.696914 3.336573 4.167042 4.391935 3.767481 14 H 3.778689 4.232992 4.799061 4.756832 4.261897 15 H 2.507016 3.630994 4.790835 5.099742 4.614933 16 C 3.484495 2.902449 2.649853 2.947337 1.508811 17 C 4.680747 4.100737 3.611947 3.422645 2.496914 18 H 5.606932 4.796585 3.952910 3.618192 2.772696 19 H 5.001485 4.690467 4.441536 4.110192 3.499879 11 12 13 14 15 11 H 0.000000 12 C 3.463975 0.000000 13 C 4.661243 1.333607 0.000000 14 H 4.985953 2.130193 1.082117 0.000000 15 H 5.587093 2.130905 1.081027 1.804439 0.000000 16 C 2.190736 1.483774 2.506430 2.809044 3.499600 17 C 2.666452 2.496603 3.016766 2.810941 4.096514 18 H 2.486853 3.492707 4.096055 3.844444 5.175056 19 H 3.746921 2.790545 2.802301 2.223526 3.838622 16 17 18 19 16 C 0.000000 17 C 1.335841 0.000000 18 H 2.132746 1.080138 0.000000 19 H 2.131254 1.080811 1.801791 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3383646 1.1464389 0.9687509 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9249009097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000662 0.000002 0.000486 Rot= 1.000000 -0.000089 -0.000065 -0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.308122424073E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=8.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=6.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=3.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.74D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.82D-08 Max=4.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=8.23D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.96D-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 -0.000957624 0.000793140 -0.000117687 2 6 0.001018832 0.001032110 -0.001166302 3 6 -0.000632992 0.001165312 -0.000610860 4 1 -0.000213372 0.000084411 0.000007423 5 1 -0.000160882 0.000153204 -0.000043594 6 1 0.000098156 0.000094565 -0.000111806 7 8 0.001609431 0.000435247 -0.000730295 8 16 0.003307621 -0.001982143 0.003864575 9 8 -0.002686275 -0.002113902 -0.002967354 10 6 0.000386140 0.000546933 -0.000256531 11 1 -0.000005479 0.000047444 0.000000815 12 6 0.000392078 0.000773352 -0.000805121 13 6 -0.001232243 -0.000809476 0.001134781 14 1 -0.000194322 -0.000164456 0.000174895 15 1 -0.000126323 -0.000102833 0.000140006 16 6 0.000314078 0.000693591 -0.000491785 17 6 -0.000734469 -0.000484249 0.001559094 18 1 -0.000089593 -0.000103116 0.000187864 19 1 -0.000092762 -0.000059133 0.000231883 ------------------------------------------------------------------- Cartesian Forces: Max 0.003864575 RMS 0.001112629 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 = 0.000000221 at pt 26 Maximum DWI gradient std dev = 0.009951624 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30406 NET REACTION COORDINATE UP TO THIS POINT = 4.56739 # 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 0.153680 -1.274562 1.573563 2 6 0 -0.701123 -1.268866 -0.680193 3 6 0 -0.435666 -2.005533 0.613898 4 1 0 0.444730 -1.643777 2.549648 5 1 0 -0.699790 -3.049969 0.685581 6 1 0 -1.144498 -1.892952 -1.481294 7 8 0 0.586017 -0.885395 -1.224706 8 16 0 1.574793 0.092411 -0.249132 9 8 0 1.727033 1.474885 -0.678840 10 6 0 0.418584 0.153056 1.240019 11 1 0 0.884209 0.726689 2.060851 12 6 0 -1.450099 0.029926 -0.402541 13 6 0 -2.503125 0.408920 -1.127740 14 1 0 -3.022174 1.346712 -0.979260 15 1 0 -2.921367 -0.184288 -1.928888 16 6 0 -0.803804 0.828929 0.667860 17 6 0 -1.187307 2.053421 1.038782 18 1 0 -0.678332 2.636656 1.792100 19 1 0 -2.031145 2.570012 0.603948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.410423 0.000000 3 C 1.342611 1.512553 0.000000 4 H 1.083407 3.447522 2.157102 0.000000 5 H 2.160786 2.244475 1.079698 2.600393 0.000000 6 H 3.376363 1.108074 2.214712 4.340072 2.496358 7 O 2.858090 1.449232 2.383067 3.852382 3.160360 8 S 2.685218 2.686760 3.031193 3.482034 3.990234 9 O 3.886930 3.663893 4.296714 4.668350 5.312760 10 C 1.489805 2.638716 2.404429 2.223606 3.437664 11 H 2.185436 3.742839 3.361663 2.459914 4.320136 12 C 2.859858 1.524768 2.491047 3.886782 3.351527 13 C 4.146054 2.502494 3.624537 5.140680 4.301635 14 H 4.845000 3.509696 4.523905 5.780625 5.243660 15 H 4.786625 2.768580 3.995173 5.789473 4.470233 16 C 2.482287 2.495704 2.858778 3.348767 3.880334 17 C 3.627632 3.772114 4.149771 4.314573 5.138776 18 H 4.004701 4.622322 4.795515 4.489684 5.793320 19 H 4.527070 4.260864 4.845747 5.260392 5.776102 6 7 8 9 10 6 H 0.000000 7 O 2.018834 0.000000 8 S 3.585308 1.698683 0.000000 9 O 4.497994 2.677836 1.455700 0.000000 10 C 3.746321 2.679791 1.886284 2.672319 0.000000 11 H 4.850255 3.671868 2.493038 2.962441 1.104367 12 C 2.225884 2.378977 3.029424 3.501202 2.491012 13 C 2.696197 3.350739 4.183484 4.385433 3.769368 14 H 3.777979 4.249892 4.820628 4.760424 4.264836 15 H 2.505421 3.645431 4.807660 5.091473 4.616389 16 C 3.484763 2.907286 2.653499 2.938706 1.509438 17 C 4.682572 4.111532 3.624014 3.431953 2.496151 18 H 5.608010 4.806718 3.964390 3.638824 2.770612 19 H 5.005240 4.704609 4.457470 4.119314 3.499634 11 12 13 14 15 11 H 0.000000 12 C 3.464502 0.000000 13 C 4.662845 1.333571 0.000000 14 H 4.988640 2.130246 1.082087 0.000000 15 H 5.588409 2.130787 1.081047 1.804416 0.000000 16 C 2.190951 1.483867 2.507644 2.811097 3.500541 17 C 2.663836 2.498200 3.021519 2.817564 4.101387 18 H 2.482285 3.493868 4.100993 3.852010 5.180221 19 H 3.744288 2.793326 2.809239 2.232744 3.846287 16 17 18 19 16 C 0.000000 17 C 1.335679 0.000000 18 H 2.132495 1.080142 0.000000 19 H 2.131154 1.080744 1.801735 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3422500 1.1432174 0.9696262 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9743886706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000716 -0.000020 0.000493 Rot= 1.000000 -0.000126 -0.000055 -0.000066 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.313604713465E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=8.71D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.28D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.61D-05 Max=4.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.66D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.68D-07 Max=1.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.74D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.01D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-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 -0.000923639 0.000505636 -0.000113685 2 6 0.000806470 0.000846631 -0.000902272 3 6 -0.000509358 0.000802992 -0.000584783 4 1 -0.000184214 0.000052274 -0.000004828 5 1 -0.000107939 0.000098346 -0.000060586 6 1 0.000081387 0.000090982 -0.000095993 7 8 0.001552611 0.000038730 -0.000200366 8 16 0.002375866 -0.001048724 0.002575965 9 8 -0.001619913 -0.001734658 -0.002606650 10 6 0.000131147 0.000360607 -0.000074913 11 1 -0.000012828 0.000020354 0.000013054 12 6 0.000302677 0.000680832 -0.000609685 13 6 -0.000909042 -0.000591429 0.001064676 14 1 -0.000142528 -0.000144890 0.000162929 15 1 -0.000094353 -0.000069959 0.000120366 16 6 0.000147732 0.000582394 -0.000218310 17 6 -0.000710944 -0.000364083 0.001226965 18 1 -0.000104993 -0.000086362 0.000153531 19 1 -0.000078139 -0.000039674 0.000154587 ------------------------------------------------------------------- Cartesian Forces: Max 0.002606650 RMS 0.000827246 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 = 0.000000154 at pt 25 Maximum DWI gradient std dev = 0.012710626 at pt 36 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 = 0.30438 NET REACTION COORDINATE UP TO THIS POINT = 4.87177 # 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 0.145281 -1.270484 1.572285 2 6 0 -0.694278 -1.261596 -0.688012 3 6 0 -0.440381 -1.999063 0.608586 4 1 0 0.426221 -1.639988 2.551140 5 1 0 -0.710882 -3.041916 0.679128 6 1 0 -1.136219 -1.883414 -1.491844 7 8 0 0.596681 -0.886106 -1.225103 8 16 0 1.582071 0.089061 -0.241080 9 8 0 1.718346 1.465156 -0.696822 10 6 0 0.419173 0.156113 1.239504 11 1 0 0.882748 0.728110 2.062718 12 6 0 -1.446164 0.035312 -0.406826 13 6 0 -2.511701 0.404270 -1.118739 14 1 0 -3.039647 1.335676 -0.961762 15 1 0 -2.931837 -0.191136 -1.917274 16 6 0 -0.802526 0.833049 0.666267 17 6 0 -1.194276 2.050980 1.049607 18 1 0 -0.689803 2.629489 1.809534 19 1 0 -2.040582 2.566968 0.618948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.411200 0.000000 3 C 1.342589 1.513106 0.000000 4 H 1.083336 3.448304 2.157185 0.000000 5 H 2.160721 2.244746 1.079670 2.600544 0.000000 6 H 3.377398 1.108204 2.215710 4.341220 2.497230 7 O 2.859526 1.447768 2.382559 3.854530 3.159641 8 S 2.683472 2.684360 3.028615 3.481680 3.988412 9 O 3.886787 3.640880 4.285441 4.675549 5.301705 10 C 1.490282 2.639127 2.404512 2.224054 3.437795 11 H 2.186038 3.743322 3.361941 2.460663 4.320541 12 C 2.855640 1.525244 2.486231 3.880981 3.345036 13 C 4.135936 2.502731 3.612482 5.126245 4.283862 14 H 4.832931 3.510202 4.510284 5.762577 5.222928 15 H 4.776052 2.768328 3.981949 5.774291 4.449819 16 C 2.478721 2.496663 2.855754 3.343423 3.876069 17 C 3.619355 3.773921 4.143152 4.301611 5.129182 18 H 3.995428 4.623668 4.788318 4.474810 5.783000 19 H 4.518062 4.263635 4.838325 5.245661 5.764660 6 7 8 9 10 6 H 0.000000 7 O 2.017106 0.000000 8 S 3.583877 1.700073 0.000000 9 O 4.471412 2.658129 1.455991 0.000000 10 C 3.746890 2.681794 1.883868 2.674099 0.000000 11 H 4.850897 3.673867 2.490969 2.975991 1.104429 12 C 2.225947 2.385750 3.033244 3.484634 2.490879 13 C 2.695302 3.367257 4.198644 4.381414 3.770002 14 H 3.777110 4.269489 4.840837 4.767122 4.266190 15 H 2.503805 3.662311 4.823225 5.084978 4.616828 16 C 3.485393 2.913855 2.657649 2.934683 1.509765 17 C 4.684208 4.124113 3.636359 3.446240 2.495957 18 H 5.609339 4.819074 3.977463 3.665607 2.769901 19 H 5.007915 4.720106 4.472504 4.132164 3.499673 11 12 13 14 15 11 H 0.000000 12 C 3.464455 0.000000 13 C 4.663564 1.333537 0.000000 14 H 4.990170 2.130279 1.082074 0.000000 15 H 5.588954 2.130717 1.081055 1.804378 0.000000 16 C 2.191172 1.483975 2.508261 2.812085 3.501085 17 C 2.662782 2.499512 3.024729 2.821818 4.104703 18 H 2.480375 3.494866 4.104351 3.856916 5.183796 19 H 3.743224 2.795501 2.814031 2.238940 3.851479 16 17 18 19 16 C 0.000000 17 C 1.335580 0.000000 18 H 2.132362 1.080118 0.000000 19 H 2.131079 1.080715 1.801668 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3459171 1.1395853 0.9698836 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9917078513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000764 -0.000034 0.000500 Rot= 1.000000 -0.000152 -0.000050 -0.000071 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.317755695914E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=4.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.65D-07 Max=1.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=5.65D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=7.68D-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 -0.000758475 0.000324674 -0.000136516 2 6 0.000589626 0.000622798 -0.000668076 3 6 -0.000434431 0.000538988 -0.000480608 4 1 -0.000143391 0.000035804 -0.000016136 5 1 -0.000079506 0.000066532 -0.000054007 6 1 0.000063345 0.000076329 -0.000074643 7 8 0.001285791 -0.000198718 0.000071544 8 16 0.001619297 -0.000394423 0.001680710 9 8 -0.000842954 -0.001334736 -0.002068828 10 6 0.000026913 0.000243899 -0.000032711 11 1 -0.000013113 0.000006574 0.000013248 12 6 0.000197237 0.000535086 -0.000449692 13 6 -0.000613351 -0.000408636 0.000912557 14 1 -0.000089637 -0.000123517 0.000138462 15 1 -0.000067270 -0.000042998 0.000095894 16 6 0.000048773 0.000460637 -0.000078541 17 6 -0.000625362 -0.000303088 0.000927056 18 1 -0.000097814 -0.000071706 0.000112142 19 1 -0.000065680 -0.000033501 0.000108145 ------------------------------------------------------------------- Cartesian Forces: Max 0.002068828 RMS 0.000597446 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 = 0.000000113 at pt 24 Maximum DWI gradient std dev = 0.017042112 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30462 NET REACTION COORDINATE UP TO THIS POINT = 5.17639 # 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 0.136357 -1.266772 1.570399 2 6 0 -0.687698 -1.254510 -0.695789 3 6 0 -0.445931 -1.993145 0.602994 4 1 0 0.407553 -1.636664 2.551781 5 1 0 -0.722504 -3.034445 0.672156 6 1 0 -1.128063 -1.873336 -1.502922 7 8 0 0.608256 -0.888559 -1.223827 8 16 0 1.588843 0.087018 -0.233905 9 8 0 1.712778 1.455532 -0.715757 10 6 0 0.419203 0.159070 1.238994 11 1 0 0.880990 0.728754 2.064838 12 6 0 -1.442119 0.040697 -0.410865 13 6 0 -2.520020 0.400012 -1.108889 14 1 0 -3.056595 1.324809 -0.942375 15 1 0 -2.942278 -0.196878 -1.905187 16 6 0 -0.801794 0.837135 0.665321 17 6 0 -1.202561 2.048172 1.060798 18 1 0 -0.703435 2.622076 1.827658 19 1 0 -2.051367 2.563072 0.633793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.411396 0.000000 3 C 1.342591 1.513563 0.000000 4 H 1.083272 3.448526 2.157147 0.000000 5 H 2.160823 2.245141 1.079621 2.600733 0.000000 6 H 3.378162 1.108301 2.216876 4.342205 2.498723 7 O 2.858921 1.446458 2.380902 3.854238 3.157609 8 S 2.682904 2.682475 3.027834 3.482323 3.988333 9 O 3.888772 3.620361 4.276974 4.684239 5.293090 10 C 1.490924 2.639475 2.405199 2.224456 3.438508 11 H 2.186566 3.743686 3.362506 2.460988 4.321161 12 C 2.850696 1.525743 2.481293 3.874544 3.338754 13 C 4.124692 2.503097 3.599943 5.110698 4.265991 14 H 4.819260 3.510749 4.495838 5.742802 5.201711 15 H 4.764700 2.768457 3.968538 5.758378 4.429659 16 C 2.475019 2.498123 2.853246 3.337804 3.872399 17 C 3.611266 3.776028 4.136945 4.288766 5.120009 18 H 3.986799 4.625576 4.781880 4.460438 5.773368 19 H 4.508999 4.266299 4.830889 5.230941 5.753221 6 7 8 9 10 6 H 0.000000 7 O 2.015561 0.000000 8 S 3.582593 1.700954 0.000000 9 O 4.446501 2.640619 1.456150 0.000000 10 C 3.747374 2.683050 1.882201 2.678657 0.000000 11 H 4.851400 3.674970 2.489398 2.991954 1.104448 12 C 2.225925 2.393421 3.036477 3.471036 2.490094 13 C 2.694609 3.385223 4.212637 4.380097 3.769567 14 H 3.776451 4.290612 4.859439 4.776543 4.265969 15 H 2.502739 3.680892 4.837854 5.080822 4.616506 16 C 3.486314 2.921496 2.662034 2.934767 1.509870 17 C 4.685769 4.137990 3.648879 3.465050 2.496113 18 H 5.610865 4.832872 3.991378 3.697008 2.770061 19 H 5.009966 4.736888 4.487190 4.149303 3.499888 11 12 13 14 15 11 H 0.000000 12 C 3.464010 0.000000 13 C 4.663420 1.333497 0.000000 14 H 4.990310 2.130254 1.082077 0.000000 15 H 5.588853 2.130708 1.081051 1.804331 0.000000 16 C 2.191383 1.484084 2.508226 2.811875 3.501195 17 C 2.662733 2.500627 3.026494 2.823720 4.106572 18 H 2.480186 3.495734 4.106197 3.859190 5.185851 19 H 3.743171 2.797297 2.816985 2.242339 3.854539 16 17 18 19 16 C 0.000000 17 C 1.335525 0.000000 18 H 2.132303 1.080078 0.000000 19 H 2.131029 1.080707 1.801587 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3495590 1.1355668 0.9695474 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9823988562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000807 -0.000043 0.000513 Rot= 1.000000 -0.000170 -0.000049 -0.000074 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320726086419E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=8.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=6.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=4.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=3.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.64D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.56D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.62D-09 Max=7.30D-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 -0.000527877 0.000211713 -0.000127491 2 6 0.000384507 0.000409549 -0.000442208 3 6 -0.000348400 0.000351585 -0.000333717 4 1 -0.000097247 0.000026629 -0.000021011 5 1 -0.000058308 0.000047091 -0.000037725 6 1 0.000046114 0.000056349 -0.000049320 7 8 0.000903469 -0.000260811 0.000172624 8 16 0.001040622 -0.000029949 0.000979050 9 8 -0.000331263 -0.000952148 -0.001421773 10 6 -0.000001829 0.000163586 -0.000037835 11 1 -0.000009794 0.000001828 0.000007136 12 6 0.000079516 0.000383714 -0.000325094 13 6 -0.000358747 -0.000262322 0.000683872 14 1 -0.000042266 -0.000099983 0.000101322 15 1 -0.000043443 -0.000023787 0.000069082 16 6 -0.000011768 0.000344615 -0.000015525 17 6 -0.000493326 -0.000275772 0.000651129 18 1 -0.000079025 -0.000060130 0.000072032 19 1 -0.000050935 -0.000031756 0.000075454 ------------------------------------------------------------------- Cartesian Forces: Max 0.001421773 RMS 0.000399467 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 = 0.000000082 at pt 24 Maximum DWI gradient std dev = 0.024200838 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30478 NET REACTION COORDINATE UP TO THIS POINT = 5.48116 # 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 0.127482 -1.262913 1.568048 2 6 0 -0.681620 -1.247691 -0.703278 3 6 0 -0.452393 -1.987307 0.597684 4 1 0 0.389627 -1.633018 2.551738 5 1 0 -0.735347 -3.026888 0.665835 6 1 0 -1.120197 -1.863295 -1.513930 7 8 0 0.620004 -0.892264 -1.221322 8 16 0 1.595379 0.085851 -0.227728 9 8 0 1.710517 1.446070 -0.734798 10 6 0 0.419136 0.162256 1.237979 11 1 0 0.879357 0.729463 2.066407 12 6 0 -1.438253 0.046010 -0.414864 13 6 0 -2.528067 0.396098 -1.098868 14 1 0 -3.072718 1.314317 -0.922396 15 1 0 -2.952659 -0.201823 -1.893130 16 6 0 -0.801599 0.841072 0.664665 17 6 0 -1.212578 2.044414 1.072854 18 1 0 -0.719376 2.613713 1.846883 19 1 0 -2.064500 2.557483 0.649859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.411181 0.000000 3 C 1.342612 1.513961 0.000000 4 H 1.083210 3.448358 2.157045 0.000000 5 H 2.161035 2.245640 1.079554 2.600975 0.000000 6 H 3.378720 1.108366 2.218164 4.343069 2.500686 7 O 2.856667 1.445311 2.378642 3.851983 3.155148 8 S 2.683039 2.681270 3.028640 3.483358 3.989974 9 O 3.892004 3.602730 4.271038 4.693278 5.286907 10 C 1.491682 2.639714 2.406275 2.224825 3.439596 11 H 2.187063 3.743921 3.363264 2.461036 4.321927 12 C 2.845478 1.526218 2.476197 3.867946 3.332371 13 C 4.112991 2.503578 3.587106 5.094818 4.247924 14 H 4.804759 3.511303 4.480788 5.722257 5.179946 15 H 4.753203 2.768973 3.955178 5.742477 4.409735 16 C 2.471042 2.499719 2.850642 3.331845 3.868528 17 C 3.602693 3.778164 4.130187 4.275239 5.109944 18 H 3.977832 4.627655 4.775056 4.445383 5.762943 19 H 4.499253 4.268804 4.822522 5.215379 5.740392 6 7 8 9 10 6 H 0.000000 7 O 2.014155 0.000000 8 S 3.581597 1.701557 0.000000 9 O 4.424012 2.625592 1.456219 0.000000 10 C 3.747719 2.683379 1.880872 2.684715 0.000000 11 H 4.851745 3.675109 2.487967 3.008505 1.104456 12 C 2.225882 2.401490 3.039660 3.460820 2.489035 13 C 2.694296 3.403707 4.225866 4.381847 3.768493 14 H 3.776171 4.312140 4.876764 4.788725 4.264681 15 H 2.502438 3.700264 4.851904 5.079616 4.615777 16 C 3.487317 2.929566 2.666876 2.938579 1.509859 17 C 4.687235 4.152792 3.662254 3.488568 2.496453 18 H 5.612425 4.847649 4.006518 3.732673 2.770670 19 H 5.011682 4.754853 4.502647 4.171721 3.500206 11 12 13 14 15 11 H 0.000000 12 C 3.463399 0.000000 13 C 4.662686 1.333460 0.000000 14 H 4.989379 2.130180 1.082087 0.000000 15 H 5.588343 2.130755 1.081037 1.804278 0.000000 16 C 2.191565 1.484195 2.507736 2.810819 3.501000 17 C 2.663164 2.501570 3.027182 2.823860 4.107374 18 H 2.480834 3.496481 4.106900 3.859476 5.186762 19 H 3.743603 2.798805 2.818603 2.243647 3.856085 16 17 18 19 16 C 0.000000 17 C 1.335498 0.000000 18 H 2.132289 1.080033 0.000000 19 H 2.131009 1.080710 1.801496 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3533971 1.1309720 0.9686601 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9491754831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000854 -0.000051 0.000538 Rot= 1.000000 -0.000180 -0.000050 -0.000081 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.322593196406E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=4.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.47D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=7.10D-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 -0.000279378 0.000136180 -0.000080112 2 6 0.000201089 0.000217718 -0.000225015 3 6 -0.000219682 0.000206927 -0.000175289 4 1 -0.000052138 0.000021027 -0.000019715 5 1 -0.000034717 0.000033159 -0.000019687 6 1 0.000028736 0.000033923 -0.000022472 7 8 0.000470270 -0.000193444 0.000147856 8 16 0.000566017 0.000106354 0.000409832 9 8 -0.000027883 -0.000596442 -0.000742561 10 6 0.000000650 0.000103582 -0.000046608 11 1 -0.000004498 0.000002381 -0.000000452 12 6 -0.000032531 0.000242158 -0.000215476 13 6 -0.000131668 -0.000143629 0.000406354 14 1 -0.000002236 -0.000074512 0.000055964 15 1 -0.000019861 -0.000010672 0.000040720 16 6 -0.000053302 0.000254214 0.000018892 17 6 -0.000322876 -0.000257379 0.000386552 18 1 -0.000054415 -0.000050493 0.000033121 19 1 -0.000031578 -0.000031054 0.000048099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742561 RMS 0.000221305 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 = 0.000000060 at pt 46 Maximum DWI gradient std dev = 0.039983009 at pt 73 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 = 0.30468 NET REACTION COORDINATE UP TO THIS POINT = 5.78585 # 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 0.119807 -1.257730 1.565832 2 6 0 -0.676633 -1.241390 -0.709600 3 6 0 -0.459044 -1.980855 0.593870 4 1 0 0.374283 -1.627230 2.551682 5 1 0 -0.748557 -3.018543 0.662174 6 1 0 -1.113577 -1.854522 -1.523056 7 8 0 0.630267 -0.896388 -1.218601 8 16 0 1.601743 0.084656 -0.223332 9 8 0 1.713482 1.436554 -0.752780 10 6 0 0.419480 0.166603 1.235737 11 1 0 0.878750 0.732195 2.065818 12 6 0 -1.435047 0.051223 -0.418900 13 6 0 -2.535016 0.392990 -1.090653 14 1 0 -3.086623 1.305310 -0.905438 15 1 0 -2.961500 -0.205827 -1.883206 16 6 0 -0.802489 0.844738 0.664316 17 6 0 -1.226431 2.038375 1.087529 18 1 0 -0.739911 2.602925 1.869171 19 1 0 -2.083302 2.547945 0.670296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.410845 0.000000 3 C 1.342642 1.514328 0.000000 4 H 1.083139 3.448081 2.156969 0.000000 5 H 2.161277 2.246155 1.079482 2.601301 0.000000 6 H 3.379146 1.108405 2.219403 4.343833 2.502682 7 O 2.853805 1.444332 2.376493 3.848986 3.153096 8 S 2.683140 2.680644 3.030017 3.483951 3.992228 9 O 3.895501 3.589693 4.267554 4.701031 5.283145 10 C 1.492478 2.639744 2.407359 2.225217 3.440704 11 H 2.187643 3.743955 3.364069 2.461186 4.322775 12 C 2.840790 1.526612 2.471361 3.862025 3.326177 13 C 4.102423 2.503994 3.575251 5.080543 4.231122 14 H 4.791403 3.511707 4.466651 5.703450 5.159425 15 H 4.743081 2.769541 3.943211 5.728531 4.391748 16 C 2.466523 2.501083 2.847261 3.325293 3.863659 17 C 3.592414 3.780054 4.121503 4.259424 5.097226 18 H 3.966836 4.629559 4.766164 4.427353 5.749593 19 H 4.487631 4.271052 4.811869 5.197251 5.724281 6 7 8 9 10 6 H 0.000000 7 O 2.012885 0.000000 8 S 3.580874 1.701992 0.000000 9 O 4.406446 2.613993 1.456169 0.000000 10 C 3.747820 2.682939 1.879719 2.690988 0.000000 11 H 4.851854 3.674430 2.486409 3.022812 1.104471 12 C 2.225841 2.408943 3.043265 3.455988 2.488053 13 C 2.694211 3.420217 4.237935 4.387815 3.767279 14 H 3.776096 4.331375 4.892447 4.804324 4.263103 15 H 2.502543 3.717440 4.864438 5.082394 4.614926 16 C 3.488177 2.937633 2.673196 2.947629 1.509834 17 C 4.688554 4.168740 3.678851 3.520229 2.496902 18 H 5.613882 4.863837 4.025368 3.775471 2.771478 19 H 5.013270 4.774392 4.521716 4.204272 3.500633 11 12 13 14 15 11 H 0.000000 12 C 3.462831 0.000000 13 C 4.661777 1.333413 0.000000 14 H 4.988086 2.130061 1.082083 0.000000 15 H 5.587682 2.130804 1.081023 1.804223 0.000000 16 C 2.191675 1.484302 2.507118 2.809541 3.500698 17 C 2.663633 2.502323 3.027237 2.823050 4.107575 18 H 2.481605 3.497094 4.106918 3.858668 5.186991 19 H 3.744086 2.800036 2.819365 2.243598 3.856794 16 17 18 19 16 C 0.000000 17 C 1.335516 0.000000 18 H 2.132325 1.079992 0.000000 19 H 2.131063 1.080728 1.801395 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3575714 1.1251513 0.9672848 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8827429360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000901 -0.000049 0.000588 Rot= 1.000000 -0.000182 -0.000045 -0.000106 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323432761929E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.12D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=4.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.49D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.35D-09 Max=6.94D-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 -0.000049441 0.000064645 -0.000012937 2 6 0.000048993 0.000050801 -0.000033442 3 6 -0.000051697 0.000073071 -0.000035099 4 1 -0.000012124 0.000014223 -0.000013350 5 1 -0.000006601 0.000019060 -0.000004866 6 1 0.000009911 0.000010538 0.000000126 7 8 0.000065692 -0.000058317 0.000045574 8 16 0.000145369 0.000099783 0.000005342 9 8 0.000087579 -0.000265435 -0.000145895 10 6 0.000000937 0.000053145 -0.000031074 11 1 0.000000387 0.000004349 -0.000004240 12 6 -0.000092993 0.000109470 -0.000091194 13 6 0.000052071 -0.000032564 0.000111968 14 1 0.000023802 -0.000040759 0.000010282 15 1 0.000001671 -0.000000324 0.000011066 16 6 -0.000095257 0.000226552 0.000066547 17 6 -0.000102431 -0.000250477 0.000107375 18 1 -0.000025903 -0.000043602 -0.000007633 19 1 0.000000036 -0.000034158 0.000021450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265435 RMS 0.000080461 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 = 0.000000067 at pt 15 Maximum DWI gradient std dev = 0.104133362 at pt 149 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 = 0.30111 NET REACTION COORDINATE UP TO THIS POINT = 6.08696 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001277 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 0.170918 -1.276397 1.605043 2 6 0 -0.974963 -1.399673 -0.506148 3 6 0 -0.445246 -2.054525 0.590873 4 1 0 0.711876 -1.783845 2.404535 5 1 0 -0.362421 -3.136157 0.613901 6 1 0 -1.259190 -1.943757 -1.408321 7 8 0 0.766425 -0.805799 -1.205501 8 16 0 1.575572 0.126831 -0.427539 9 8 0 1.837237 1.514610 -0.615218 10 6 0 0.209397 0.097486 1.488564 11 1 0 0.767073 0.703202 2.203745 12 6 0 -1.468614 -0.004151 -0.372276 13 6 0 -2.452031 0.448542 -1.162685 14 1 0 -2.866985 1.444245 -1.087702 15 1 0 -2.910099 -0.143503 -1.942040 16 6 0 -0.824961 0.801661 0.699051 17 6 0 -1.165266 2.069926 0.973863 18 1 0 -0.697249 2.654410 1.752305 19 1 0 -1.926598 2.615361 0.436468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.405280 0.000000 3 C 1.419043 1.383072 0.000000 4 H 1.090563 3.386014 2.168310 0.000000 5 H 2.173826 2.155248 1.085043 2.487817 0.000000 6 H 3.401609 1.091205 2.161377 4.295177 2.513045 7 O 2.911229 1.968303 2.500885 3.740577 3.164662 8 S 2.841390 2.973487 3.143117 3.523819 3.935417 9 O 3.936483 4.051347 4.404896 4.611415 5.289505 10 C 1.379349 2.760992 2.421892 2.151952 3.398303 11 H 2.152361 3.847115 3.417036 2.495750 4.306279 12 C 2.866438 1.486303 2.485754 3.953800 3.464920 13 C 4.185164 2.455335 3.656159 5.264876 4.513624 14 H 4.886883 3.464942 4.574257 5.951851 5.490754 15 H 4.833002 2.717444 4.017855 5.890852 4.688228 16 C 2.476070 2.514135 2.883346 3.457656 3.965804 17 C 3.658094 3.776872 4.204308 4.519074 5.279908 18 H 4.028231 4.649013 4.856593 4.702036 5.910900 19 H 4.572846 4.232568 4.901640 5.494346 5.963060 6 7 8 9 10 6 H 0.000000 7 O 2.332210 0.000000 8 S 3.644880 1.459364 0.000000 9 O 4.709265 2.622855 1.424648 0.000000 10 C 3.836062 2.895547 2.353455 3.013968 0.000000 11 H 4.915197 3.728276 2.812389 3.122528 1.090586 12 C 2.208918 2.516407 3.047504 3.646136 2.507744 13 C 2.684456 3.454514 4.106766 4.453543 3.773005 14 H 3.763823 4.275306 4.680567 4.728413 4.232615 15 H 2.500255 3.807618 4.742155 5.200672 4.643100 16 C 3.488107 2.956984 2.736267 3.053341 1.479557 17 C 4.668326 4.092780 3.640293 3.442176 2.458685 18 H 5.607894 4.781632 4.038080 3.650743 2.725697 19 H 4.963289 4.653253 4.382292 4.060067 3.465411 11 12 13 14 15 11 H 0.000000 12 C 3.483466 0.000000 13 C 4.664797 1.340442 0.000000 14 H 4.958744 2.136615 1.081312 0.000000 15 H 5.605893 2.135756 1.080618 1.803523 0.000000 16 C 2.192800 1.487066 2.497621 2.788416 3.495210 17 C 2.667297 2.491165 2.974809 2.745427 4.055391 18 H 2.480977 3.489527 4.054908 3.773313 5.135484 19 H 3.746395 2.779507 2.743807 2.139844 3.773049 16 17 18 19 16 C 0.000000 17 C 1.341575 0.000000 18 H 2.135026 1.080108 0.000000 19 H 2.138238 1.079777 1.801180 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2930562 1.0958553 0.9334343 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2218656744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.010005 -0.000679 -0.005708 Rot= 1.000000 0.000136 0.000190 -0.000393 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.917652674116E-02 A.U. after 18 cycles NFock= 17 Conv=0.10D-07 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=4.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.72D-05 Max=9.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.15D-05 Max=2.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.14D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.36D-06 Max=2.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.96D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.53D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.41D-08 Max=2.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000117750 -0.000061479 0.000394254 2 6 -0.004098058 -0.001288400 0.001779537 3 6 -0.000352146 -0.000389536 0.000040102 4 1 0.000106557 -0.000003658 -0.000158531 5 1 0.000175379 0.000069300 -0.000054834 6 1 -0.000370884 -0.000111940 0.000153250 7 8 0.004016180 0.000941586 -0.002277265 8 16 0.002285397 0.001007561 -0.002723824 9 8 0.000602130 0.000223588 0.000125666 10 6 -0.002212464 0.000027104 0.002516681 11 1 -0.000142935 0.000001259 0.000144875 12 6 -0.000420501 -0.000421772 0.000257430 13 6 0.000222007 0.000199715 -0.000052959 14 1 0.000115465 0.000046590 -0.000090350 15 1 -0.000031660 0.000006234 0.000037772 16 6 -0.000183554 -0.000198088 0.000164287 17 6 0.000130883 -0.000054112 -0.000196956 18 1 -0.000015020 -0.000008709 0.000004726 19 1 0.000055476 0.000014758 -0.000063860 ------------------------------------------------------------------- Cartesian Forces: Max 0.004098058 RMS 0.001112799 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 = 0.000006879 at pt 17 Maximum DWI gradient std dev = 0.040971892 at pt 21 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 = 0.30500 NET REACTION COORDINATE UP TO THIS POINT = 0.30500 # 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 0.171905 -1.274124 1.607682 2 6 0 -0.998530 -1.408734 -0.493559 3 6 0 -0.448475 -2.055974 0.588732 4 1 0 0.722227 -1.786702 2.397290 5 1 0 -0.349591 -3.136659 0.610526 6 1 0 -1.280998 -1.949661 -1.397745 7 8 0 0.785133 -0.800470 -1.214748 8 16 0 1.580226 0.128373 -0.434141 9 8 0 1.840026 1.515915 -0.614681 10 6 0 0.196123 0.095228 1.503630 11 1 0 0.758041 0.703569 2.213339 12 6 0 -1.470896 -0.006424 -0.370318 13 6 0 -2.450985 0.449993 -1.163304 14 1 0 -2.859272 1.448608 -1.093868 15 1 0 -2.912283 -0.142813 -1.940171 16 6 0 -0.826448 0.800334 0.700035 17 6 0 -1.164590 2.069862 0.972552 18 1 0 -0.698092 2.654105 1.752186 19 1 0 -1.922748 2.616623 0.431721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.408995 0.000000 3 C 1.426331 1.375803 0.000000 4 H 1.090445 3.385392 2.171159 0.000000 5 H 2.176078 2.150779 1.085418 2.482681 0.000000 6 H 3.405858 1.090844 2.156499 4.294387 2.511899 7 O 2.926860 2.017810 2.520044 3.744788 3.174430 8 S 2.849457 3.002701 3.151708 3.524298 3.933949 9 O 3.937746 4.077456 4.409516 4.607464 5.286020 10 C 1.373513 2.770896 2.424915 2.148737 3.397136 11 H 2.149802 3.856769 3.422004 2.497313 4.306183 12 C 2.866765 1.484854 2.483099 3.954597 3.466663 13 C 4.186943 2.452151 3.655071 5.267818 4.519557 14 H 4.888729 3.462244 4.574405 5.956723 5.498011 15 H 4.835219 2.712507 4.015705 5.892844 4.694311 16 C 2.474653 2.516796 2.883357 3.460033 3.966777 17 C 3.656754 3.778584 4.205076 4.523610 5.282343 18 H 4.026010 4.651913 4.858063 4.706828 5.912511 19 H 4.572567 4.232472 4.902173 5.499875 5.967164 6 7 8 9 10 6 H 0.000000 7 O 2.371292 0.000000 8 S 3.665155 1.450610 0.000000 9 O 4.729080 2.615056 1.423153 0.000000 10 C 3.844663 2.922121 2.381553 3.034471 0.000000 11 H 4.923133 3.743615 2.831252 3.135011 1.090650 12 C 2.206317 2.536383 3.054765 3.652319 2.510173 13 C 2.679957 3.469692 4.109231 4.455328 3.774331 14 H 3.759191 4.284233 4.678398 4.724146 4.232502 15 H 2.493996 3.824871 4.745978 5.205069 4.645280 16 C 3.488519 2.970886 2.744079 3.057878 1.479390 17 C 4.667807 4.101770 3.644473 3.442947 2.456169 18 H 5.608610 4.789232 4.043524 3.652339 2.721995 19 H 4.960820 4.660473 4.383142 4.057706 3.463530 11 12 13 14 15 11 H 0.000000 12 C 3.485332 0.000000 13 C 4.665176 1.340789 0.000000 14 H 4.957586 2.137342 1.081088 0.000000 15 H 5.607075 2.135565 1.080619 1.803236 0.000000 16 C 2.193185 1.487221 2.496775 2.787601 3.494413 17 C 2.665112 2.491604 2.973326 2.743719 4.053927 18 H 2.477413 3.490081 4.053495 3.771464 5.134091 19 H 3.744405 2.779894 2.741792 2.137465 3.770880 16 17 18 19 16 C 0.000000 17 C 1.341755 0.000000 18 H 2.135407 1.080180 0.000000 19 H 2.138404 1.079930 1.801337 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2899953 1.0893924 0.9297772 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8260036848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000010 -0.000032 -0.000003 Rot= 1.000000 0.000009 -0.000028 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.827800508006E-02 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.95D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.20D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.98D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.59D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.07D-07 Max=5.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.34D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.38D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.08D-09 Max=4.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165607 0.000109239 0.000587487 2 6 -0.006248898 -0.002119692 0.003074300 3 6 -0.000615904 -0.000482778 -0.000072331 4 1 0.000193624 -0.000033298 -0.000194153 5 1 0.000263759 0.000050160 -0.000076348 6 1 -0.000584765 -0.000175815 0.000251401 7 8 0.006454054 0.001539437 -0.003599916 8 16 0.003619184 0.001436875 -0.004568313 9 8 0.001039926 0.000502793 0.000228939 10 6 -0.003548128 -0.000279635 0.003937292 11 1 -0.000244714 0.000004153 0.000250003 12 6 -0.000788992 -0.000663553 0.000567217 13 6 0.000336091 0.000402131 -0.000156118 14 1 0.000196735 0.000087398 -0.000151388 15 1 -0.000051917 0.000020616 0.000049653 16 6 -0.000455708 -0.000385604 0.000372215 17 6 0.000190610 -0.000031897 -0.000382708 18 1 -0.000022047 -0.000009512 -0.000003489 19 1 0.000101484 0.000028981 -0.000113742 ------------------------------------------------------------------- Cartesian Forces: Max 0.006454054 RMS 0.001775776 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 = 0.000005547 at pt 14 Maximum DWI gradient std dev = 0.025516862 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30499 NET REACTION COORDINATE UP TO THIS POINT = 0.60999 # 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 0.172760 -1.272600 1.610192 2 6 0 -1.021518 -1.417207 -0.481162 3 6 0 -0.451326 -2.057531 0.587398 4 1 0 0.731877 -1.789316 2.390731 5 1 0 -0.338038 -3.137198 0.607502 6 1 0 -1.305825 -1.956530 -1.385473 7 8 0 0.803529 -0.795978 -1.224808 8 16 0 1.585304 0.130204 -0.440818 9 8 0 1.843112 1.517646 -0.614001 10 6 0 0.182679 0.093100 1.518416 11 1 0 0.746918 0.703555 2.224551 12 6 0 -1.473955 -0.008877 -0.367805 13 6 0 -2.449831 0.451692 -1.164089 14 1 0 -2.850524 1.453580 -1.100803 15 1 0 -2.914599 -0.141735 -1.938413 16 6 0 -0.828576 0.798749 0.701580 17 6 0 -1.163903 2.069877 0.970984 18 1 0 -0.698939 2.653912 1.751777 19 1 0 -1.918197 2.618223 0.426124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.412670 0.000000 3 C 1.432379 1.370020 0.000000 4 H 1.090343 3.385355 2.173458 0.000000 5 H 2.177849 2.147255 1.085780 2.478187 0.000000 6 H 3.409983 1.090631 2.152345 4.294171 2.510485 7 O 2.943172 2.066333 2.539738 3.750197 3.184626 8 S 2.858283 3.031771 3.160899 3.525701 3.933718 9 O 3.939871 4.103305 4.414714 4.604265 5.283659 10 C 1.368817 2.780186 2.427751 2.146169 3.396430 11 H 2.147623 3.865991 3.426318 2.498449 4.306200 12 C 2.867253 1.483557 2.480961 3.955399 3.468129 13 C 4.189009 2.449336 3.654849 5.270875 4.525299 14 H 4.890992 3.459860 4.575377 5.961609 5.505100 15 H 4.837690 2.708166 4.014687 5.895151 4.700335 16 C 2.473608 2.519239 2.883347 3.462127 3.967512 17 C 3.656147 3.780048 4.205997 4.528028 5.284676 18 H 4.024600 4.654469 4.859506 4.711451 5.914099 19 H 4.573033 4.232245 4.903101 5.505359 5.971153 6 7 8 9 10 6 H 0.000000 7 O 2.412896 0.000000 8 S 3.688558 1.443477 0.000000 9 O 4.751933 2.608960 1.421777 0.000000 10 C 3.853466 2.949778 2.409841 3.055089 0.000000 11 H 4.931742 3.761633 2.852335 3.149883 1.090709 12 C 2.203921 2.557521 3.063290 3.659757 2.512502 13 C 2.675311 3.484926 4.112030 4.457377 3.775517 14 H 3.754461 4.292783 4.675840 4.719248 4.232202 15 H 2.487444 3.842101 4.750355 5.209935 4.647360 16 C 3.489286 2.986283 2.752970 3.063573 1.479121 17 C 4.667439 4.111620 3.648789 3.443730 2.453694 18 H 5.609530 4.797834 4.048993 3.653769 2.718358 19 H 4.958351 4.667990 4.383645 4.054697 3.461651 11 12 13 14 15 11 H 0.000000 12 C 3.487141 0.000000 13 C 4.665353 1.341090 0.000000 14 H 4.956018 2.137991 1.080898 0.000000 15 H 5.608164 2.135396 1.080622 1.802977 0.000000 16 C 2.193327 1.487400 2.495924 2.786694 3.493647 17 C 2.662613 2.491929 2.971644 2.741681 4.052254 18 H 2.473442 3.490519 4.051872 3.769261 5.132475 19 H 3.742076 2.780167 2.739575 2.134745 3.768451 16 17 18 19 16 C 0.000000 17 C 1.341936 0.000000 18 H 2.135732 1.080243 0.000000 19 H 2.138606 1.080053 1.801449 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2866595 1.0826356 0.9258357 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.4041619424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000048 -0.000031 0.000023 Rot= 1.000000 0.000018 -0.000020 0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.707690428010E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.43D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.71D-05 Max=9.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.82D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.05D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.16D-07 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.28D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=3.82D-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 0.000177166 0.000042069 0.000679603 2 6 -0.007168217 -0.002410457 0.003707412 3 6 -0.000676086 -0.000561648 0.000026590 4 1 0.000219721 -0.000042571 -0.000192857 5 1 0.000276139 0.000037311 -0.000078477 6 1 -0.000750872 -0.000221249 0.000349290 7 8 0.007567741 0.001536577 -0.004557718 8 16 0.004609012 0.001857807 -0.005563616 9 8 0.001373713 0.000814511 0.000333027 10 6 -0.004267987 -0.000446794 0.004577993 11 1 -0.000344269 -0.000005275 0.000337260 12 6 -0.001188296 -0.000827816 0.000880060 13 6 0.000418979 0.000576594 -0.000254268 14 1 0.000261746 0.000120951 -0.000199377 15 1 -0.000063859 0.000037765 0.000051209 16 6 -0.000786688 -0.000549226 0.000632369 17 6 0.000225292 0.000004009 -0.000553381 18 1 -0.000024611 -0.000005976 -0.000015755 19 1 0.000141375 0.000043418 -0.000159366 ------------------------------------------------------------------- Cartesian Forces: Max 0.007567741 RMS 0.002122286 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 = 0.000003915 at pt 67 Maximum DWI gradient std dev = 0.014400910 at pt 24 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 = 0.30502 NET REACTION COORDINATE UP TO THIS POINT = 0.91502 # 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 0.173494 -1.271803 1.612592 2 6 0 -1.043687 -1.425046 -0.468910 3 6 0 -0.453810 -2.059189 0.586831 4 1 0 0.740684 -1.791681 2.385024 5 1 0 -0.328005 -3.137827 0.604922 6 1 0 -1.333418 -1.964252 -1.371433 7 8 0 0.821546 -0.792335 -1.235605 8 16 0 1.590799 0.132313 -0.447618 9 8 0 1.846526 1.519840 -0.613152 10 6 0 0.169103 0.090973 1.532805 11 1 0 0.733615 0.703075 2.237361 12 6 0 -1.477894 -0.011504 -0.364650 13 6 0 -2.448558 0.453675 -1.165069 14 1 0 -2.840703 1.459180 -1.108496 15 1 0 -2.916923 -0.140140 -1.936928 16 6 0 -0.831487 0.796870 0.703781 17 6 0 -1.163196 2.069999 0.969100 18 1 0 -0.699696 2.653935 1.750911 19 1 0 -1.912888 2.620174 0.419558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.416126 0.000000 3 C 1.437245 1.365534 0.000000 4 H 1.090243 3.385756 2.175287 0.000000 5 H 2.179208 2.144513 1.086100 2.474463 0.000000 6 H 3.413894 1.090520 2.148841 4.294490 2.508806 7 O 2.960082 2.113584 2.559829 3.756886 3.195362 8 S 2.867884 3.060447 3.170677 3.528217 3.934903 9 O 3.942872 4.128739 4.420515 4.601969 5.282627 10 C 1.365116 2.788554 2.430243 2.144148 3.396061 11 H 2.145743 3.874481 3.429917 2.499133 4.306323 12 C 2.867912 1.482399 2.479331 3.956239 3.469324 13 C 4.191400 2.447017 3.655497 5.274093 4.530839 14 H 4.893666 3.457903 4.577151 5.966500 5.511980 15 H 4.840498 2.704639 4.014852 5.897876 4.706338 16 C 2.472919 2.521338 2.883295 3.463942 3.968010 17 C 3.656291 3.781203 4.207084 4.532348 5.286930 18 H 4.024054 4.656611 4.860976 4.715963 5.915738 19 H 4.574254 4.231866 4.904420 5.510805 5.975014 6 7 8 9 10 6 H 0.000000 7 O 2.456767 0.000000 8 S 3.714843 1.437932 0.000000 9 O 4.777648 2.604647 1.420574 0.000000 10 C 3.862138 2.978256 2.438238 3.075799 0.000000 11 H 4.940713 3.782258 2.875699 3.167191 1.090753 12 C 2.201752 2.579861 3.073182 3.668588 2.514644 13 C 2.670673 3.500157 4.115145 4.459716 3.776536 14 H 3.749791 4.300877 4.672853 4.713721 4.231713 15 H 2.480858 3.859192 4.755190 5.215205 4.649302 16 C 3.490307 3.003216 2.763119 3.070627 1.478766 17 C 4.667146 4.122243 3.653246 3.444506 2.451394 18 H 5.610551 4.807311 4.054439 3.654889 2.714988 19 H 4.955845 4.675673 4.383751 4.050978 3.459894 11 12 13 14 15 11 H 0.000000 12 C 3.488818 0.000000 13 C 4.665293 1.341361 0.000000 14 H 4.954009 2.138566 1.080749 0.000000 15 H 5.609111 2.135277 1.080624 1.802757 0.000000 16 C 2.193218 1.487567 2.495056 2.785670 3.492904 17 C 2.659861 2.492103 2.969737 2.739258 4.050342 18 H 2.469184 3.490810 4.050013 3.766638 5.130605 19 H 3.739472 2.780275 2.737098 2.131595 3.765693 16 17 18 19 16 C 0.000000 17 C 1.342119 0.000000 18 H 2.136011 1.080297 0.000000 19 H 2.138843 1.080151 1.801520 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2830736 1.0756197 0.9216171 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9584523754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000105 -0.000028 0.000048 Rot= 1.000000 0.000029 -0.000011 0.000033 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.573548438774E-02 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.30D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=3.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.04D-07 Max=8.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.17D-08 Max=1.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.65D-09 Max=3.66D-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 0.000163646 -0.000073429 0.000700504 2 6 -0.007277970 -0.002407871 0.003955907 3 6 -0.000655041 -0.000594101 0.000161440 4 1 0.000215677 -0.000043661 -0.000171727 5 1 0.000250958 0.000023771 -0.000070039 6 1 -0.000847626 -0.000243922 0.000425696 7 8 0.007892833 0.001336039 -0.005061697 8 16 0.005165631 0.002129399 -0.006062420 9 8 0.001597671 0.001059261 0.000427620 10 6 -0.004551475 -0.000577280 0.004710257 11 1 -0.000418597 -0.000019126 0.000395229 12 6 -0.001540193 -0.000916910 0.001148040 13 6 0.000479285 0.000707649 -0.000338312 14 1 0.000305951 0.000139752 -0.000228671 15 1 -0.000064648 0.000056138 0.000042788 16 6 -0.001108225 -0.000673136 0.000885542 17 6 0.000242968 0.000042874 -0.000694475 18 1 -0.000021605 0.000001515 -0.000031958 19 1 0.000170762 0.000053038 -0.000193725 ------------------------------------------------------------------- Cartesian Forces: Max 0.007892833 RMS 0.002257856 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 = 0.000002580 at pt 45 Maximum DWI gradient std dev = 0.009817220 at pt 47 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 = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 1.22006 # 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 0.174111 -1.271599 1.614892 2 6 0 -1.064928 -1.432287 -0.456749 3 6 0 -0.456004 -2.060918 0.586895 4 1 0 0.748680 -1.793825 2.380125 5 1 0 -0.319455 -3.138569 0.602787 6 1 0 -1.363052 -1.972567 -1.355842 7 8 0 0.839220 -0.789385 -1.246910 8 16 0 1.596612 0.134642 -0.454589 9 8 0 1.850247 1.522416 -0.612123 10 6 0 0.155471 0.088744 1.546727 11 1 0 0.718462 0.702119 2.251448 12 6 0 -1.482680 -0.014271 -0.360865 13 6 0 -2.447153 0.455910 -1.166246 14 1 0 -2.829980 1.465251 -1.116763 15 1 0 -2.919049 -0.137984 -1.935886 16 6 0 -0.835199 0.794714 0.706642 17 6 0 -1.162463 2.070228 0.966905 18 1 0 -0.700248 2.654254 1.749470 19 1 0 -1.906928 2.622387 0.412116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.419243 0.000000 3 C 1.441127 1.362043 0.000000 4 H 1.090152 3.386405 2.176757 0.000000 5 H 2.180262 2.142369 1.086383 2.471472 0.000000 6 H 3.417527 1.090481 2.145873 4.295208 2.506967 7 O 2.977383 2.159504 2.580163 3.764635 3.206644 8 S 2.878154 3.088538 3.180944 3.531795 3.937418 9 O 3.946587 4.153632 4.426819 4.600484 5.282839 10 C 1.362177 2.795860 2.432330 2.142549 3.395899 11 H 2.144081 3.882075 3.432853 2.499441 4.306534 12 C 2.868701 1.481378 2.478120 3.957120 3.470296 13 C 4.194049 2.445245 3.656858 5.277443 4.536172 14 H 4.896617 3.456408 4.579529 5.971316 5.518582 15 H 4.843630 2.702005 4.016055 5.901016 4.712352 16 C 2.472504 2.523052 2.883187 3.465509 3.968311 17 C 3.657065 3.782052 4.208309 4.536581 5.289122 18 H 4.024293 4.658349 4.862518 4.720437 5.917489 19 H 4.576081 4.231344 4.906025 5.516180 5.978715 6 7 8 9 10 6 H 0.000000 7 O 2.502357 0.000000 8 S 3.743287 1.433610 0.000000 9 O 4.805551 2.601836 1.419530 0.000000 10 C 3.870378 3.007163 2.466629 3.096500 0.000000 11 H 4.949666 3.804954 2.901003 3.186514 1.090788 12 C 2.199822 2.603286 3.084315 3.678715 2.516557 13 C 2.666219 3.515326 4.118459 4.462302 3.777392 14 H 3.745348 4.308521 4.669444 4.707702 4.231061 15 H 2.474525 3.876029 4.760226 5.220676 4.651094 16 C 3.491463 3.021492 2.774501 3.079012 1.478366 17 C 4.666860 4.133412 3.657818 3.445265 2.449372 18 H 5.611573 4.817354 4.059789 3.655572 2.712047 19 H 4.953290 4.683362 4.383474 4.046649 3.458349 11 12 13 14 15 11 H 0.000000 12 C 3.490332 0.000000 13 C 4.665016 1.341610 0.000000 14 H 4.951633 2.139062 1.080636 0.000000 15 H 5.609905 2.135217 1.080620 1.802569 0.000000 16 C 2.192913 1.487702 2.494172 2.784524 3.492178 17 C 2.657001 2.492117 2.967623 2.736473 4.048208 18 H 2.464863 3.490951 4.047937 3.763613 5.128501 19 H 3.736743 2.780189 2.734354 2.128019 3.762599 16 17 18 19 16 C 0.000000 17 C 1.342301 0.000000 18 H 2.136256 1.080341 0.000000 19 H 2.139097 1.080231 1.801557 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2793295 1.0684245 0.9171764 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4964545144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000149 -0.000024 0.000067 Rot= 1.000000 0.000038 -0.000002 0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.435642473104E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=6.30D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=3.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=8.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.50D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=7.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=9.92D-08 Max=8.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.42D-09 Max=3.46D-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 0.000135548 -0.000184736 0.000682635 2 6 -0.006953554 -0.002259639 0.003971065 3 6 -0.000607107 -0.000596643 0.000285235 4 1 0.000197679 -0.000040792 -0.000145091 5 1 0.000211724 0.000012073 -0.000057658 6 1 -0.000881850 -0.000246469 0.000476936 7 8 0.007773078 0.001094175 -0.005218040 8 16 0.005383489 0.002270912 -0.006251701 9 8 0.001728866 0.001212591 0.000506763 10 6 -0.004556929 -0.000675090 0.004553887 11 1 -0.000463724 -0.000033832 0.000423220 12 6 -0.001811242 -0.000949087 0.001350909 13 6 0.000524475 0.000787266 -0.000401839 14 1 0.000329744 0.000145772 -0.000240784 15 1 -0.000055720 0.000072460 0.000027293 16 6 -0.001380787 -0.000753361 0.001099693 17 6 0.000251516 0.000076342 -0.000797550 18 1 -0.000013864 0.000011070 -0.000049800 19 1 0.000188658 0.000056988 -0.000215172 ------------------------------------------------------------------- Cartesian Forces: Max 0.007773078 RMS 0.002265699 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= -0.0004316152 Current lowest Hessian eigenvalue = 0.0000523182 Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001594 at pt 45 Maximum DWI gradient std dev = 0.007485672 at pt 47 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 = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 1.52512 # 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 0.174610 -1.271867 1.617109 2 6 0 -1.085246 -1.438993 -0.444643 3 6 0 -0.457999 -2.062701 0.587472 4 1 0 0.755952 -1.795779 2.375926 5 1 0 -0.312247 -3.139427 0.601061 6 1 0 -1.393975 -1.981212 -1.338986 7 8 0 0.856603 -0.786971 -1.258536 8 16 0 1.602657 0.137147 -0.461759 9 8 0 1.854248 1.525284 -0.610913 10 6 0 0.141849 0.086364 1.560159 11 1 0 0.701875 0.700704 2.266447 12 6 0 -1.488246 -0.017147 -0.356489 13 6 0 -2.445603 0.458341 -1.167609 14 1 0 -2.818569 1.471607 -1.125404 15 1 0 -2.920773 -0.135280 -1.935429 16 6 0 -0.839688 0.792317 0.710133 17 6 0 -1.161695 2.070556 0.964427 18 1 0 -0.700480 2.654920 1.747377 19 1 0 -1.900453 2.624760 0.403948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.421980 0.000000 3 C 1.444218 1.359305 0.000000 4 H 1.090067 3.387169 2.177956 0.000000 5 H 2.181093 2.140678 1.086631 2.469126 0.000000 6 H 3.420838 1.090489 2.143346 4.296178 2.505072 7 O 2.994925 2.204162 2.600655 3.773213 3.218440 8 S 2.889002 3.115980 3.191633 3.536322 3.941114 9 O 3.950864 4.177943 4.433537 4.599666 5.284138 10 C 1.359819 2.802090 2.434013 2.141276 3.395851 11 H 2.142588 3.888716 3.435211 2.499468 4.306804 12 C 2.869583 1.480482 2.477249 3.958036 3.471097 13 C 4.196879 2.443998 3.658761 5.280876 4.541293 14 H 4.899709 3.455349 4.582310 5.975979 5.524850 15 H 4.847036 2.700235 4.018113 5.904519 4.718378 16 C 2.472299 2.524390 2.883029 3.466868 3.968463 17 C 3.658346 3.782625 4.209643 4.540732 5.291268 18 H 4.025221 4.659734 4.864167 4.724933 5.919394 19 H 4.578356 4.230692 4.907814 5.521444 5.982232 6 7 8 9 10 6 H 0.000000 7 O 2.549076 0.000000 8 S 3.773166 1.430190 0.000000 9 O 4.834931 2.600238 1.418615 0.000000 10 C 3.877973 3.036219 2.494933 3.117107 0.000000 11 H 4.958267 3.829180 2.927817 3.207351 1.090818 12 C 2.198122 2.627667 3.096542 3.689999 2.518227 13 C 2.662087 3.530388 4.121869 4.465087 3.778095 14 H 3.741262 4.315760 4.665666 4.701361 4.230274 15 H 2.468668 3.892487 4.765222 5.226150 4.652733 16 C 3.492647 3.040923 2.787047 3.088640 1.477948 17 C 4.666528 4.144943 3.662474 3.446002 2.447681 18 H 5.612512 4.827695 4.064961 3.655714 2.709622 19 H 4.950688 4.690961 4.382858 4.041852 3.457061 11 12 13 14 15 11 H 0.000000 12 C 3.491666 0.000000 13 C 4.664558 1.341841 0.000000 14 H 4.948986 2.139480 1.080552 0.000000 15 H 5.610545 2.135214 1.080611 1.802408 0.000000 16 C 2.192469 1.487797 2.493275 2.783271 3.491468 17 C 2.654174 2.491979 2.965339 2.733379 4.045891 18 H 2.460689 3.490956 4.045684 3.760239 5.126205 19 H 3.734033 2.779901 2.731365 2.124056 3.759197 16 17 18 19 16 C 0.000000 17 C 1.342479 0.000000 18 H 2.136480 1.080376 0.000000 19 H 2.139350 1.080297 1.801567 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2755060 1.0611110 0.9125618 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0244454322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000020 0.000079 Rot= 1.000000 0.000046 0.000006 0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.300017609544E-02 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.71D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.21D-06 Max=7.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=9.50D-08 Max=8.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.98D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097838 -0.000267549 0.000646412 2 6 -0.006436181 -0.002055876 0.003853582 3 6 -0.000563755 -0.000580418 0.000379204 4 1 0.000175363 -0.000036357 -0.000120079 5 1 0.000171375 0.000003063 -0.000045239 6 1 -0.000868676 -0.000234834 0.000503734 7 8 0.007425699 0.000879647 -0.005141736 8 16 0.005365770 0.002313924 -0.006242937 9 8 0.001787017 0.001281719 0.000566396 10 6 -0.004396404 -0.000741559 0.004254039 11 1 -0.000481988 -0.000046896 0.000426548 12 6 -0.001992949 -0.000940914 0.001484540 13 6 0.000557493 0.000815589 -0.000442670 14 1 0.000336282 0.000141784 -0.000239368 15 1 -0.000040167 0.000084373 0.000008506 16 6 -0.001584993 -0.000791747 0.001259510 17 6 0.000255274 0.000099525 -0.000859280 18 1 -0.000003103 0.000020600 -0.000066823 19 1 0.000196103 0.000055925 -0.000224338 ------------------------------------------------------------------- Cartesian Forces: Max 0.007425699 RMS 0.002200593 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 = 0.000000934 at pt 45 Maximum DWI gradient std dev = 0.005972280 at pt 47 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.83019 # 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 0.174974 -1.272496 1.619261 2 6 0 -1.104717 -1.445235 -0.432569 3 6 0 -0.459895 -2.064523 0.588464 4 1 0 0.762606 -1.797570 2.372294 5 1 0 -0.306205 -3.140391 0.599693 6 1 0 -1.425528 -1.989962 -1.321162 7 8 0 0.873756 -0.784956 -1.270356 8 16 0 1.608872 0.139796 -0.469135 9 8 0 1.858496 1.528363 -0.609530 10 6 0 0.128291 0.083820 1.573108 11 1 0 0.684272 0.698870 2.282008 12 6 0 -1.494502 -0.020101 -0.351584 13 6 0 -2.443904 0.460892 -1.169136 14 1 0 -2.806689 1.478061 -1.134233 15 1 0 -2.921933 -0.132106 -1.935638 16 6 0 -0.844892 0.789721 0.714202 17 6 0 -1.160886 2.070965 0.961715 18 1 0 -0.700302 2.655946 1.744611 19 1 0 -1.893611 2.627192 0.395240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.424346 0.000000 3 C 1.446688 1.357137 0.000000 4 H 1.089988 3.387962 2.178949 0.000000 5 H 2.181762 2.139332 1.086849 2.467314 0.000000 6 H 3.423806 1.090525 2.141186 4.297273 2.503209 7 O 3.012620 2.247712 2.621283 3.782412 3.230707 8 S 2.900350 3.142805 3.202707 3.541648 3.945826 9 O 3.955574 4.201694 4.440603 4.599357 5.286343 10 C 1.357903 2.807321 2.435336 2.140252 3.395859 11 H 2.141239 3.894431 3.437085 2.499300 4.307106 12 C 2.870518 1.479695 2.476643 3.958970 3.471770 13 C 4.199799 2.443210 3.661034 5.284324 4.546181 14 H 4.902816 3.454663 4.585305 5.980414 5.530734 15 H 4.850632 2.699223 4.020816 5.908289 4.724376 16 C 2.472245 2.525395 2.882836 3.468053 3.968511 17 C 3.660003 3.782968 4.211053 4.544791 5.293371 18 H 4.026720 4.660831 4.865932 4.729470 5.921459 19 H 4.580920 4.229927 4.909690 5.526549 5.985539 6 7 8 9 10 6 H 0.000000 7 O 2.596407 0.000000 8 S 3.803867 1.427416 0.000000 9 O 4.865167 2.599586 1.417794 0.000000 10 C 3.884806 3.065252 2.523095 3.137551 0.000000 11 H 4.966277 3.854469 2.955713 3.229219 1.090845 12 C 2.196632 2.652883 3.109713 3.702280 2.519662 13 C 2.658362 3.545314 4.125300 4.468031 3.778660 14 H 3.737610 4.322667 4.661597 4.694869 4.229386 15 H 2.463420 3.908462 4.769986 5.231465 4.654223 16 C 3.493778 3.061344 2.800651 3.099381 1.477532 17 C 4.666122 4.156704 3.667193 3.446723 2.446329 18 H 5.613321 4.838128 4.069885 3.655253 2.707732 19 H 4.948055 4.698434 4.381971 4.036743 3.456038 11 12 13 14 15 11 H 0.000000 12 C 3.492819 0.000000 13 C 4.663960 1.342054 0.000000 14 H 4.946176 2.139828 1.080492 0.000000 15 H 5.611041 2.135260 1.080594 1.802268 0.000000 16 C 2.191942 1.487853 2.492375 2.781937 3.490777 17 C 2.651496 2.491709 2.962937 2.730055 4.043447 18 H 2.456824 3.490847 4.043307 3.756597 5.123779 19 H 3.731460 2.779424 2.728178 2.119789 3.755552 16 17 18 19 16 C 0.000000 17 C 1.342647 0.000000 18 H 2.136689 1.080401 0.000000 19 H 2.139590 1.080354 1.801558 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2716670 1.0537204 0.9078120 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.5471294343 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000196 -0.000016 0.000084 Rot= 1.000000 0.000052 0.000013 0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.170044106602E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=7.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.92D-07 Max=3.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=9.16D-08 Max=8.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.89D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.01D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052392 -0.000317645 0.000602684 2 6 -0.005861932 -0.001842961 0.003663971 3 6 -0.000538010 -0.000552466 0.000443271 4 1 0.000153005 -0.000031422 -0.000099351 5 1 0.000135129 -0.000003127 -0.000034319 6 1 -0.000824773 -0.000215228 0.000509853 7 8 0.006976497 0.000710835 -0.004930432 8 16 0.005201769 0.002289588 -0.006101083 9 8 0.001790696 0.001287151 0.000604967 10 6 -0.004143498 -0.000777351 0.003896158 11 1 -0.000479059 -0.000057073 0.000412497 12 6 -0.002091986 -0.000906065 0.001555052 13 6 0.000578472 0.000798425 -0.000461607 14 1 0.000329847 0.000130952 -0.000228828 15 1 -0.000021621 0.000090703 -0.000009984 16 6 -0.001716662 -0.000794566 0.001362067 17 6 0.000255845 0.000110504 -0.000880874 18 1 0.000008722 0.000028414 -0.000080841 19 1 0.000195167 0.000051331 -0.000223202 ------------------------------------------------------------------- Cartesian Forces: Max 0.006976497 RMS 0.002096152 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 = 0.000000516 at pt 34 Maximum DWI gradient std dev = 0.005107329 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 2.13528 # 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 0.175175 -1.273389 1.621361 2 6 0 -1.123454 -1.451087 -0.420517 3 6 0 -0.461792 -2.066369 0.589801 4 1 0 0.768727 -1.799218 2.369098 5 1 0 -0.301172 -3.141441 0.598639 6 1 0 -1.457208 -1.998656 -1.302636 7 8 0 0.890746 -0.783223 -1.282299 8 16 0 1.615217 0.142564 -0.476706 9 8 0 1.862961 1.531587 -0.607990 10 6 0 0.114840 0.081123 1.585595 11 1 0 0.666025 0.696665 2.297843 12 6 0 -1.501350 -0.023109 -0.346218 13 6 0 -2.442061 0.463479 -1.170798 14 1 0 -2.794539 1.484442 -1.143110 15 1 0 -2.922433 -0.128587 -1.936526 16 6 0 -0.850726 0.786978 0.718780 17 6 0 -1.160033 2.071433 0.958831 18 1 0 -0.699660 2.657300 1.741212 19 1 0 -1.886537 2.629601 0.386190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.426371 0.000000 3 C 1.448676 1.355400 0.000000 4 H 1.089913 3.388730 2.179781 0.000000 5 H 2.182312 2.138252 1.087040 2.465922 0.000000 6 H 3.426433 1.090577 2.139334 4.298394 2.501444 7 O 3.030437 2.290352 2.642079 3.792075 3.243422 8 S 2.912135 3.169100 3.214154 3.547628 3.951404 9 O 3.960621 4.224945 4.447973 4.599420 5.289292 10 C 1.356327 2.811677 2.436357 2.139423 3.395890 11 H 2.140018 3.899302 3.438567 2.499011 4.307415 12 C 2.871464 1.479003 2.476232 3.959893 3.472345 13 C 4.202712 2.442788 3.663510 5.287705 4.550798 14 H 4.905827 3.454273 4.588350 5.984555 5.536187 15 H 4.854308 2.698818 4.023938 5.912197 4.730260 16 C 2.472294 2.526126 2.882619 3.469090 3.968490 17 C 3.661907 3.783132 4.212498 4.548727 5.295417 18 H 4.028650 4.661708 4.867790 4.734021 5.923653 19 H 4.583627 4.229076 4.911567 5.531437 5.988609 6 7 8 9 10 6 H 0.000000 7 O 2.643970 0.000000 8 S 3.834941 1.425103 0.000000 9 O 4.895781 2.599662 1.417038 0.000000 10 C 3.890848 3.094179 2.551077 3.157782 0.000000 11 H 4.973562 3.880462 2.984312 3.251709 1.090868 12 C 2.195329 2.678833 3.123694 3.715400 2.520880 13 C 2.655076 3.560099 4.128711 4.471111 3.779107 14 H 3.734418 4.329319 4.657325 4.688378 4.228431 15 H 2.458833 3.923887 4.774396 5.236524 4.655571 16 C 3.494810 3.082624 2.815196 3.111086 1.477131 17 C 4.665637 4.168623 3.671963 3.447442 2.445295 18 H 5.613984 4.848527 4.074520 3.654176 2.706347 19 H 4.945424 4.705797 4.380893 4.031472 3.455260 11 12 13 14 15 11 H 0.000000 12 C 3.493801 0.000000 13 C 4.663266 1.342251 0.000000 14 H 4.943305 2.140113 1.080451 0.000000 15 H 5.611413 2.135341 1.080573 1.802146 0.000000 16 C 2.191377 1.487875 2.491487 2.780558 3.490112 17 C 2.649043 2.491336 2.960479 2.726596 4.040945 18 H 2.453370 3.490654 4.040869 3.752790 5.121294 19 H 3.729106 2.778787 2.724868 2.115329 3.751758 16 17 18 19 16 C 0.000000 17 C 1.342804 0.000000 18 H 2.136889 1.080418 0.000000 19 H 2.139809 1.080406 1.801536 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2678623 1.0462744 0.9029559 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0676433729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000203 -0.000014 0.000085 Rot= 1.000000 0.000057 0.000019 0.000068 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.474697632114E-03 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.16D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.72D-06 Max=6.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=3.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.88D-08 Max=8.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.82D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=2.89D-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 0.000000286 -0.000339161 0.000557330 2 6 -0.005298219 -0.001641527 0.003437992 3 6 -0.000532848 -0.000517090 0.000483848 4 1 0.000131973 -0.000026488 -0.000083014 5 1 0.000103986 -0.000006923 -0.000024990 6 1 -0.000764045 -0.000192370 0.000500336 7 8 0.006495905 0.000586381 -0.004653515 8 16 0.004957088 0.002221103 -0.005867928 9 8 0.001755260 0.001250144 0.000622939 10 6 -0.003844228 -0.000785589 0.003526081 11 1 -0.000461168 -0.000064041 0.000387671 12 6 -0.002121572 -0.000854710 0.001572716 13 6 0.000586321 0.000744952 -0.000461097 14 1 0.000314614 0.000116028 -0.000213083 15 1 -0.000003263 0.000091376 -0.000025549 16 6 -0.001781228 -0.000769881 0.001411531 17 6 0.000253085 0.000109555 -0.000866560 18 1 0.000019883 0.000033483 -0.000090549 19 1 0.000188169 0.000044756 -0.000214159 ------------------------------------------------------------------- Cartesian Forces: Max 0.006495905 RMS 0.001972296 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 = 0.000000257 at pt 34 Maximum DWI gradient std dev = 0.004733602 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 2.44039 # 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 0.175175 -1.274468 1.623424 2 6 0 -1.141576 -1.456615 -0.408484 3 6 0 -0.463792 -2.068227 0.591436 4 1 0 0.774365 -1.800737 2.366237 5 1 0 -0.297042 -3.142552 0.597875 6 1 0 -1.488668 -2.007188 -1.283630 7 8 0 0.907644 -0.781681 -1.294342 8 16 0 1.621669 0.145431 -0.484452 9 8 0 1.867614 1.534908 -0.606314 10 6 0 0.101535 0.078303 1.597648 11 1 0 0.647443 0.694141 2.313724 12 6 0 -1.508693 -0.026146 -0.340462 13 6 0 -2.440094 0.466016 -1.172561 14 1 0 -2.782285 1.490610 -1.151939 15 1 0 -2.922246 -0.124878 -1.938039 16 6 0 -0.857095 0.784133 0.723787 17 6 0 -1.159139 2.071931 0.955850 18 1 0 -0.698538 2.658918 1.737272 19 1 0 -1.879351 2.631925 0.376989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.428099 0.000000 3 C 1.450288 1.353994 0.000000 4 H 1.089843 3.389444 2.180483 0.000000 5 H 2.182769 2.137377 1.087208 2.464850 0.000000 6 H 3.428734 1.090635 2.137748 4.299473 2.499817 7 O 3.048395 2.332292 2.663118 3.802115 3.256605 8 S 2.924311 3.194972 3.225982 3.554141 3.957741 9 O 3.965939 4.247773 4.455630 4.599758 5.292867 10 C 1.355019 2.815291 2.437139 2.138742 3.395926 11 H 2.138918 3.903429 3.439738 2.498655 4.307714 12 C 2.872380 1.478392 2.475954 3.960776 3.472832 13 C 4.205526 2.442636 3.666039 5.290936 4.555094 14 H 4.908653 3.454097 4.591306 5.988346 5.541162 15 H 4.857942 2.698860 4.027263 5.916099 4.735917 16 C 2.472401 2.526642 2.882389 3.469994 3.968422 17 C 3.663937 3.783167 4.213931 4.552492 5.297376 18 H 4.030864 4.662420 4.869697 4.738519 5.925916 19 H 4.586348 4.228172 4.913373 5.536046 5.991417 6 7 8 9 10 6 H 0.000000 7 O 2.691523 0.000000 8 S 3.866090 1.423127 0.000000 9 O 4.926442 2.600289 1.416328 0.000000 10 C 3.896124 3.122978 2.578847 3.177764 0.000000 11 H 4.980070 3.906904 3.013302 3.274497 1.090888 12 C 2.194195 2.705440 3.138365 3.729211 2.521906 13 C 2.652223 3.574763 4.132092 4.474317 3.779452 14 H 3.731673 4.335800 4.652941 4.682012 4.227441 15 H 2.454891 3.938756 4.778404 5.241292 4.656782 16 C 3.495724 3.104662 2.830557 3.123599 1.476753 17 C 4.665091 4.180677 3.676788 3.448186 2.444536 18 H 5.614508 4.858830 4.078852 3.652524 2.705400 19 H 4.942839 4.713109 4.379712 4.026174 3.454693 11 12 13 14 15 11 H 0.000000 12 C 3.494630 0.000000 13 C 4.662521 1.342431 0.000000 14 H 4.940468 2.140346 1.080423 0.000000 15 H 5.611681 2.135447 1.080548 1.802039 0.000000 16 C 2.190806 1.487871 2.490626 2.779175 3.489480 17 C 2.646860 2.490891 2.958030 2.723107 4.038454 18 H 2.450370 3.490401 4.038436 3.748931 5.118819 19 H 3.727015 2.778033 2.721525 2.110808 3.747926 16 17 18 19 16 C 0.000000 17 C 1.342947 0.000000 18 H 2.137080 1.080429 0.000000 19 H 2.140003 1.080453 1.801504 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2641297 1.0387794 0.8980124 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5878423004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000204 -0.000014 0.000085 Rot= 1.000000 0.000061 0.000024 0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.669200121877E-03 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.50D-06 Max=6.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.66D-07 Max=3.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.63D-08 Max=7.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.75D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.64D-09 Max=2.86D-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 -0.000057185 -0.000339106 0.000514054 2 6 -0.004773501 -0.001458694 0.003196660 3 6 -0.000546389 -0.000477505 0.000508569 4 1 0.000112359 -0.000021827 -0.000070138 5 1 0.000077210 -0.000008985 -0.000016749 6 1 -0.000696306 -0.000169204 0.000480106 7 8 0.006022236 0.000499272 -0.004354812 8 16 0.004675610 0.002124246 -0.005573618 9 8 0.001692580 0.001187482 0.000622259 10 6 -0.003526614 -0.000771170 0.003166232 11 1 -0.000433646 -0.000067982 0.000356993 12 6 -0.002096337 -0.000793902 0.001548440 13 6 0.000579954 0.000665636 -0.000444314 14 1 0.000294011 0.000099090 -0.000195027 15 1 0.000012621 0.000087137 -0.000036746 16 6 -0.001788864 -0.000725824 0.001415446 17 6 0.000245971 0.000098455 -0.000822378 18 1 0.000029154 0.000035478 -0.000095447 19 1 0.000177136 0.000037402 -0.000199531 ------------------------------------------------------------------- Cartesian Forces: Max 0.006022236 RMS 0.001840724 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 = 0.000000100 at pt 33 Maximum DWI gradient std dev = 0.004683476 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 2.74550 # 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 0.174931 -1.275667 1.625467 2 6 0 -1.159195 -1.461873 -0.396473 3 6 0 -0.465992 -2.070085 0.593345 4 1 0 0.779532 -1.802135 2.363643 5 1 0 -0.293770 -3.143708 0.597412 6 1 0 -1.519692 -2.015498 -1.264317 7 8 0 0.924527 -0.780249 -1.306496 8 16 0 1.628224 0.148381 -0.492345 9 8 0 1.872427 1.538292 -0.604530 10 6 0 0.088410 0.075390 1.609286 11 1 0 0.628775 0.691350 2.329475 12 6 0 -1.516437 -0.029194 -0.334390 13 6 0 -2.438034 0.468422 -1.174384 14 1 0 -2.770062 1.496452 -1.160662 15 1 0 -2.921416 -0.121145 -1.940073 16 6 0 -0.863900 0.781233 0.729140 17 6 0 -1.158217 2.072427 0.952851 18 1 0 -0.696962 2.660712 1.732919 19 1 0 -1.872154 2.634123 0.367819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.429569 0.000000 3 C 1.451605 1.352846 0.000000 4 H 1.089777 3.390086 2.181074 0.000000 5 H 2.183152 2.136665 1.087356 2.464014 0.000000 6 H 3.430736 1.090693 2.136392 4.300470 2.498354 7 O 3.066552 2.373742 2.684514 3.812505 3.270328 8 S 2.936853 3.220530 3.238218 3.561104 3.964780 9 O 3.971491 4.270246 4.463573 4.600317 5.296998 10 C 1.353922 2.818291 2.437737 2.138178 3.395959 11 H 2.137933 3.906916 3.440666 2.498272 4.307992 12 C 2.873231 1.477852 2.475755 3.961587 3.473235 13 C 4.208159 2.442665 3.668492 5.293939 4.559014 14 H 4.911226 3.454064 4.594068 5.991745 5.545622 15 H 4.861416 2.699199 4.030593 5.919858 4.741228 16 C 2.472531 2.527000 2.882149 3.470772 3.968320 17 C 3.665983 3.783114 4.215308 4.556033 5.299214 18 H 4.033215 4.663011 4.871592 4.742873 5.928172 19 H 4.588975 4.227249 4.915051 5.540319 5.993942 6 7 8 9 10 6 H 0.000000 7 O 2.738946 0.000000 8 S 3.897139 1.421403 0.000000 9 O 4.956935 2.601327 1.415652 0.000000 10 C 3.900692 3.151666 2.606378 3.197464 0.000000 11 H 4.985807 3.933619 3.042430 3.297327 1.090904 12 C 2.193212 2.732651 3.153629 3.743579 2.522765 13 C 2.649773 3.589353 4.135464 4.477659 3.779710 14 H 3.729337 4.342191 4.648533 4.675867 4.226451 15 H 2.451541 3.953115 4.782027 5.245792 4.657856 16 C 3.496518 3.127381 2.846614 3.136765 1.476403 17 C 4.664507 4.192879 3.681684 3.448991 2.444001 18 H 5.614912 4.869034 4.082903 3.650378 2.704807 19 H 4.940351 4.720455 4.378521 4.020970 3.454297 11 12 13 14 15 11 H 0.000000 12 C 3.495323 0.000000 13 C 4.661763 1.342592 0.000000 14 H 4.937745 2.140536 1.080405 0.000000 15 H 5.611866 2.135566 1.080521 1.801946 0.000000 16 C 2.190257 1.487848 2.489810 2.777830 3.488890 17 C 2.644958 2.490406 2.955654 2.719693 4.036042 18 H 2.447824 3.490114 4.036072 3.745137 5.116424 19 H 3.725199 2.777209 2.718248 2.106368 3.744171 16 17 18 19 16 C 0.000000 17 C 1.343075 0.000000 18 H 2.137260 1.080435 0.000000 19 H 2.140170 1.080496 1.801466 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604973 1.0312307 0.8929927 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1086240158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000203 -0.000017 0.000085 Rot= 1.000000 0.000063 0.000028 0.000074 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.172906607889E-02 A.U. after 14 cycles NFock= 13 Conv=0.62D-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=1.43D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.01D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.29D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.45D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.41D-08 Max=7.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.69D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=2.86D-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 -0.000118393 -0.000324778 0.000475469 2 6 -0.004296293 -0.001295265 0.002952312 3 6 -0.000574816 -0.000436498 0.000524140 4 1 0.000093925 -0.000017641 -0.000059557 5 1 0.000053724 -0.000009993 -0.000009015 6 1 -0.000627679 -0.000147284 0.000453206 7 8 0.005575001 0.000441742 -0.004059436 8 16 0.004384893 0.002009626 -0.005241282 9 8 0.001611661 0.001110994 0.000605740 10 6 -0.003207349 -0.000739535 0.002826371 11 1 -0.000400500 -0.000069308 0.000323733 12 6 -0.002029919 -0.000728431 0.001492312 13 6 0.000559050 0.000570738 -0.000414628 14 1 0.000270517 0.000081613 -0.000176460 15 1 0.000024727 0.000079169 -0.000043209 16 6 -0.001751253 -0.000669623 0.001382547 17 6 0.000233275 0.000079710 -0.000755213 18 1 0.000035848 0.000034643 -0.000095725 19 1 0.000163579 0.000030119 -0.000181307 ------------------------------------------------------------------- Cartesian Forces: Max 0.005575001 RMS 0.001708343 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 = 0.000000007 at pt 19 Maximum DWI gradient std dev = 0.004814270 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.05061 # 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 0.174391 -1.276939 1.627512 2 6 0 -1.176399 -1.466903 -0.384492 3 6 0 -0.468490 -2.071933 0.595525 4 1 0 0.784202 -1.803423 2.361287 5 1 0 -0.291361 -3.144897 0.597285 6 1 0 -1.550145 -2.023552 -1.244832 7 8 0 0.941475 -0.778863 -1.318793 8 16 0 1.634889 0.151401 -0.500359 9 8 0 1.877375 1.541715 -0.602666 10 6 0 0.075500 0.072419 1.620520 11 1 0 0.610228 0.688345 2.344950 12 6 0 -1.524494 -0.032233 -0.328072 13 6 0 -2.435925 0.470626 -1.176226 14 1 0 -2.757981 1.501880 -1.169242 15 1 0 -2.920036 -0.117543 -1.942492 16 6 0 -0.871044 0.778316 0.734754 17 6 0 -1.157287 2.072890 0.949916 18 1 0 -0.694990 2.662581 1.728306 19 1 0 -1.865038 2.636168 0.358845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.430819 0.000000 3 C 1.452690 1.351899 0.000000 4 H 1.089715 3.390650 2.181570 0.000000 5 H 2.183474 2.136081 1.087487 2.463349 0.000000 6 H 3.432466 1.090747 2.135236 4.301363 2.497068 7 O 3.084998 2.414893 2.706408 3.823277 3.284715 8 S 2.949754 3.245871 3.250905 3.568477 3.972511 9 O 3.977268 4.292426 4.471823 4.601086 5.301663 10 C 1.352995 2.820786 2.438193 2.137704 3.395985 11 H 2.137057 3.909857 3.441403 2.497888 4.308241 12 C 2.873990 1.477373 2.475592 3.962303 3.473555 13 C 4.210545 2.442799 3.670765 5.296652 4.562511 14 H 4.913500 3.454114 4.596555 5.994725 5.549538 15 H 4.864628 2.699704 4.033763 5.923350 4.746079 16 C 2.472656 2.527244 2.881901 3.471430 3.968190 17 C 3.667951 3.783007 4.216586 4.559293 5.300894 18 H 4.035567 4.663508 4.873410 4.746985 5.930339 19 H 4.591426 4.226341 4.916561 5.544205 5.996167 6 7 8 9 10 6 H 0.000000 7 O 2.786197 0.000000 8 S 3.927990 1.419877 0.000000 9 O 4.987124 2.602659 1.415005 0.000000 10 C 3.904620 3.180276 2.633640 3.216852 0.000000 11 H 4.990805 3.960484 3.071485 3.319991 1.090916 12 C 2.192364 2.760433 3.169402 3.758381 2.523478 13 C 2.647685 3.603940 4.138869 4.481157 3.779896 14 H 3.727365 4.348578 4.644191 4.670024 4.225487 15 H 2.448714 3.967065 4.785334 5.250088 4.658795 16 C 3.497200 3.150728 2.863254 3.150440 1.476081 17 C 4.663914 4.205275 3.686688 3.449904 2.443636 18 H 5.615219 4.879177 4.086724 3.647854 2.704480 19 H 4.938008 4.727940 4.377418 4.015966 3.454029 11 12 13 14 15 11 H 0.000000 12 C 3.495900 0.000000 13 C 4.661023 1.342736 0.000000 14 H 4.935202 2.140691 1.080395 0.000000 15 H 5.611985 2.135688 1.080495 1.801862 0.000000 16 C 2.189747 1.487813 2.489051 2.776559 3.488349 17 C 2.643331 2.489907 2.953413 2.716451 4.033770 18 H 2.445701 3.489813 4.033836 3.741517 5.114165 19 H 3.723649 2.776362 2.715129 2.102143 3.740601 16 17 18 19 16 C 0.000000 17 C 1.343187 0.000000 18 H 2.137427 1.080438 0.000000 19 H 2.140314 1.080535 1.801426 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2569859 1.0236160 0.8879008 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6302035803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000202 -0.000023 0.000087 Rot= 1.000000 0.000065 0.000030 0.000075 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.270604910014E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-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=1.43D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.90D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.41D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.22D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.63D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.30D-09 Max=2.86D-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 -0.000181528 -0.000302612 0.000443368 2 6 -0.003865913 -0.001149527 0.002712101 3 6 -0.000613775 -0.000396510 0.000535687 4 1 0.000076464 -0.000014076 -0.000050334 5 1 0.000032651 -0.000010508 -0.000001363 6 1 -0.000561575 -0.000127276 0.000422582 7 8 0.005162672 0.000406800 -0.003780028 8 16 0.004101119 0.001884511 -0.004889074 9 8 0.001519368 0.001028514 0.000576584 10 6 -0.002896171 -0.000695774 0.002509935 11 1 -0.000364497 -0.000068469 0.000289917 12 6 -0.001934038 -0.000661609 0.001413204 13 6 0.000524304 0.000469333 -0.000375285 14 1 0.000245779 0.000064609 -0.000158332 15 1 0.000032600 0.000068796 -0.000045342 16 6 -0.001679755 -0.000607229 0.001321561 17 6 0.000214030 0.000056070 -0.000672062 18 1 0.000039740 0.000031570 -0.000092034 19 1 0.000148526 0.000023385 -0.000161086 ------------------------------------------------------------------- Cartesian Forces: Max 0.005162672 RMS 0.001579268 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 = 0.000000048 at pt 70 Maximum DWI gradient std dev = 0.005027059 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 3.35573 # 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 0.173502 -1.278250 1.629590 2 6 0 -1.193260 -1.471734 -0.372551 3 6 0 -0.471379 -2.073769 0.597990 4 1 0 0.788323 -1.804614 2.359171 5 1 0 -0.289867 -3.146120 0.597558 6 1 0 -1.579944 -2.031333 -1.225287 7 8 0 0.958566 -0.777463 -1.331277 8 16 0 1.641679 0.154478 -0.508466 9 8 0 1.882437 1.545162 -0.600752 10 6 0 0.062839 0.069421 1.631350 11 1 0 0.591982 0.685178 2.360023 12 6 0 -1.532785 -0.035245 -0.321581 13 6 0 -2.433823 0.472571 -1.178044 14 1 0 -2.746144 1.506832 -1.177653 15 1 0 -2.918236 -0.114210 -1.945146 16 6 0 -0.878435 0.775416 0.740547 17 6 0 -1.156384 2.073292 0.947121 18 1 0 -0.692706 2.664430 1.723592 19 1 0 -1.858092 2.638042 0.350217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.431880 0.000000 3 C 1.453589 1.351113 0.000000 4 H 1.089658 3.391133 2.181983 0.000000 5 H 2.183744 2.135602 1.087604 2.462805 0.000000 6 H 3.433952 1.090795 2.134258 4.302142 2.495959 7 O 3.103844 2.455916 2.728960 3.834505 3.299927 8 S 2.963028 3.271073 3.264099 3.576256 3.980968 9 O 3.983282 4.314353 4.480411 4.602090 5.306879 10 C 1.352208 2.822864 2.438541 2.137302 3.396002 11 H 2.136284 3.912329 3.441989 2.497523 4.308455 12 C 2.874638 1.476949 2.475434 3.962908 3.473788 13 C 4.212639 2.442978 3.672783 5.299028 4.565549 14 H 4.915447 3.454200 4.598714 5.997271 5.552894 15 H 4.867501 2.700272 4.036647 5.926482 4.750383 16 C 2.472753 2.527407 2.881643 3.471971 3.968034 17 C 3.669767 3.782870 4.217729 4.562228 5.302387 18 H 4.037805 4.663928 4.875089 4.750764 5.932345 19 H 4.593638 4.225477 4.917878 5.547667 5.998086 6 7 8 9 10 6 H 0.000000 7 O 2.833277 0.000000 8 S 3.958593 1.418512 0.000000 9 O 5.016915 2.604187 1.414384 0.000000 10 C 3.907976 3.208846 2.660598 3.235896 0.000000 11 H 4.995112 3.987405 3.100281 3.342309 1.090923 12 C 2.191638 2.788764 3.185615 3.773508 2.524066 13 C 2.645917 3.618615 4.142371 4.484843 3.780019 14 H 3.725709 4.355053 4.640007 4.664551 4.224575 15 H 2.446340 3.980745 4.788430 5.254271 4.659597 16 C 3.497779 3.174659 2.880377 3.164491 1.475789 17 C 4.663336 4.217928 3.691848 3.450979 2.443394 18 H 5.615449 4.889330 4.090391 3.645091 2.704335 19 H 4.935853 4.735680 4.376509 4.011269 3.453852 11 12 13 14 15 11 H 0.000000 12 C 3.496376 0.000000 13 C 4.660324 1.342861 0.000000 14 H 4.932884 2.140818 1.080389 0.000000 15 H 5.612052 2.135807 1.080469 1.801788 0.000000 16 C 2.189285 1.487771 2.488361 2.775392 3.487860 17 C 2.641957 2.489420 2.951353 2.713462 4.031686 18 H 2.443952 3.489514 4.031777 3.738162 5.112089 19 H 3.722346 2.775536 2.712252 2.098251 3.737310 16 17 18 19 16 C 0.000000 17 C 1.343284 0.000000 18 H 2.137579 1.080439 0.000000 19 H 2.140436 1.080570 1.801383 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2536096 1.0159190 0.8827357 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1523449403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000204 -0.000031 0.000092 Rot= 1.000000 0.000067 0.000031 0.000075 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360326479665E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-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=1.44D-02 Max=1.71D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=7.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.91D-06 Max=6.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.37D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.05D-08 Max=7.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.58D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=2.84D-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 -0.000244729 -0.000277661 0.000418713 2 6 -0.003478088 -0.001019125 0.002480019 3 6 -0.000659034 -0.000359501 0.000546597 4 1 0.000059897 -0.000011238 -0.000041813 5 1 0.000013443 -0.000010939 0.000006414 6 1 -0.000499657 -0.000109365 0.000390196 7 8 0.004787237 0.000388479 -0.003521474 8 16 0.003832911 0.001754085 -0.004531187 9 8 0.001420966 0.000945031 0.000538048 10 6 -0.002598607 -0.000644205 0.002217531 11 1 -0.000327476 -0.000065882 0.000256767 12 6 -0.001818363 -0.000595790 0.001318738 13 6 0.000477392 0.000368769 -0.000329254 14 1 0.000220828 0.000048767 -0.000141041 15 1 0.000036397 0.000057260 -0.000043974 16 6 -0.001584498 -0.000543243 0.001240586 17 6 0.000187806 0.000030133 -0.000579473 18 1 0.000040938 0.000027007 -0.000085271 19 1 0.000132636 0.000017418 -0.000140120 ------------------------------------------------------------------- Cartesian Forces: Max 0.004787237 RMS 0.001455951 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 = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005258378 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 3.66084 # 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 0.172209 -1.279579 1.631737 2 6 0 -1.209821 -1.476388 -0.360665 3 6 0 -0.474748 -2.075595 0.600767 4 1 0 0.791826 -1.805726 2.357326 5 1 0 -0.289365 -3.147387 0.598313 6 1 0 -1.609025 -2.038829 -1.205779 7 8 0 0.975877 -0.776000 -1.343996 8 16 0 1.648614 0.157598 -0.516644 9 8 0 1.887590 1.548620 -0.598818 10 6 0 0.050468 0.066424 1.641765 11 1 0 0.574202 0.681902 2.374575 12 6 0 -1.541236 -0.038215 -0.314982 13 6 0 -2.431790 0.474214 -1.179792 14 1 0 -2.734645 1.511265 -1.185860 15 1 0 -2.916169 -0.111254 -1.947883 16 6 0 -0.885987 0.772559 0.746442 17 6 0 -1.155548 2.073606 0.944539 18 1 0 -0.690214 2.666169 1.718929 19 1 0 -1.851411 2.639734 0.342068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.432777 0.000000 3 C 1.454336 1.350456 0.000000 4 H 1.089603 3.391538 2.182324 0.000000 5 H 2.183969 2.135208 1.087709 2.462348 0.000000 6 H 3.435222 1.090835 2.133434 4.302806 2.495025 7 O 3.123213 2.496950 2.752338 3.846296 3.316154 8 S 2.976708 3.296193 3.277869 3.584470 3.990214 9 O 3.989564 4.336052 4.489385 4.603381 5.312695 10 C 1.351535 2.824593 2.438806 2.136957 3.396007 11 H 2.135606 3.914395 3.442452 2.497188 4.308631 12 C 2.875168 1.476572 2.475259 3.963395 3.473937 13 C 4.214415 2.443159 3.674497 5.301041 4.568111 14 H 4.917059 3.454288 4.600515 5.999383 5.555691 15 H 4.869983 2.700828 4.039157 5.929189 4.754084 16 C 2.472811 2.527512 2.881374 3.472399 3.967855 17 C 3.671380 3.782718 4.218712 4.564805 5.303669 18 H 4.039840 4.664277 4.876580 4.754139 5.934129 19 H 4.595574 4.224681 4.918989 5.550683 5.999701 6 7 8 9 10 6 H 0.000000 7 O 2.880201 0.000000 8 S 3.988911 1.417283 0.000000 9 O 5.046237 2.605833 1.413791 0.000000 10 C 3.910820 3.237411 2.687212 3.254556 0.000000 11 H 4.998778 4.014298 3.128642 3.364112 1.090926 12 C 2.191021 2.817632 3.202211 3.788859 2.524545 13 C 2.644430 3.633482 4.146047 4.488755 3.780090 14 H 3.724324 4.361715 4.636079 4.659514 4.223729 15 H 2.444359 3.994319 4.791448 5.258446 4.660266 16 C 3.498264 3.199141 2.897890 3.178793 1.475526 17 C 4.662792 4.230912 3.697225 3.452282 2.443231 18 H 5.615616 4.899581 4.094000 3.642244 2.704300 19 H 4.933917 4.743796 4.375907 4.006984 3.453734 11 12 13 14 15 11 H 0.000000 12 C 3.496764 0.000000 13 C 4.659682 1.342969 0.000000 14 H 4.930822 2.140921 1.080385 0.000000 15 H 5.612078 2.135917 1.080445 1.801721 0.000000 16 C 2.188878 1.487725 2.487748 2.774349 3.487427 17 C 2.640810 2.488963 2.949513 2.710788 4.029827 18 H 2.442526 3.489230 4.029930 3.735144 5.110232 19 H 3.721261 2.774767 2.709681 2.094781 3.734370 16 17 18 19 16 C 0.000000 17 C 1.343365 0.000000 18 H 2.137714 1.080438 0.000000 19 H 2.140538 1.080600 1.801339 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2503773 1.0081226 0.8774922 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6745543187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000210 -0.000042 0.000101 Rot= 1.000000 0.000068 0.000031 0.000074 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.442498480282E-02 A.U. after 14 cycles NFock= 13 Conv=0.45D-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=1.44D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.81D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.73D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.29D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.89D-08 Max=7.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.53D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000306200 -0.000253540 0.000401639 2 6 -0.003127698 -0.000901815 0.002258130 3 6 -0.000706658 -0.000326838 0.000558666 4 1 0.000044265 -0.000009178 -0.000033612 5 1 -0.000004147 -0.000011538 0.000014364 6 1 -0.000442587 -0.000093510 0.000357273 7 8 0.004446928 0.000381780 -0.003284127 8 16 0.003584060 0.001622204 -0.004178489 9 8 0.001320515 0.000863595 0.000493191 10 6 -0.002317757 -0.000588268 0.001948735 11 1 -0.000290654 -0.000061918 0.000225026 12 6 -0.001690637 -0.000532685 0.001215340 13 6 0.000420739 0.000274499 -0.000279187 14 1 0.000196299 0.000034540 -0.000124688 15 1 0.000036663 0.000045599 -0.000040071 16 6 -0.001474057 -0.000481019 0.001146774 17 6 0.000154823 0.000004127 -0.000483196 18 1 0.000039764 0.000021683 -0.000076406 19 1 0.000116340 0.000012282 -0.000119362 ------------------------------------------------------------------- Cartesian Forces: Max 0.004446928 RMS 0.001339817 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005465515 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.96595 # 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 0.170456 -1.280920 1.633997 2 6 0 -1.226106 -1.480875 -0.348858 3 6 0 -0.478681 -2.077420 0.603893 4 1 0 0.794632 -1.806780 2.355801 5 1 0 -0.289951 -3.148717 0.599642 6 1 0 -1.637325 -2.046030 -1.186406 7 8 0 0.993474 -0.774428 -1.356993 8 16 0 1.655717 0.160748 -0.524871 9 8 0 1.892818 1.552081 -0.596893 10 6 0 0.038429 0.063455 1.651747 11 1 0 0.557044 0.678568 2.388488 12 6 0 -1.549777 -0.041128 -0.308339 13 6 0 -2.429892 0.475529 -1.181423 14 1 0 -2.723580 1.515153 -1.193823 15 1 0 -2.913994 -0.108751 -1.950564 16 6 0 -0.893624 0.769767 0.752366 17 6 0 -1.154834 2.073809 0.942234 18 1 0 -0.687633 2.667728 1.714458 19 1 0 -1.845096 2.641230 0.334514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.433532 0.000000 3 C 1.454959 1.349905 0.000000 4 H 1.089553 3.391869 2.182602 0.000000 5 H 2.184155 2.134885 1.087803 2.461952 0.000000 6 H 3.436297 1.090866 2.132748 4.303357 2.494254 7 O 3.143233 2.538097 2.776707 3.858773 3.333594 8 S 2.990838 3.321266 3.292287 3.593175 4.000338 9 O 3.996160 4.357526 4.498797 4.605037 5.319180 10 C 1.350958 2.826026 2.439005 2.136659 3.395998 11 H 2.135017 3.916105 3.442815 2.496892 4.308768 12 C 2.875579 1.476238 2.475056 3.963764 3.474004 13 C 4.215865 2.443314 3.675885 5.302683 4.570197 14 H 4.918337 3.454357 4.601949 6.001074 5.557945 15 H 4.872052 2.701325 4.041245 5.931441 4.757158 16 C 2.472823 2.527574 2.881093 3.472723 3.967652 17 C 3.672756 3.782562 4.219521 4.567008 5.304731 18 H 4.041609 4.664561 4.877852 4.757063 5.935654 19 H 4.597213 4.223967 4.919889 5.553247 6.001021 6 7 8 9 10 6 H 0.000000 7 O 2.926973 0.000000 8 S 4.018908 1.416173 0.000000 9 O 5.075021 2.607531 1.413228 0.000000 10 C 3.913207 3.265987 2.713439 3.272789 0.000000 11 H 5.001855 4.041076 3.156402 3.385235 1.090923 12 C 2.190502 2.847021 3.219135 3.804345 2.524931 13 C 2.643189 3.648650 4.149982 4.492935 3.780115 14 H 3.723175 4.368672 4.632510 4.654978 4.222960 15 H 2.442718 4.007962 4.794527 5.262721 4.660805 16 C 3.498663 3.224138 2.915711 3.193238 1.475292 17 C 4.662294 4.244305 3.702890 3.453881 2.443115 18 H 5.615732 4.910027 4.097661 3.639469 2.704318 19 H 4.932218 4.752409 4.375731 4.003219 3.453649 11 12 13 14 15 11 H 0.000000 12 C 3.497075 0.000000 13 C 4.659107 1.343061 0.000000 14 H 4.929028 2.141006 1.080382 0.000000 15 H 5.612072 2.136015 1.080423 1.801661 0.000000 16 C 2.188527 1.487677 2.487215 2.773444 3.487050 17 C 2.639863 2.488548 2.947913 2.708468 4.028212 18 H 2.441371 3.488968 4.028316 3.732506 5.108611 19 H 3.720367 2.774080 2.707456 2.091793 3.731825 16 17 18 19 16 C 0.000000 17 C 1.343431 0.000000 18 H 2.137828 1.080438 0.000000 19 H 2.140625 1.080625 1.801296 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2472933 1.0002115 0.8721633 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1962471930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000220 -0.000054 0.000114 Rot= 1.000000 0.000068 0.000030 0.000073 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517613999472E-02 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-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=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.21D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.74D-08 Max=7.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.48D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.87D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000364253 -0.000232480 0.000391593 2 6 -0.002809990 -0.000795844 0.002047429 3 6 -0.000753101 -0.000299226 0.000572352 4 1 0.000029675 -0.000007893 -0.000025562 5 1 -0.000020167 -0.000012412 0.000022369 6 1 -0.000390504 -0.000079586 0.000324553 7 8 0.004137951 0.000382589 -0.003065883 8 16 0.003355365 0.001491797 -0.003839061 9 8 0.001221125 0.000785971 0.000444734 10 6 -0.002055401 -0.000530621 0.001702939 11 1 -0.000254871 -0.000056915 0.000195172 12 6 -0.001556922 -0.000473499 0.001108261 13 6 0.000357212 0.000190156 -0.000227419 14 1 0.000172595 0.000022208 -0.000109270 15 1 0.000034135 0.000034591 -0.000034557 16 6 -0.001355416 -0.000422811 0.001046179 17 6 0.000115958 -0.000020199 -0.000387961 18 1 0.000036649 0.000016218 -0.000066348 19 1 0.000099959 0.000007956 -0.000099520 ------------------------------------------------------------------- Cartesian Forces: Max 0.004137951 RMS 0.001231610 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 = 0.000000093 at pt 69 Maximum DWI gradient std dev = 0.005616745 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 4.27106 # 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 0.168194 -1.282272 1.636416 2 6 0 -1.242114 -1.485201 -0.337160 3 6 0 -0.483250 -2.079257 0.607409 4 1 0 0.796656 -1.807805 2.354659 5 1 0 -0.291722 -3.150136 0.601644 6 1 0 -1.664776 -2.052922 -1.167272 7 8 0 1.011408 -0.772712 -1.370302 8 16 0 1.663010 0.163916 -0.533132 9 8 0 1.898105 1.555538 -0.595006 10 6 0 0.026768 0.060534 1.661271 11 1 0 0.540661 0.675230 2.401650 12 6 0 -1.558346 -0.043971 -0.301712 13 6 0 -2.428199 0.476501 -1.182894 14 1 0 -2.713045 1.518488 -1.201484 15 1 0 -2.911870 -0.106744 -1.953063 16 6 0 -0.901271 0.767057 0.758254 17 6 0 -1.154299 2.073885 0.940258 18 1 0 -0.685087 2.669053 1.710298 19 1 0 -1.839256 2.642518 0.327654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.434164 0.000000 3 C 1.455479 1.349440 0.000000 4 H 1.089505 3.392131 2.182825 0.000000 5 H 2.184306 2.134621 1.087887 2.461602 0.000000 6 H 3.437201 1.090887 2.132180 4.303804 2.493636 7 O 3.164019 2.579416 2.802214 3.872063 3.352441 8 S 3.005474 3.346302 3.307429 3.602442 4.011437 9 O 4.003125 4.378762 4.508701 4.607146 5.326413 10 C 1.350462 2.827205 2.439149 2.136400 3.395975 11 H 2.134509 3.917503 3.443093 2.496639 4.308864 12 C 2.875878 1.475942 2.474818 3.964020 3.473996 13 C 4.216995 2.443427 3.676943 5.303963 4.571827 14 H 4.919296 3.454395 4.603026 6.002365 5.559687 15 H 4.873708 2.701735 4.042898 5.933233 4.759615 16 C 2.472787 2.527603 2.880799 3.472950 3.967427 17 C 3.673883 3.782407 4.220152 4.568837 5.305571 18 H 4.043083 4.664782 4.878888 4.759519 5.936902 19 H 4.598553 4.223343 4.920587 5.555372 6.002064 6 7 8 9 10 6 H 0.000000 7 O 2.973571 0.000000 8 S 4.048539 1.415171 0.000000 9 O 5.103195 2.609226 1.412696 0.000000 10 C 3.915185 3.294579 2.739229 3.290551 0.000000 11 H 5.004395 4.067648 3.183402 3.405517 1.090916 12 C 2.190070 2.876906 3.236341 3.819883 2.525235 13 C 2.642166 3.664226 4.154261 4.497425 3.780100 14 H 3.722232 4.376032 4.629408 4.651010 4.222271 15 H 2.441377 4.021845 4.797811 5.267197 4.661221 16 C 3.498982 3.249613 2.933768 3.207728 1.475083 17 C 4.661846 4.258179 3.708920 3.455849 2.443022 18 H 5.615804 4.920766 4.101493 3.636925 2.704350 19 H 4.930761 4.761632 4.376104 4.000087 3.453580 11 12 13 14 15 11 H 0.000000 12 C 3.497320 0.000000 13 C 4.658602 1.343136 0.000000 14 H 4.927501 2.141074 1.080379 0.000000 15 H 5.612039 2.136101 1.080405 1.801605 0.000000 16 C 2.188230 1.487630 2.486762 2.772679 3.486729 17 C 2.639089 2.488184 2.946562 2.706514 4.026848 18 H 2.440442 3.488734 4.026944 3.730267 5.107233 19 H 3.719635 2.773488 2.705593 2.089310 3.729693 16 17 18 19 16 C 0.000000 17 C 1.343483 0.000000 18 H 2.137922 1.080438 0.000000 19 H 2.140697 1.080645 1.801254 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2443585 0.9921747 0.8667414 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7168887333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000235 -0.000067 0.000130 Rot= 1.000000 0.000068 0.000029 0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.586199598717E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-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=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=7.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.41D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.28D-06 Max=1.38D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.15D-07 Max=3.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.61D-08 Max=7.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.44D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.74D-09 Max=2.78D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000417342 -0.000215540 0.000387470 2 6 -0.002521018 -0.000699892 0.001848391 3 6 -0.000795215 -0.000276752 0.000587079 4 1 0.000016259 -0.000007323 -0.000017649 5 1 -0.000034528 -0.000013546 0.000030214 6 1 -0.000343316 -0.000067470 0.000292511 7 8 0.003855569 0.000387563 -0.002863546 8 16 0.003145929 0.001365139 -0.003518605 9 8 0.001125117 0.000713061 0.000394954 10 6 -0.001812664 -0.000473318 0.001479656 11 1 -0.000220763 -0.000051197 0.000167530 12 6 -0.001421890 -0.000419016 0.001001635 13 6 0.000289847 0.000117757 -0.000175989 14 1 0.000149996 0.000011901 -0.000094775 15 1 0.000029601 0.000024751 -0.000028213 16 6 -0.001234103 -0.000369975 0.000943723 17 6 0.000072660 -0.000041605 -0.000297419 18 1 0.000032073 0.000011075 -0.000055866 19 1 0.000083788 0.000004387 -0.000081099 ------------------------------------------------------------------- Cartesian Forces: Max 0.003855569 RMS 0.001131603 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005688574 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 4.57616 # 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 0.165376 -1.283646 1.639044 2 6 0 -1.257831 -1.489366 -0.325611 3 6 0 -0.488514 -2.081122 0.611356 4 1 0 0.797818 -1.808832 2.353971 5 1 0 -0.294767 -3.151671 0.604409 6 1 0 -1.691301 -2.059490 -1.148488 7 8 0 1.029715 -0.770823 -1.383938 8 16 0 1.670513 0.167090 -0.541413 9 8 0 1.903438 1.558984 -0.593181 10 6 0 0.015530 0.057683 1.670312 11 1 0 0.525189 0.671940 2.413958 12 6 0 -1.566883 -0.046734 -0.295154 13 6 0 -2.426774 0.477134 -1.184160 14 1 0 -2.703136 1.521274 -1.208780 15 1 0 -2.909943 -0.105246 -1.955277 16 6 0 -0.908867 0.764442 0.764050 17 6 0 -1.154006 2.073820 0.938655 18 1 0 -0.682703 2.670112 1.706547 19 1 0 -1.834004 2.643584 0.321567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.434688 0.000000 3 C 1.455912 1.349048 0.000000 4 H 1.089461 3.392331 2.183002 0.000000 5 H 2.184426 2.134406 1.087962 2.461285 0.000000 6 H 3.437952 1.090900 2.131717 4.304156 2.493154 7 O 3.185669 2.620921 2.828975 3.886284 3.372864 8 S 3.020673 3.371293 3.323361 3.612356 4.023607 9 O 4.010515 4.399733 4.519149 4.609803 5.334472 10 C 1.350035 2.828165 2.439249 2.136175 3.395937 11 H 2.134074 3.918628 3.443300 2.496428 4.308921 12 C 2.876073 1.475679 2.474546 3.964173 3.473922 13 C 4.217827 2.443493 3.677690 5.304904 4.573036 14 H 4.919963 3.454396 4.603771 6.003289 5.560964 15 H 4.874972 2.702050 4.044133 5.934586 4.761496 16 C 2.472706 2.527605 2.880494 3.473091 3.967184 17 C 3.674764 3.782254 4.220610 4.570309 5.306201 18 H 4.044254 4.664943 4.879689 4.761516 5.937875 19 H 4.599608 4.222806 4.921094 5.557082 6.002852 6 7 8 9 10 6 H 0.000000 7 O 3.019939 0.000000 8 S 4.077744 1.414267 0.000000 9 O 5.130679 2.610879 1.412197 0.000000 10 C 3.916801 3.323167 2.764538 3.307794 0.000000 11 H 5.006452 4.093914 3.209496 3.424807 1.090905 12 C 2.189713 2.907245 3.253782 3.835398 2.525469 13 C 2.641335 3.680302 4.158967 4.502265 3.780053 14 H 3.721467 4.383898 4.626878 4.647678 4.221660 15 H 2.440300 4.036127 4.801432 5.271964 4.661527 16 C 3.499228 3.275514 2.951993 3.222178 1.474900 17 C 4.661449 4.272595 3.715391 3.458257 2.442938 18 H 5.615837 4.931887 4.105614 3.634761 2.704371 19 H 4.929537 4.771562 4.377144 3.997699 3.453516 11 12 13 14 15 11 H 0.000000 12 C 3.497506 0.000000 13 C 4.658164 1.343198 0.000000 14 H 4.926225 2.141129 1.080376 0.000000 15 H 5.611984 2.136174 1.080389 1.801554 0.000000 16 C 2.187984 1.487584 2.486385 2.772049 3.486460 17 C 2.638463 2.487871 2.945452 2.704919 4.025728 18 H 2.439698 3.488529 4.025807 3.728419 5.106091 19 H 3.719042 2.772996 2.704089 2.087327 3.727966 16 17 18 19 16 C 0.000000 17 C 1.343522 0.000000 18 H 2.137996 1.080439 0.000000 19 H 2.140758 1.080660 1.801213 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2415705 0.9840069 0.8612202 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2361054110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000080 0.000150 Rot= 1.000000 0.000068 0.000027 0.000070 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648792128692E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.26D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.08D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.48D-08 Max=7.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000464135 -0.000202840 0.000387813 2 6 -0.002257733 -0.000613092 0.001661331 3 6 -0.000830291 -0.000258942 0.000601568 4 1 0.000004146 -0.000007362 -0.000009954 5 1 -0.000047081 -0.000014832 0.000037634 6 1 -0.000300820 -0.000056985 0.000261506 7 8 0.003594860 0.000394055 -0.002673714 8 16 0.002954014 0.001243937 -0.003220801 9 8 0.001034156 0.000645244 0.000345645 10 6 -0.001590351 -0.000417978 0.001278550 11 1 -0.000188855 -0.000045087 0.000142328 12 6 -0.001289092 -0.000369686 0.000898570 13 6 0.000221594 0.000058015 -0.000126666 14 1 0.000128714 0.000003632 -0.000081225 15 1 0.000023810 0.000016356 -0.000021658 16 6 -0.001114388 -0.000323142 0.000843235 17 6 0.000026804 -0.000059349 -0.000214170 18 1 0.000026512 0.000006551 -0.000045563 19 1 0.000068138 0.000001503 -0.000064429 ------------------------------------------------------------------- Cartesian Forces: Max 0.003594860 RMS 0.001039725 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 = 0.000000083 at pt 69 Maximum DWI gradient std dev = 0.005667633 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 4.88125 # 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 0.161967 -1.285053 1.641924 2 6 0 -1.273225 -1.493367 -0.314254 3 6 0 -0.494511 -2.083030 0.615767 4 1 0 0.798049 -1.809894 2.353806 5 1 0 -0.299147 -3.153350 0.608014 6 1 0 -1.716817 -2.065717 -1.130168 7 8 0 1.048402 -0.768740 -1.397901 8 16 0 1.678243 0.170259 -0.549709 9 8 0 1.908808 1.562411 -0.591441 10 6 0 0.004756 0.054918 1.678851 11 1 0 0.510749 0.668746 2.425328 12 6 0 -1.575333 -0.049406 -0.288714 13 6 0 -2.425677 0.477440 -1.185186 14 1 0 -2.693943 1.523531 -1.215640 15 1 0 -2.908342 -0.104248 -1.957121 16 6 0 -0.916355 0.761929 0.769706 17 6 0 -1.154016 2.073609 0.937454 18 1 0 -0.680603 2.670888 1.703281 19 1 0 -1.829443 2.644417 0.316309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.435119 0.000000 3 C 1.456273 1.348717 0.000000 4 H 1.089419 3.392478 2.183138 0.000000 5 H 2.184521 2.134233 1.088031 2.460996 0.000000 6 H 3.438570 1.090905 2.131343 4.304425 2.492792 7 O 3.208253 2.662578 2.857061 3.901536 3.394989 8 S 3.036491 3.396211 3.340136 3.623002 4.036926 9 O 4.018386 4.420401 4.530181 4.613101 5.343422 10 C 1.349667 2.828938 2.439311 2.135978 3.395885 11 H 2.133705 3.919516 3.443447 2.496259 4.308942 12 C 2.876178 1.475447 2.474245 3.964236 3.473793 13 C 4.218392 2.443512 3.678157 5.305541 4.573875 14 H 4.920370 3.454362 4.604220 6.003888 5.561832 15 H 4.875882 2.702272 4.044986 5.935541 4.762861 16 C 2.472585 2.527586 2.880181 3.473158 3.966926 17 C 3.675418 3.782103 4.220910 4.571455 5.306640 18 H 4.045140 4.665048 4.880272 4.763087 5.938591 19 H 4.600403 4.222351 4.921431 5.558417 6.003416 6 7 8 9 10 6 H 0.000000 7 O 3.065985 0.000000 8 S 4.106453 1.413453 0.000000 9 O 5.157393 2.612459 1.411733 0.000000 10 C 3.918099 3.351718 2.789326 3.324482 0.000000 11 H 5.008083 4.119771 3.234559 3.442979 1.090891 12 C 2.189423 2.937979 3.271411 3.850823 2.525644 13 C 2.640674 3.696949 4.164175 4.507489 3.779978 14 H 3.720858 4.392365 4.625021 4.645046 4.221122 15 H 2.439456 4.050938 4.805510 5.277098 4.661734 16 C 3.499407 3.301778 2.970332 3.236517 1.474738 17 C 4.661097 4.287595 3.722376 3.461175 2.442854 18 H 5.615835 4.943463 4.110141 3.633114 2.704369 19 H 4.928524 4.782274 4.378962 3.996157 3.453449 11 12 13 14 15 11 H 0.000000 12 C 3.497643 0.000000 13 C 4.657790 1.343247 0.000000 14 H 4.925176 2.141171 1.080371 0.000000 15 H 5.611913 2.136236 1.080375 1.801507 0.000000 16 C 2.187783 1.487539 2.486079 2.771544 3.486239 17 C 2.637964 2.487608 2.944567 2.703659 4.024834 18 H 2.439108 3.488350 4.024889 3.726937 5.105168 19 H 3.718567 2.772600 2.702919 2.085812 3.726616 16 17 18 19 16 C 0.000000 17 C 1.343550 0.000000 18 H 2.138051 1.080441 0.000000 19 H 2.140809 1.080669 1.801173 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2389244 0.9757094 0.8555959 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7537585459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000093 0.000171 Rot= 1.000000 0.000067 0.000024 0.000068 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.705920669748E-02 A.U. after 13 cycles NFock= 12 Conv=0.94D-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=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.12D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.03D-07 Max=3.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.36D-08 Max=7.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.36D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.73D-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 -0.000503524 -0.000193774 0.000390994 2 6 -0.002017804 -0.000534877 0.001486602 3 6 -0.000856178 -0.000244927 0.000614104 4 1 -0.000006561 -0.000007858 -0.000002610 5 1 -0.000057677 -0.000016100 0.000044335 6 1 -0.000262783 -0.000048022 0.000231850 7 8 0.003351226 0.000400033 -0.002493352 8 16 0.002777624 0.001129497 -0.002947583 9 8 0.000949320 0.000582516 0.000298107 10 6 -0.001389051 -0.000365913 0.001099363 11 1 -0.000159605 -0.000038908 0.000119710 12 6 -0.001161246 -0.000325604 0.000801248 13 6 0.000155156 0.000010634 -0.000080899 14 1 0.000108938 -0.000002694 -0.000068692 15 1 0.000017413 0.000009495 -0.000015331 16 6 -0.000999485 -0.000282385 0.000747584 17 6 -0.000019505 -0.000073139 -0.000139879 18 1 0.000020414 0.000002795 -0.000035853 19 1 0.000053329 -0.000000768 -0.000049697 ------------------------------------------------------------------- Cartesian Forces: Max 0.003351226 RMS 0.000955651 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 = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005551006 at pt 71 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 5.18634 # 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 0.157945 -1.286508 1.645099 2 6 0 -1.288258 -1.497202 -0.303137 3 6 0 -0.501257 -2.084997 0.620664 4 1 0 0.797296 -1.811022 2.354227 5 1 0 -0.304893 -3.155194 0.612512 6 1 0 -1.741245 -2.071590 -1.112428 7 8 0 1.067453 -0.766451 -1.412167 8 16 0 1.686214 0.173410 -0.558013 9 8 0 1.914208 1.565812 -0.589808 10 6 0 -0.005525 0.052252 1.686876 11 1 0 0.497427 0.665689 2.435701 12 6 0 -1.583647 -0.051983 -0.282432 13 6 0 -2.424956 0.477442 -1.185939 14 1 0 -2.685543 1.525289 -1.221998 15 1 0 -2.907172 -0.103716 -1.958537 16 6 0 -0.923690 0.759523 0.775186 17 6 0 -1.154382 2.073249 0.936674 18 1 0 -0.678896 2.671382 1.700550 19 1 0 -1.825665 2.645009 0.311911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.435471 0.000000 3 C 1.456572 1.348437 0.000000 4 H 1.089379 3.392580 2.183242 0.000000 5 H 2.184593 2.134095 1.088093 2.460730 0.000000 6 H 3.439074 1.090904 2.131046 4.304623 2.492533 7 O 3.231802 2.704315 2.886489 3.917887 3.418882 8 S 3.052977 3.421021 3.357784 3.634459 4.051449 9 O 4.026785 4.440723 4.541819 4.617125 5.353306 10 C 1.349350 2.829551 2.439342 2.135806 3.395819 11 H 2.133394 3.920204 3.443545 2.496128 4.308930 12 C 2.876208 1.475242 2.473923 3.964225 3.473623 13 C 4.218729 2.443489 3.678386 5.305916 4.574401 14 H 4.920556 3.454296 4.604420 6.004209 5.562360 15 H 4.876488 2.702413 4.045514 5.936153 4.763787 16 C 2.472433 2.527547 2.879865 3.473163 3.966659 17 C 3.675872 3.781953 4.221072 4.572315 5.306914 18 H 4.045772 4.665101 4.880661 4.764281 5.939082 19 H 4.600970 4.221966 4.921620 5.559423 6.003788 6 7 8 9 10 6 H 0.000000 7 O 3.111594 0.000000 8 S 4.134594 1.412721 0.000000 9 O 5.183258 2.613947 1.411303 0.000000 10 C 3.919123 3.380181 2.813572 3.340588 0.000000 11 H 5.009348 4.145123 3.258508 3.459941 1.090874 12 C 2.189187 2.969023 3.289184 3.866100 2.525769 13 C 2.640157 3.714212 4.169945 4.513121 3.779880 14 H 3.720382 4.401502 4.623928 4.643169 4.220650 15 H 2.438814 4.066372 4.810141 5.282655 4.661858 16 C 3.499526 3.328327 2.988736 3.250688 1.474597 17 C 4.660785 4.303197 3.729941 3.464662 2.442766 18 H 5.615800 4.955546 4.115181 3.632108 2.704341 19 H 4.927695 4.793813 4.381651 3.995549 3.453379 11 12 13 14 15 11 H 0.000000 12 C 3.497738 0.000000 13 C 4.657470 1.343285 0.000000 14 H 4.924325 2.141203 1.080365 0.000000 15 H 5.611827 2.136287 1.080364 1.801463 0.000000 16 C 2.187621 1.487495 2.485835 2.771150 3.486062 17 C 2.637572 2.487388 2.943881 2.702698 4.024139 18 H 2.438645 3.488196 4.024166 3.725782 5.104440 19 H 3.718192 2.772289 2.702045 2.084716 3.725598 16 17 18 19 16 C 0.000000 17 C 1.343568 0.000000 18 H 2.138090 1.080443 0.000000 19 H 2.140851 1.080675 1.801137 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2364135 0.9672902 0.8498683 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2699709335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000306 -0.000106 0.000195 Rot= 1.000000 0.000067 0.000021 0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758091828419E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.03D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.24D-08 Max=7.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.32D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000534739 -0.000187312 0.000395400 2 6 -0.001799453 -0.000464863 0.001324585 3 6 -0.000871415 -0.000233591 0.000622929 4 1 -0.000015795 -0.000008642 0.000004219 5 1 -0.000066173 -0.000017162 0.000050046 6 1 -0.000228940 -0.000040435 0.000203849 7 8 0.003120753 0.000404022 -0.002320143 8 16 0.002614837 0.001022665 -0.002699450 9 8 0.000871216 0.000524732 0.000253187 10 6 -0.001209146 -0.000318155 0.000941756 11 1 -0.000133365 -0.000032972 0.000099735 12 6 -0.001040366 -0.000286672 0.000711118 13 6 0.000092834 -0.000025369 -0.000039836 14 1 0.000090817 -0.000007257 -0.000057249 15 1 0.000010963 0.000004112 -0.000009546 16 6 -0.000891757 -0.000247395 0.000658805 17 6 -0.000064138 -0.000083039 -0.000075420 18 1 0.000014175 -0.000000167 -0.000027017 19 1 0.000039693 -0.000002502 -0.000036968 ------------------------------------------------------------------- Cartesian Forces: Max 0.003120753 RMS 0.000878876 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 = 0.000000066 at pt 69 Maximum DWI gradient std dev = 0.005348177 at pt 71 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.49142 # 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 0.153301 -1.288024 1.648601 2 6 0 -1.302891 -1.500866 -0.292304 3 6 0 -0.508741 -2.087033 0.626052 4 1 0 0.795526 -1.812243 2.355288 5 1 0 -0.311989 -3.157217 0.617923 6 1 0 -1.764515 -2.077100 -1.095370 7 8 0 1.086830 -0.763953 -1.426694 8 16 0 1.694433 0.176535 -0.566328 9 8 0 1.919634 1.569179 -0.588299 10 6 0 -0.015299 0.049692 1.694389 11 1 0 0.485265 0.662800 2.445054 12 6 0 -1.591784 -0.054461 -0.276342 13 6 0 -2.424646 0.477171 -1.186398 14 1 0 -2.677999 1.526587 -1.227799 15 1 0 -2.906510 -0.103607 -1.959490 16 6 0 -0.930838 0.757223 0.780463 17 6 0 -1.155149 2.072744 0.936319 18 1 0 -0.677674 2.671605 1.698386 19 1 0 -1.822735 2.645356 0.308381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.435756 0.000000 3 C 1.456819 1.348200 0.000000 4 H 1.089342 3.392647 2.183318 0.000000 5 H 2.184645 2.133986 1.088150 2.460484 0.000000 6 H 3.439482 1.090897 2.130812 4.304765 2.492360 7 O 3.256312 2.746024 2.917217 3.935372 3.444541 8 S 3.070168 3.445680 3.376313 3.646795 4.067195 9 O 4.035748 4.460656 4.554069 4.621941 5.364133 10 C 1.349076 2.830031 2.439349 2.135656 3.395742 11 H 2.133132 3.920725 3.443603 2.496029 4.308892 12 C 2.876179 1.475060 2.473590 3.964155 3.473424 13 C 4.218879 2.443434 3.678425 5.306078 4.574676 14 H 4.920566 3.454207 4.604421 6.004304 5.562617 15 H 4.876844 2.702488 4.045776 5.936482 4.764361 16 C 2.472257 2.527493 2.879549 3.473120 3.966388 17 C 3.676160 3.781803 4.221120 4.572935 5.307051 18 H 4.046190 4.665110 4.880889 4.765158 5.939384 19 H 4.601347 4.221637 4.921688 5.560154 6.004001 6 7 8 9 10 6 H 0.000000 7 O 3.156628 0.000000 8 S 4.162100 1.412065 0.000000 9 O 5.208207 2.615334 1.410906 0.000000 10 C 3.919918 3.408499 2.837273 3.356110 0.000000 11 H 5.010306 4.169885 3.281305 3.475653 1.090855 12 C 2.188997 3.000277 3.307064 3.881183 2.525853 13 C 2.639764 3.732103 4.176324 4.519178 3.779766 14 H 3.720019 4.411357 4.623672 4.642090 4.220234 15 H 2.438346 4.082486 4.815398 5.288671 4.661914 16 C 3.499593 3.355071 3.007174 3.264655 1.474474 17 C 4.660503 4.319392 3.738138 3.468765 2.442677 18 H 5.615736 4.968164 4.120825 3.631842 2.704290 19 H 4.927017 4.806188 4.385279 3.995938 3.453306 11 12 13 14 15 11 H 0.000000 12 C 3.497799 0.000000 13 C 4.657197 1.343314 0.000000 14 H 4.923638 2.141225 1.080359 0.000000 15 H 5.611732 2.136331 1.080355 1.801422 0.000000 16 C 2.187493 1.487454 2.485646 2.770850 3.485922 17 C 2.637268 2.487207 2.943366 2.701992 4.023615 18 H 2.438285 3.488063 4.023609 3.724906 5.103878 19 H 3.717898 2.772049 2.701424 2.083979 3.724863 16 17 18 19 16 C 0.000000 17 C 1.343578 0.000000 18 H 2.138114 1.080446 0.000000 19 H 2.140885 1.080677 1.801102 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2340297 0.9587632 0.8440408 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7851049801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000336 -0.000118 0.000218 Rot= 1.000000 0.000065 0.000019 0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.805778162311E-02 A.U. after 13 cycles NFock= 12 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=1.45D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=7.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.92D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.13D-08 Max=7.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.67D-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 -0.000557367 -0.000182248 0.000399563 2 6 -0.001601283 -0.000402737 0.001175667 3 6 -0.000875238 -0.000223780 0.000626459 4 1 -0.000023530 -0.000009533 0.000010381 5 1 -0.000072513 -0.000017853 0.000054536 6 1 -0.000198995 -0.000034085 0.000177787 7 8 0.002900449 0.000405047 -0.002152685 8 16 0.002464004 0.000924000 -0.002475696 9 8 0.000800017 0.000471583 0.000211328 10 6 -0.001050668 -0.000275451 0.000805178 11 1 -0.000110409 -0.000027542 0.000082410 12 6 -0.000927957 -0.000252581 0.000628985 13 6 0.000036488 -0.000051423 -0.000004196 14 1 0.000074484 -0.000010297 -0.000046975 15 1 0.000004882 0.000000070 -0.000004489 16 6 -0.000792822 -0.000217600 0.000578204 17 6 -0.000105186 -0.000089406 -0.000021036 18 1 0.000008141 -0.000002378 -0.000019206 19 1 0.000027503 -0.000003786 -0.000026215 ------------------------------------------------------------------- Cartesian Forces: Max 0.002900449 RMS 0.000808791 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 = 0.000000058 at pt 68 Maximum DWI gradient std dev = 0.005081652 at pt 71 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.79650 # 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 0.148041 -1.289612 1.652452 2 6 0 -1.317087 -1.504361 -0.281795 3 6 0 -0.516926 -2.089143 0.631920 4 1 0 0.792733 -1.813580 2.357022 5 1 0 -0.320375 -3.159419 0.624231 6 1 0 -1.786580 -2.082243 -1.079080 7 8 0 1.106471 -0.761248 -1.441425 8 16 0 1.702908 0.179624 -0.574659 9 8 0 1.925086 1.572504 -0.586932 10 6 0 -0.024573 0.047241 1.701412 11 1 0 0.474257 0.660100 2.453406 12 6 0 -1.599715 -0.056839 -0.270464 13 6 0 -2.424767 0.476659 -1.186554 14 1 0 -2.671348 1.527469 -1.233001 15 1 0 -2.906402 -0.103864 -1.959968 16 6 0 -0.937780 0.755027 0.785526 17 6 0 -1.156345 2.072101 0.936383 18 1 0 -0.677006 2.671576 1.696801 19 1 0 -1.820686 2.645464 0.305697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.435987 0.000000 3 C 1.457024 1.348000 0.000000 4 H 1.089306 3.392685 2.183373 0.000000 5 H 2.184681 2.133901 1.088201 2.460256 0.000000 6 H 3.439810 1.090887 2.130631 4.304861 2.492254 7 O 3.281743 2.787578 2.949149 3.953990 3.471893 8 S 3.088088 3.470150 3.395703 3.660059 4.084142 9 O 4.045299 4.480166 4.566911 4.627597 5.375882 10 C 1.348840 2.830401 2.439336 2.135525 3.395657 11 H 2.132913 3.921113 3.443630 2.495958 4.308833 12 C 2.876107 1.474898 2.473254 3.964042 3.473210 13 C 4.218888 2.443355 3.678321 5.306075 4.574764 14 H 4.920442 3.454100 4.604275 6.004226 5.562671 15 H 4.877008 2.702513 4.045839 5.936593 4.764665 16 C 2.472068 2.527426 2.879239 3.473041 3.966118 17 C 3.676315 3.781650 4.221079 4.573361 5.307079 18 H 4.046440 4.665082 4.880987 4.765778 5.939536 19 H 4.601572 4.221351 4.921658 5.560662 6.004087 6 7 8 9 10 6 H 0.000000 7 O 3.200947 0.000000 8 S 4.188915 1.411475 0.000000 9 O 5.232194 2.616618 1.410542 0.000000 10 C 3.920524 3.436618 2.860457 3.371071 0.000000 11 H 5.011017 4.194000 3.302971 3.490136 1.090835 12 C 2.188844 3.031630 3.325021 3.896041 2.525906 13 C 2.639472 3.750602 4.183342 4.525666 3.779640 14 H 3.719749 4.421943 4.624307 4.641836 4.219867 15 H 2.438021 4.099291 4.821326 5.295160 4.661918 16 C 3.499617 3.381917 3.025628 3.278402 1.474366 17 C 4.660243 4.336148 3.747005 3.473515 2.442588 18 H 5.615644 4.981318 4.127147 3.632393 2.704223 19 H 4.926458 4.819375 4.389887 3.997355 3.453231 11 12 13 14 15 11 H 0.000000 12 C 3.497832 0.000000 13 C 4.656962 1.343336 0.000000 14 H 4.923084 2.141240 1.080353 0.000000 15 H 5.611628 2.136368 1.080347 1.801383 0.000000 16 C 2.187392 1.487414 2.485502 2.770628 3.485815 17 C 2.637038 2.487055 2.942991 2.701498 4.023230 18 H 2.438010 3.487946 4.023190 3.724261 5.103453 19 H 3.717672 2.771865 2.701008 2.083538 3.724356 16 17 18 19 16 C 0.000000 17 C 1.343582 0.000000 18 H 2.138126 1.080449 0.000000 19 H 2.140914 1.080676 1.801070 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2317639 0.9501458 0.8381204 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2996981358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000366 -0.000128 0.000242 Rot= 1.000000 0.000064 0.000016 0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849410238300E-02 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.17D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.03D-08 Max=7.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.26D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.64D-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 -0.000571373 -0.000177470 0.000402276 2 6 -0.001422048 -0.000348167 0.001040069 3 6 -0.000867646 -0.000214449 0.000623582 4 1 -0.000029785 -0.000010378 0.000015741 5 1 -0.000076710 -0.000018063 0.000057658 6 1 -0.000172641 -0.000028812 0.000153912 7 8 0.002688331 0.000402572 -0.001990461 8 16 0.002323779 0.000833705 -0.002274775 9 8 0.000735581 0.000422761 0.000172676 10 6 -0.000913283 -0.000238207 0.000688778 11 1 -0.000090847 -0.000022805 0.000067661 12 6 -0.000825025 -0.000222919 0.000555196 13 6 -0.000012574 -0.000069143 0.000025638 14 1 0.000060008 -0.000012098 -0.000037904 15 1 -0.000000520 -0.000002828 -0.000000253 16 6 -0.000703708 -0.000192318 0.000506534 17 6 -0.000141093 -0.000092739 0.000023499 18 1 0.000002571 -0.000003945 -0.000012481 19 1 0.000016982 -0.000004697 -0.000017346 ------------------------------------------------------------------- Cartesian Forces: Max 0.002688331 RMS 0.000744744 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 = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.004780719 at pt 71 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 6.10158 # 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 0.142187 -1.291277 1.656665 2 6 0 -1.330820 -1.507686 -0.271640 3 6 0 -0.525751 -2.091324 0.638238 4 1 0 0.788932 -1.815044 2.359447 5 1 0 -0.329948 -3.161790 0.631384 6 1 0 -1.807416 -2.087026 -1.063619 7 8 0 1.126298 -0.758347 -1.456296 8 16 0 1.711643 0.182672 -0.583014 9 8 0 1.930569 1.575778 -0.585724 10 6 0 -0.033379 0.044897 1.707983 11 1 0 0.464340 0.657592 2.460818 12 6 0 -1.607420 -0.059119 -0.264812 13 6 0 -2.425325 0.475943 -1.186405 14 1 0 -2.665604 1.527986 -1.237585 15 1 0 -2.906864 -0.104432 -1.959981 16 6 0 -0.944513 0.752928 0.790375 17 6 0 -1.157982 2.071331 0.936852 18 1 0 -0.676936 2.671319 1.695788 19 1 0 -1.819516 2.645345 0.303816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.436173 0.000000 3 C 1.457192 1.347830 0.000000 4 H 1.089272 3.392703 2.183411 0.000000 5 H 2.184704 2.133836 1.088248 2.460045 0.000000 6 H 3.440074 1.090876 2.130493 4.304925 2.492201 7 O 3.308023 2.828842 2.982142 3.973704 3.500801 8 S 3.106747 3.494402 3.415910 3.674281 4.102229 9 O 4.055444 4.499228 4.580309 4.634117 5.388492 10 C 1.348636 2.830685 2.439308 2.135411 3.395565 11 H 2.132730 3.921397 3.443634 2.495909 4.308758 12 C 2.876006 1.474754 2.472926 3.963900 3.472991 13 C 4.218795 2.443261 3.678119 5.305953 4.574720 14 H 4.920225 3.453984 4.604029 6.004024 5.562584 15 H 4.877032 2.702505 4.045761 5.936544 4.764778 16 C 2.471872 2.527348 2.878937 3.472938 3.965853 17 C 3.676371 3.781493 4.220969 4.573637 5.307024 18 H 4.046562 4.665022 4.880988 4.766200 5.939573 19 H 4.601681 4.221095 4.921554 5.560996 6.004076 6 7 8 9 10 6 H 0.000000 7 O 3.244420 0.000000 8 S 4.215007 1.410945 0.000000 9 O 5.255192 2.617802 1.410206 0.000000 10 C 3.920980 3.464494 2.883184 3.385525 0.000000 11 H 5.011533 4.217446 3.323586 3.503471 1.090816 12 C 2.188721 3.062968 3.343037 3.910657 2.525934 13 C 2.639261 3.769660 4.191013 4.532578 3.779509 14 H 3.719552 4.433247 4.625865 4.642415 4.219542 15 H 2.437813 4.116759 4.827947 5.302117 4.661885 16 C 3.499606 3.408774 3.044101 3.291933 1.474272 17 C 4.659998 4.353409 3.756564 3.478931 2.442501 18 H 5.615529 4.994988 4.134201 3.633812 2.704147 19 H 4.925988 4.833315 4.395488 3.999799 3.453158 11 12 13 14 15 11 H 0.000000 12 C 3.497845 0.000000 13 C 4.656758 1.343352 0.000000 14 H 4.922633 2.141249 1.080346 0.000000 15 H 5.611520 2.136400 1.080340 1.801347 0.000000 16 C 2.187312 1.487376 2.485395 2.770468 3.485735 17 C 2.636865 2.486928 2.942727 2.701171 4.022956 18 H 2.437802 3.487843 4.022882 3.723800 5.103138 19 H 3.717501 2.771723 2.700753 2.083333 3.724027 16 17 18 19 16 C 0.000000 17 C 1.343581 0.000000 18 H 2.138129 1.080451 0.000000 19 H 2.140937 1.080673 1.801041 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2296065 0.9414575 0.8321162 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8143731042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000396 -0.000137 0.000266 Rot= 1.000000 0.000062 0.000014 0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.889372889770E-02 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.93D-08 Max=7.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-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 -0.000577127 -0.000172123 0.000402676 2 6 -0.001260601 -0.000300723 0.000917785 3 6 -0.000849269 -0.000204814 0.000613751 4 1 -0.000034629 -0.000011052 0.000020218 5 1 -0.000078861 -0.000017760 0.000059358 6 1 -0.000149549 -0.000024455 0.000132386 7 8 0.002483410 0.000396456 -0.001833749 8 16 0.002193063 0.000751674 -0.002094558 9 8 0.000677540 0.000377979 0.000137156 10 6 -0.000796174 -0.000206488 0.000591343 11 1 -0.000074655 -0.000018863 0.000055388 12 6 -0.000732123 -0.000197190 0.000489731 13 6 -0.000053606 -0.000080180 0.000049683 14 1 0.000047421 -0.000012936 -0.000030043 15 1 -0.000005050 -0.000004785 0.000003137 16 6 -0.000624878 -0.000170842 0.000444023 17 6 -0.000170799 -0.000093610 0.000058774 18 1 -0.000002351 -0.000004980 -0.000006837 19 1 0.000008237 -0.000005308 -0.000010220 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483410 RMS 0.000686103 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.004474469 at pt 71 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 6.40667 # 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 0.135768 -1.293021 1.661239 2 6 0 -1.344072 -1.510849 -0.261859 3 6 0 -0.535138 -2.093569 0.644962 4 1 0 0.784161 -1.816639 2.362562 5 1 0 -0.340568 -3.164311 0.639300 6 1 0 -1.827025 -2.091461 -1.049022 7 8 0 1.146229 -0.755261 -1.471240 8 16 0 1.720644 0.185672 -0.591405 9 8 0 1.936087 1.578995 -0.584689 10 6 0 -0.041770 0.042652 1.714159 11 1 0 0.455403 0.655268 2.467389 12 6 0 -1.614894 -0.061307 -0.259384 13 6 0 -2.426308 0.475058 -1.185963 14 1 0 -2.660756 1.528185 -1.241548 15 1 0 -2.907882 -0.105252 -1.959556 16 6 0 -0.951047 0.750918 0.795024 17 6 0 -1.160058 2.070447 0.937701 18 1 0 -0.677484 2.670863 1.695330 19 1 0 -1.819187 2.645017 0.302672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.436325 0.000000 3 C 1.457331 1.347686 0.000000 4 H 1.089240 3.392708 2.183436 0.000000 5 H 2.184715 2.133786 1.088291 2.459851 0.000000 6 H 3.440288 1.090863 2.130389 4.304965 2.492186 7 O 3.335063 2.869689 3.016020 3.994453 3.531072 8 S 3.126143 3.518418 3.436873 3.689467 4.121361 9 O 4.066180 4.517831 4.594205 4.641503 5.401875 10 C 1.348459 2.830900 2.439269 2.135310 3.395469 11 H 2.132575 3.921602 3.443620 2.495875 4.308673 12 C 2.875888 1.474626 2.472611 3.963743 3.472776 13 C 4.218636 2.443159 3.677859 5.305753 4.574592 14 H 4.919952 3.453864 4.603724 6.003742 5.562408 15 H 4.876962 2.702477 4.045593 5.936390 4.764766 16 C 2.471676 2.527263 2.878646 3.472819 3.965596 17 C 3.676355 3.781333 4.220811 4.573801 5.306910 18 H 4.046593 4.664937 4.880916 4.766474 5.939525 19 H 4.601706 4.220859 4.921396 5.561199 6.003992 6 7 8 9 10 6 H 0.000000 7 O 3.286934 0.000000 8 S 4.240366 1.410467 0.000000 9 O 5.277202 2.618892 1.409897 0.000000 10 C 3.921319 3.492101 2.905543 3.399555 0.000000 11 H 5.011901 4.240240 3.343288 3.515805 1.090796 12 C 2.188619 3.094182 3.361108 3.925032 2.525945 13 C 2.639112 3.789206 4.199339 4.539900 3.779378 14 H 3.719411 4.445225 4.628358 4.643815 4.219254 15 H 2.437694 4.134825 4.835259 5.309518 4.661829 16 C 3.499567 3.435563 3.062616 3.305278 1.474189 17 C 4.659763 4.371107 3.766826 3.485013 2.442419 18 H 5.615393 5.009133 4.142021 3.636126 2.704067 19 H 4.925583 4.847922 4.402062 4.003236 3.453087 11 12 13 14 15 11 H 0.000000 12 C 3.497842 0.000000 13 C 4.656577 1.343364 0.000000 14 H 4.922261 2.141252 1.080340 0.000000 15 H 5.611409 2.136430 1.080333 1.801312 0.000000 16 C 2.187248 1.487340 2.485317 2.770357 3.485677 17 C 2.636739 2.486817 2.942550 2.700975 4.022766 18 H 2.437648 3.487749 4.022660 3.723484 5.102909 19 H 3.717373 2.771612 2.700621 2.083307 3.723830 16 17 18 19 16 C 0.000000 17 C 1.343577 0.000000 18 H 2.138124 1.080454 0.000000 19 H 2.140955 1.080668 1.801014 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2275475 0.9327174 0.8260387 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3297438276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000425 -0.000144 0.000288 Rot= 1.000000 0.000060 0.000012 0.000054 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.926005743054E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.84D-08 Max=7.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=2.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000575306 -0.000165703 0.000400286 2 6 -0.001115765 -0.000259849 0.000808491 3 6 -0.000821314 -0.000194408 0.000597046 4 1 -0.000038167 -0.000011481 0.000023777 5 1 -0.000079137 -0.000016984 0.000059672 6 1 -0.000129387 -0.000020868 0.000113268 7 8 0.002285562 0.000386897 -0.001683327 8 16 0.002070939 0.000677554 -0.001932740 9 8 0.000625370 0.000336954 0.000104602 10 6 -0.000698109 -0.000180022 0.000511358 11 1 -0.000061665 -0.000015720 0.000045435 12 6 -0.000649357 -0.000174898 0.000432278 13 6 -0.000086392 -0.000086050 0.000068245 14 1 0.000036675 -0.000013079 -0.000023343 15 1 -0.000008618 -0.000006006 0.000005718 16 6 -0.000556282 -0.000152504 0.000390509 17 6 -0.000193819 -0.000092550 0.000085621 18 1 -0.000006514 -0.000005603 -0.000002221 19 1 0.000001287 -0.000005680 -0.000004674 ------------------------------------------------------------------- Cartesian Forces: Max 0.002285562 RMS 0.000632301 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 = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.004185735 at pt 71 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 6.71176 # 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 0.128825 -1.294839 1.666170 2 6 0 -1.356836 -1.513855 -0.252458 3 6 0 -0.544996 -2.095866 0.652036 4 1 0 0.778477 -1.818362 2.366349 5 1 0 -0.352068 -3.166951 0.647871 6 1 0 -1.845430 -2.095568 -1.035298 7 8 0 1.166176 -0.752006 -1.486194 8 16 0 1.729916 0.188622 -0.599846 9 8 0 1.941651 1.582147 -0.583845 10 6 0 -0.049820 0.040493 1.720012 11 1 0 0.447289 0.653109 2.473256 12 6 0 -1.622141 -0.063408 -0.254173 13 6 0 -2.427694 0.474034 -1.185242 14 1 0 -2.656772 1.528114 -1.244906 15 1 0 -2.909416 -0.106273 -1.958735 16 6 0 -0.957407 0.748985 0.799499 17 6 0 -1.162556 2.069463 0.938899 18 1 0 -0.678644 2.670233 1.695396 19 1 0 -1.819632 2.644505 0.302182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.436450 0.000000 3 C 1.457445 1.347564 0.000000 4 H 1.089209 3.392703 2.183451 0.000000 5 H 2.184718 2.133748 1.088330 2.459673 0.000000 6 H 3.440461 1.090850 2.130310 4.304989 2.492198 7 O 3.362761 2.910001 3.050589 4.016156 3.562479 8 S 3.146264 3.542195 3.458514 3.705609 4.141416 9 O 4.077494 4.535974 4.608535 4.649740 5.415921 10 C 1.348305 2.831064 2.439222 2.135222 3.395370 11 H 2.132442 3.921749 3.443594 2.495853 4.308580 12 C 2.875764 1.474511 2.472314 3.963580 3.472571 13 C 4.218442 2.443057 3.677571 5.305508 4.574418 14 H 4.919652 3.453746 4.603392 6.003416 5.562185 15 H 4.876836 2.702438 4.045378 5.936174 4.764680 16 C 2.471484 2.527173 2.878369 3.472691 3.965348 17 C 3.676291 3.781169 4.220620 4.573883 5.306752 18 H 4.046561 4.664833 4.880795 4.766641 5.939417 19 H 4.601671 4.220635 4.921200 5.561307 6.003854 6 7 8 9 10 6 H 0.000000 7 O 3.328398 0.000000 8 S 4.265002 1.410034 0.000000 9 O 5.298243 2.619898 1.409610 0.000000 10 C 3.921569 3.519439 2.927651 3.413269 0.000000 11 H 5.012159 4.262439 3.362267 3.527335 1.090776 12 C 2.188536 3.125181 3.379245 3.939182 2.525944 13 C 2.639010 3.809153 4.208309 4.547611 3.779251 14 H 3.719313 4.457813 4.631779 4.646010 4.218999 15 H 2.437642 4.153398 4.843237 5.317324 4.661760 16 C 3.499507 3.462220 3.081213 3.318483 1.474116 17 C 4.659534 4.389163 3.777789 3.491750 2.442342 18 H 5.615241 5.023703 4.150625 3.639342 2.703989 19 H 4.925222 4.863088 4.409570 4.007604 3.453021 11 12 13 14 15 11 H 0.000000 12 C 3.497829 0.000000 13 C 4.656415 1.343373 0.000000 14 H 4.921947 2.141252 1.080334 0.000000 15 H 5.611299 2.136457 1.080327 1.801279 0.000000 16 C 2.187196 1.487306 2.485264 2.770284 3.485637 17 C 2.636648 2.486720 2.942438 2.700878 4.022640 18 H 2.437535 3.487664 4.022504 3.723278 5.102745 19 H 3.717277 2.771521 2.700576 2.083414 3.723729 16 17 18 19 16 C 0.000000 17 C 1.343570 0.000000 18 H 2.138114 1.080455 0.000000 19 H 2.140970 1.080662 1.800989 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2255768 0.9239431 0.8198989 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8463410129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000452 -0.000149 0.000308 Rot= 1.000000 0.000057 0.000010 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.959607332851E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-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=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.45D-06 Max=5.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.75D-08 Max=7.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000566917 -0.000158073 0.000395011 2 6 -0.000986329 -0.000224870 0.000711552 3 6 -0.000785298 -0.000183060 0.000574097 4 1 -0.000040536 -0.000011636 0.000026443 5 1 -0.000077773 -0.000015836 0.000058726 6 1 -0.000111825 -0.000017914 0.000096515 7 8 0.002095281 0.000374313 -0.001540262 8 16 0.001956613 0.000610835 -0.001787034 9 8 0.000578475 0.000299422 0.000074817 10 6 -0.000617436 -0.000158276 0.000447011 11 1 -0.000051582 -0.000013306 0.000037620 12 6 -0.000576439 -0.000155562 0.000382357 13 6 -0.000111206 -0.000088088 0.000081863 14 1 0.000027668 -0.000012743 -0.000017720 15 1 -0.000011219 -0.000006670 0.000007552 16 6 -0.000497486 -0.000136733 0.000345487 17 6 -0.000210149 -0.000090033 0.000105035 18 1 -0.000009880 -0.000005910 0.000001447 19 1 -0.000003962 -0.000005860 -0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.002095281 RMS 0.000582857 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.003927935 at pt 71 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.01685 # 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 0.121399 -1.296724 1.671445 2 6 0 -1.369115 -1.516712 -0.243436 3 6 0 -0.555225 -2.098198 0.659396 4 1 0 0.771944 -1.820203 2.370781 5 1 0 -0.364263 -3.169677 0.656972 6 1 0 -1.862672 -2.099370 -1.022434 7 8 0 1.186055 -0.748599 -1.501103 8 16 0 1.739466 0.191518 -0.608354 9 8 0 1.947269 1.585230 -0.583207 10 6 0 -0.057618 0.038408 1.725626 11 1 0 0.439812 0.651088 2.478577 12 6 0 -1.629178 -0.065432 -0.249158 13 6 0 -2.429451 0.472902 -1.184265 14 1 0 -2.653603 1.527816 -1.247685 15 1 0 -2.911408 -0.107449 -1.957571 16 6 0 -0.963629 0.747119 0.803834 17 6 0 -1.165447 2.068396 0.940412 18 1 0 -0.680395 2.669457 1.695948 19 1 0 -1.820757 2.643838 0.302250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.436554 0.000000 3 C 1.457540 1.347460 0.000000 4 H 1.089179 3.392694 2.183460 0.000000 5 H 2.184714 2.133718 1.088365 2.459509 0.000000 6 H 3.440605 1.090837 2.130252 4.305002 2.492226 7 O 3.391017 2.949681 3.085650 4.038727 3.594773 8 S 3.167095 3.565739 3.480747 3.722683 4.162254 9 O 4.089366 4.553668 4.623222 4.658800 5.430503 10 C 1.348169 2.831189 2.439169 2.135142 3.395270 11 H 2.132327 3.921853 3.443558 2.495839 4.308483 12 C 2.875641 1.474409 2.472040 3.963418 3.472379 13 C 4.218233 2.442957 3.677277 5.305244 4.574225 14 H 4.919347 3.453632 4.603056 6.003074 5.561945 15 H 4.876684 2.702397 4.045145 5.935928 4.764559 16 C 2.471301 2.527079 2.878104 3.472561 3.965110 17 C 3.676195 3.781002 4.220408 4.573909 5.306565 18 H 4.046488 4.664714 4.880639 4.766732 5.939267 19 H 4.601597 4.220419 4.920979 5.561347 6.003679 6 7 8 9 10 6 H 0.000000 7 O 3.368745 0.000000 8 S 4.288942 1.409640 0.000000 9 O 5.318350 2.620828 1.409343 0.000000 10 C 3.921753 3.546531 2.949647 3.426797 0.000000 11 H 5.012338 4.284140 3.380747 3.538301 1.090756 12 C 2.188465 3.155887 3.397470 3.953131 2.525936 13 C 2.638941 3.829404 4.217905 4.555680 3.779133 14 H 3.719245 4.470935 4.636107 4.648962 4.218774 15 H 2.437637 4.172366 4.851845 5.325484 4.661687 16 C 3.499433 3.488703 3.099950 3.331612 1.474052 17 C 4.659309 4.407496 3.789442 3.499123 2.442273 18 H 5.615077 5.038639 4.160015 3.643449 2.703914 19 H 4.924893 4.878692 4.417948 4.012818 3.452959 11 12 13 14 15 11 H 0.000000 12 C 3.497807 0.000000 13 C 4.656269 1.343379 0.000000 14 H 4.921677 2.141248 1.080328 0.000000 15 H 5.611191 2.136482 1.080320 1.801247 0.000000 16 C 2.187152 1.487274 2.485230 2.770240 3.485611 17 C 2.636583 2.486633 2.942373 2.700853 4.022560 18 H 2.437455 3.487584 4.022397 3.723154 5.102629 19 H 3.717207 2.771444 2.700593 2.083612 3.723694 16 17 18 19 16 C 0.000000 17 C 1.343561 0.000000 18 H 2.138100 1.080456 0.000000 19 H 2.140981 1.080655 1.800965 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2236842 0.9151494 0.8137073 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3645725259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000153 0.000326 Rot= 1.000000 0.000055 0.000010 0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.990441516080E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-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=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.36D-06 Max=4.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.31D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.67D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.11D-09 Max=2.51D-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 -0.000553112 -0.000149362 0.000387084 2 6 -0.000870953 -0.000195048 0.000626049 3 6 -0.000743026 -0.000170861 0.000545951 4 1 -0.000041902 -0.000011529 0.000028297 5 1 -0.000075036 -0.000014450 0.000056705 6 1 -0.000096557 -0.000015475 0.000082000 7 8 0.001913453 0.000359256 -0.001405663 8 16 0.001849338 0.000550867 -0.001655359 9 8 0.000536256 0.000265178 0.000047635 10 6 -0.000552231 -0.000140546 0.000396347 11 1 -0.000044039 -0.000011498 0.000031729 12 6 -0.000512734 -0.000138737 0.000339320 13 6 -0.000128717 -0.000087397 0.000091225 14 1 0.000020244 -0.000012109 -0.000013061 15 1 -0.000012917 -0.000006932 0.000008735 16 6 -0.000447709 -0.000123060 0.000308193 17 6 -0.000220214 -0.000086429 0.000118097 18 1 -0.000012478 -0.000005987 0.000004281 19 1 -0.000007667 -0.000005879 0.000002435 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913453 RMS 0.000537385 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.003705614 at pt 71 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.32196 # 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 0.113533 -1.298665 1.677049 2 6 0 -1.380915 -1.519432 -0.234786 3 6 0 -0.565725 -2.100548 0.666977 4 1 0 0.764632 -1.822147 2.375824 5 1 0 -0.376964 -3.172451 0.666470 6 1 0 -1.878799 -2.102890 -1.010407 7 8 0 1.205791 -0.745054 -1.515927 8 16 0 1.749301 0.194357 -0.616945 9 8 0 1.952953 1.588239 -0.582793 10 6 0 -0.065264 0.036380 1.731094 11 1 0 0.432765 0.649172 2.483529 12 6 0 -1.636022 -0.067386 -0.244316 13 6 0 -2.431542 0.471684 -1.183056 14 1 0 -2.651191 1.527327 -1.249921 15 1 0 -2.913786 -0.108738 -1.956119 16 6 0 -0.969757 0.745308 0.808070 17 6 0 -1.168697 2.067262 0.942206 18 1 0 -0.682705 2.668561 1.696947 19 1 0 -1.822455 2.643048 0.302776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.436642 0.000000 3 C 1.457619 1.347371 0.000000 4 H 1.089151 3.392682 2.183463 0.000000 5 H 2.184704 2.133695 1.088397 2.459360 0.000000 6 H 3.440725 1.090826 2.130208 4.305009 2.492265 7 O 3.419738 2.988650 3.121010 4.062078 3.627703 8 S 3.188614 3.589062 3.503483 3.740658 4.183725 9 O 4.101776 4.570930 4.638190 4.668645 5.445488 10 C 1.348049 2.831284 2.439112 2.135071 3.395170 11 H 2.132226 3.921927 3.443516 2.495827 4.308384 12 C 2.875523 1.474316 2.471789 3.963264 3.472202 13 C 4.218026 2.442862 3.676993 5.304980 4.574031 14 H 4.919053 3.453525 4.602732 6.002736 5.561706 15 H 4.876525 2.702358 4.044914 5.935676 4.764428 16 C 2.471127 2.526983 2.877854 3.472432 3.964882 17 C 3.676081 3.780835 4.220185 4.573896 5.306361 18 H 4.046390 4.664587 4.880463 4.766772 5.939089 19 H 4.601497 4.220210 4.920743 5.561341 6.003478 6 7 8 9 10 6 H 0.000000 7 O 3.407927 0.000000 8 S 4.312223 1.409278 0.000000 9 O 5.337566 2.621688 1.409094 0.000000 10 C 3.921889 3.573425 2.971681 3.440281 0.000000 11 H 5.012461 4.305471 3.398979 3.548964 1.090736 12 C 2.188404 3.186241 3.415812 3.966913 2.525924 13 C 2.638895 3.849863 4.228101 4.564077 3.779025 14 H 3.719198 4.484505 4.641314 4.652625 4.218576 15 H 2.437665 4.191608 4.861032 5.333939 4.661617 16 C 3.499350 3.514989 3.118893 3.344737 1.473994 17 C 4.659089 4.426028 3.801767 3.507104 2.442209 18 H 5.614904 5.053884 4.170183 3.648424 2.703844 19 H 4.924587 4.894608 4.427123 4.018776 3.452901 11 12 13 14 15 11 H 0.000000 12 C 3.497781 0.000000 13 C 4.656136 1.343384 0.000000 14 H 4.921441 2.141242 1.080323 0.000000 15 H 5.611088 2.136507 1.080313 1.801216 0.000000 16 C 2.187115 1.487245 2.485210 2.770217 3.485597 17 C 2.636538 2.486553 2.942343 2.700877 4.022511 18 H 2.437399 3.487509 4.022327 3.723088 5.102549 19 H 3.717155 2.771375 2.700649 2.083868 3.723700 16 17 18 19 16 C 0.000000 17 C 1.343552 0.000000 18 H 2.138084 1.080455 0.000000 19 H 2.140989 1.080648 1.800942 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2218590 0.9063488 0.8074738 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8847136899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000498 -0.000156 0.000342 Rot= 1.000000 0.000052 0.000010 0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101874468510E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.58D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.14D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.49D-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 -0.000535181 -0.000139897 0.000376980 2 6 -0.000768296 -0.000169662 0.000550915 3 6 -0.000696290 -0.000158046 0.000513910 4 1 -0.000042447 -0.000011201 0.000029450 5 1 -0.000071228 -0.000012959 0.000053840 6 1 -0.000083272 -0.000013457 0.000069506 7 8 0.001741123 0.000342358 -0.001280442 8 16 0.001748389 0.000497046 -0.001536006 9 8 0.000498148 0.000233918 0.000022960 10 6 -0.000500388 -0.000126063 0.000357303 11 1 -0.000038628 -0.000010157 0.000027522 12 6 -0.000457361 -0.000124006 0.000302435 13 6 -0.000139861 -0.000084852 0.000097069 14 1 0.000014212 -0.000011298 -0.000009239 15 1 -0.000013825 -0.000006919 0.000009373 16 6 -0.000405922 -0.000111108 0.000277723 17 6 -0.000224753 -0.000082028 0.000125916 18 1 -0.000014382 -0.000005898 0.000006401 19 1 -0.000010039 -0.000005771 0.000004383 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748389 RMS 0.000495583 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 = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003518454 at pt 71 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.62707 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105267 -1.300651 1.682969 2 6 0 -1.392242 -1.522021 -0.226497 3 6 0 -0.576396 -2.102897 0.674713 4 1 0 0.756607 -1.824177 2.381443 5 1 0 -0.389982 -3.175239 0.676230 6 1 0 -1.893857 -2.106153 -0.999186 7 8 0 1.225314 -0.741387 -1.530635 8 16 0 1.759426 0.197136 -0.625633 9 8 0 1.958713 1.591167 -0.582617 10 6 0 -0.072862 0.034395 1.736510 11 1 0 0.425931 0.647328 2.488294 12 6 0 -1.642698 -0.069278 -0.239620 13 6 0 -2.433925 0.470402 -1.181638 14 1 0 -2.649477 1.526680 -1.251647 15 1 0 -2.916470 -0.110109 -1.954437 16 6 0 -0.975837 0.743542 0.812253 17 6 0 -1.172266 2.066076 0.944244 18 1 0 -0.685531 2.667568 1.698350 19 1 0 -1.824610 2.642166 0.303657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.436719 0.000000 3 C 1.457684 1.347294 0.000000 4 H 1.089123 3.392669 2.183463 0.000000 5 H 2.184691 2.133676 1.088425 2.459225 0.000000 6 H 3.440826 1.090814 2.130176 4.305011 2.492309 7 O 3.448845 3.026841 3.156490 4.086132 3.661020 8 S 3.210803 3.612177 3.526630 3.759503 4.205676 9 O 4.114700 4.587773 4.653361 4.679240 5.460741 10 C 1.347941 2.831359 2.439053 2.135006 3.395072 11 H 2.132135 3.921979 3.443469 2.495817 4.308284 12 C 2.875415 1.474233 2.471561 3.963119 3.472042 13 C 4.217831 2.442774 3.676727 5.304728 4.573847 14 H 4.918779 3.453426 4.602429 6.002416 5.561481 15 H 4.876373 2.702322 4.044698 5.935435 4.764302 16 C 2.470963 2.526889 2.877618 3.472305 3.964665 17 C 3.675957 3.780670 4.219958 4.573857 5.306146 18 H 4.046278 4.664454 4.880275 4.766776 5.938895 19 H 4.601384 4.220006 4.920502 5.561304 6.003263 6 7 8 9 10 6 H 0.000000 7 O 3.445903 0.000000 8 S 4.334877 1.408946 0.000000 9 O 5.355931 2.622483 1.408860 0.000000 10 C 3.921990 3.600185 2.993908 3.453866 0.000000 11 H 5.012543 4.326584 3.417224 3.559599 1.090716 12 C 2.188351 3.216200 3.434302 3.980564 2.525910 13 C 2.638863 3.870433 4.238868 4.572768 3.778930 14 H 3.719163 4.498440 4.647365 4.656950 4.218405 15 H 2.437711 4.210997 4.870741 5.342625 4.661553 16 C 3.499261 3.541073 3.138111 3.357934 1.473942 17 C 4.658874 4.444689 3.814743 3.515661 2.442151 18 H 5.614728 5.069383 4.181118 3.654241 2.703778 19 H 4.924300 4.910711 4.437010 4.025371 3.452847 11 12 13 14 15 11 H 0.000000 12 C 3.497752 0.000000 13 C 4.656016 1.343388 0.000000 14 H 4.921235 2.141234 1.080318 0.000000 15 H 5.610991 2.136530 1.080306 1.801187 0.000000 16 C 2.187082 1.487217 2.485201 2.770209 3.485591 17 C 2.636507 2.486479 2.942335 2.700933 4.022484 18 H 2.437361 3.487438 4.022282 3.723063 5.102493 19 H 3.717116 2.771312 2.700727 2.084151 3.723730 16 17 18 19 16 C 0.000000 17 C 1.343542 0.000000 18 H 2.138065 1.080453 0.000000 19 H 2.140995 1.080640 1.800921 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2200907 0.8975518 0.8012076 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4069333524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000516 -0.000157 0.000357 Rot= 1.000000 0.000050 0.000010 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104473244409E-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=1.46D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=3.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.50D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.13D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.05D-09 Max=2.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000514413 -0.000130062 0.000365328 2 6 -0.000676966 -0.000147997 0.000484969 3 6 -0.000646841 -0.000144945 0.000479365 4 1 -0.000042357 -0.000010701 0.000030041 5 1 -0.000066638 -0.000011481 0.000050361 6 1 -0.000071695 -0.000011778 0.000058798 7 8 0.001579286 0.000324212 -0.001165278 8 16 0.001653072 0.000448708 -0.001427544 9 8 0.000463647 0.000205454 0.000000740 10 6 -0.000459742 -0.000114100 0.000327870 11 1 -0.000034942 -0.000009144 0.000024739 12 6 -0.000409290 -0.000111030 0.000270932 13 6 -0.000145730 -0.000081122 0.000100154 14 1 0.000009365 -0.000010396 -0.000006123 15 1 -0.000014080 -0.000006723 0.000009577 16 6 -0.000370985 -0.000100565 0.000253057 17 6 -0.000224691 -0.000077082 0.000129566 18 1 -0.000015682 -0.000005690 0.000007928 19 1 -0.000011317 -0.000005557 0.000005521 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653072 RMS 0.000457212 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 = 0.000000037 at pt 90 Maximum DWI gradient std dev = 0.003361578 at pt 71 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.93218 # 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 0.096635 -1.302671 1.689195 2 6 0 -1.403101 -1.524487 -0.218557 3 6 0 -0.587144 -2.105228 0.682540 4 1 0 0.747928 -1.826276 2.387611 5 1 0 -0.403135 -3.178006 0.686123 6 1 0 -1.907881 -2.109180 -0.988742 7 8 0 1.244564 -0.737612 -1.545208 8 16 0 1.769842 0.199852 -0.634434 9 8 0 1.964559 1.594009 -0.582696 10 6 0 -0.080514 0.032439 1.741970 11 1 0 0.419100 0.645525 2.493054 12 6 0 -1.649226 -0.071114 -0.235043 13 6 0 -2.436559 0.469072 -1.180033 14 1 0 -2.648403 1.525902 -1.252898 15 1 0 -2.919382 -0.111533 -1.952578 16 6 0 -0.981916 0.741812 0.816427 17 6 0 -1.176113 2.064856 0.946493 18 1 0 -0.688832 2.666502 1.700120 19 1 0 -1.827103 2.641223 0.304793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.436786 0.000000 3 C 1.457740 1.347227 0.000000 4 H 1.089097 3.392656 2.183460 0.000000 5 H 2.184675 2.133659 1.088451 2.459101 0.000000 6 H 3.440914 1.090804 2.130152 4.305011 2.492353 7 O 3.478275 3.064197 3.191926 4.110828 3.694493 8 S 3.233643 3.635088 3.550098 3.779188 4.227957 9 O 4.128121 4.604210 4.668657 4.690551 5.476130 10 C 1.347844 2.831417 2.438993 2.134945 3.394975 11 H 2.132050 3.922015 3.443418 2.495806 4.308185 12 C 2.875317 1.474158 2.471355 3.962985 3.471896 13 C 4.217655 2.442693 3.676484 5.304495 4.573678 14 H 4.918533 3.453333 4.602153 6.002122 5.561275 15 H 4.876235 2.702291 4.044502 5.935212 4.764189 16 C 2.470811 2.526797 2.877396 3.472184 3.964460 17 C 3.675831 3.780510 4.219734 4.573803 5.305930 18 H 4.046160 4.664321 4.880083 4.766758 5.938694 19 H 4.601264 4.219812 4.920263 5.561247 6.003043 6 7 8 9 10 6 H 0.000000 7 O 3.482638 0.000000 8 S 4.356927 1.408640 0.000000 9 O 5.373479 2.623219 1.408640 0.000000 10 C 3.922065 3.626893 3.016478 3.467693 0.000000 11 H 5.012598 4.347646 3.435740 3.570477 1.090694 12 C 2.188305 3.245732 3.452964 3.994113 2.525898 13 C 2.638839 3.891029 4.250173 4.581718 3.778849 14 H 3.719135 4.512664 4.654224 4.661891 4.218260 15 H 2.437766 4.230410 4.880910 5.351479 4.661500 16 C 3.499172 3.566963 3.157671 3.371275 1.473895 17 C 4.658669 4.463416 3.828345 3.524761 2.442098 18 H 5.614552 5.085092 4.192801 3.660870 2.703718 19 H 4.924031 4.926882 4.447522 4.032492 3.452797 11 12 13 14 15 11 H 0.000000 12 C 3.497721 0.000000 13 C 4.655910 1.343392 0.000000 14 H 4.921056 2.141225 1.080313 0.000000 15 H 5.610903 2.136552 1.080298 1.801159 0.000000 16 C 2.187051 1.487192 2.485202 2.770213 3.485593 17 C 2.636485 2.486410 2.942341 2.701006 4.022470 18 H 2.437336 3.487370 4.022255 3.723064 5.102453 19 H 3.717086 2.771252 2.700813 2.084437 3.723770 16 17 18 19 16 C 0.000000 17 C 1.343531 0.000000 18 H 2.138046 1.080451 0.000000 19 H 2.140998 1.080632 1.800899 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2183683 0.8887678 0.7949181 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9313342666 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000531 -0.000158 0.000370 Rot= 1.000000 0.000047 0.000011 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106860483812E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-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=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.42D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=2.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000492002 -0.000120213 0.000352801 2 6 -0.000595597 -0.000129414 0.000427026 3 6 -0.000596291 -0.000131891 0.000443650 4 1 -0.000041814 -0.000010093 0.000030211 5 1 -0.000061546 -0.000010103 0.000046500 6 1 -0.000061563 -0.000010373 0.000049620 7 8 0.001428769 0.000305388 -0.001060503 8 16 0.001562719 0.000405235 -0.001328819 9 8 0.000432320 0.000179577 -0.000019062 10 6 -0.000428215 -0.000104022 0.000306139 11 1 -0.000032589 -0.000008348 0.000023105 12 6 -0.000367464 -0.000099530 0.000244040 13 6 -0.000147444 -0.000076689 0.000101170 14 1 0.000005493 -0.000009460 -0.000003589 15 1 -0.000013828 -0.000006420 0.000009458 16 6 -0.000341731 -0.000091193 0.000233207 17 6 -0.000220996 -0.000071779 0.000130030 18 1 -0.000016490 -0.000005400 0.000008978 19 1 -0.000011728 -0.000005271 0.000006037 ------------------------------------------------------------------- Cartesian Forces: Max 0.001562719 RMS 0.000422067 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 = 0.000000035 at pt 33 Maximum DWI gradient std dev = 0.003230847 at pt 71 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.23729 # 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 0.087665 -1.304711 1.695718 2 6 0 -1.413486 -1.526836 -0.210962 3 6 0 -0.597879 -2.107523 0.690400 4 1 0 0.738642 -1.828427 2.394307 5 1 0 -0.416255 -3.180722 0.696030 6 1 0 -1.920894 -2.111987 -0.979055 7 8 0 1.263493 -0.733743 -1.559641 8 16 0 1.780547 0.202500 -0.643359 9 8 0 1.970496 1.596760 -0.583040 10 6 0 -0.088317 0.030500 1.747564 11 1 0 0.412069 0.643733 2.497981 12 6 0 -1.655622 -0.072900 -0.230559 13 6 0 -2.439407 0.467707 -1.178260 14 1 0 -2.647920 1.525014 -1.253699 15 1 0 -2.922442 -0.112989 -1.950591 16 6 0 -0.988033 0.740113 0.820633 17 6 0 -1.180200 2.063617 0.948924 18 1 0 -0.692566 2.665383 1.702221 19 1 0 -1.829822 2.640250 0.306091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.436847 0.000000 3 C 1.457786 1.347170 0.000000 4 H 1.089071 3.392644 2.183456 0.000000 5 H 2.184657 2.133645 1.088473 2.458990 0.000000 6 H 3.440990 1.090794 2.130133 4.305009 2.492397 7 O 3.507982 3.100669 3.227176 4.136122 3.727910 8 S 3.257118 3.657788 3.573798 3.799690 4.250423 9 O 4.142020 4.620241 4.684006 4.702549 5.491533 10 C 1.347756 2.831464 2.438933 2.134888 3.394880 11 H 2.131971 3.922039 3.443364 2.495792 4.308086 12 C 2.875231 1.474091 2.471169 3.962865 3.471765 13 C 4.217500 2.442618 3.676265 5.304287 4.573526 14 H 4.918316 3.453247 4.601904 6.001859 5.561090 15 H 4.876117 2.702262 4.044329 5.935015 4.764091 16 C 2.470669 2.526709 2.877188 3.472068 3.964266 17 C 3.675706 3.780358 4.219519 4.573739 5.305719 18 H 4.046041 4.664192 4.879895 4.766725 5.938493 19 H 4.601145 4.219630 4.920033 5.561180 6.002827 6 7 8 9 10 6 H 0.000000 7 O 3.518090 0.000000 8 S 4.378379 1.408356 0.000000 9 O 5.390227 2.623898 1.408431 0.000000 10 C 3.922122 3.653636 3.039530 3.481896 0.000000 11 H 5.012633 4.368828 3.454770 3.581850 1.090673 12 C 2.188263 3.274814 3.471816 4.007586 2.525887 13 C 2.638818 3.911573 4.261979 4.590893 3.778785 14 H 3.719109 4.527111 4.661853 4.667408 4.218142 15 H 2.437822 4.249733 4.891471 5.360437 4.661459 16 C 3.499083 3.592676 3.177630 3.384825 1.473852 17 C 4.658476 4.482159 3.842543 3.534368 2.442048 18 H 5.614383 5.100976 4.205213 3.668280 2.703660 19 H 4.923784 4.943013 4.458569 4.040030 3.452749 11 12 13 14 15 11 H 0.000000 12 C 3.497691 0.000000 13 C 4.655819 1.343396 0.000000 14 H 4.920904 2.141215 1.080309 0.000000 15 H 5.610828 2.136574 1.080290 1.801131 0.000000 16 C 2.187023 1.487169 2.485209 2.770225 3.485600 17 C 2.636469 2.486345 2.942353 2.701082 4.022463 18 H 2.437318 3.487306 4.022238 3.723078 5.102424 19 H 3.717060 2.771195 2.700895 2.084701 3.723809 16 17 18 19 16 C 0.000000 17 C 1.343521 0.000000 18 H 2.138027 1.080447 0.000000 19 H 2.141000 1.080624 1.800878 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2166812 0.8800058 0.7886145 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4580006972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000543 -0.000157 0.000381 Rot= 1.000000 0.000044 0.000013 0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109054974059E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-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=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=4.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.26D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=3.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.35D-08 Max=6.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.11D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.99D-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 -0.000468995 -0.000110668 0.000340000 2 6 -0.000522905 -0.000113390 0.000375998 3 6 -0.000545996 -0.000119164 0.000407951 4 1 -0.000040981 -0.000009418 0.000030083 5 1 -0.000056208 -0.000008879 0.000042466 6 1 -0.000052652 -0.000009187 0.000041738 7 8 0.001290130 0.000286364 -0.000966102 8 16 0.001476699 0.000366079 -0.001238934 9 8 0.000403804 0.000156091 -0.000036446 10 6 -0.000403886 -0.000095323 0.000290395 11 1 -0.000031232 -0.000007689 0.000022353 12 6 -0.000330855 -0.000089248 0.000221007 13 6 -0.000146055 -0.000071910 0.000100730 14 1 0.000002400 -0.000008522 -0.000001515 15 1 -0.000013209 -0.000006055 0.000009112 16 6 -0.000317055 -0.000082785 0.000217222 17 6 -0.000214602 -0.000066297 0.000128182 18 1 -0.000016926 -0.000005060 0.000009668 19 1 -0.000011478 -0.000004938 0.000006093 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476699 RMS 0.000389964 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 = 0.000000035 at pt 35 Maximum DWI gradient std dev = 0.003125084 at pt 71 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.54240 # 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 0.078378 -1.306762 1.702538 2 6 0 -1.423387 -1.529069 -0.203706 3 6 0 -0.608521 -2.109768 0.698243 4 1 0 0.728780 -1.830615 2.401521 5 1 0 -0.429192 -3.183361 0.705846 6 1 0 -1.932897 -2.114588 -0.970114 7 8 0 1.282059 -0.729794 -1.573932 8 16 0 1.791528 0.205076 -0.652418 9 8 0 1.976531 1.599411 -0.583661 10 6 0 -0.096357 0.028571 1.753373 11 1 0 0.404660 0.641931 2.503233 12 6 0 -1.661898 -0.074637 -0.226147 13 6 0 -2.442433 0.466321 -1.176331 14 1 0 -2.647986 1.524036 -1.254071 15 1 0 -2.925581 -0.114458 -1.948518 16 6 0 -0.994224 0.738442 0.824911 17 6 0 -1.184487 2.062373 0.951509 18 1 0 -0.696696 2.664230 1.704625 19 1 0 -1.832660 2.639273 0.307468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.436901 0.000000 3 C 1.457826 1.347119 0.000000 4 H 1.089046 3.392633 2.183450 0.000000 5 H 2.184638 2.133632 1.088493 2.458889 0.000000 6 H 3.441057 1.090785 2.130119 4.305006 2.492437 7 O 3.537937 3.136207 3.262116 4.161989 3.761085 8 S 3.281213 3.680255 3.597641 3.820996 4.272935 9 O 4.156385 4.635860 4.699338 4.715217 5.506835 10 C 1.347676 2.831503 2.438873 2.134834 3.394789 11 H 2.131896 3.922055 3.443308 2.495773 4.307989 12 C 2.875156 1.474030 2.471004 3.962756 3.471648 13 C 4.217369 2.442547 3.676071 5.304105 4.573391 14 H 4.918132 3.453167 4.601682 6.001632 5.560926 15 H 4.876019 2.702235 4.044177 5.934844 4.764007 16 C 2.470539 2.526626 2.876997 3.471958 3.964085 17 C 3.675588 3.780219 4.219318 4.573673 5.305520 18 H 4.045927 4.664071 4.879716 4.766684 5.938302 19 H 4.601031 4.219465 4.919819 5.561109 6.002624 6 7 8 9 10 6 H 0.000000 7 O 3.552209 0.000000 8 S 4.399217 1.408094 0.000000 9 O 5.406178 2.624524 1.408234 0.000000 10 C 3.922166 3.680503 3.063183 3.496588 0.000000 11 H 5.012654 4.390300 3.474533 3.593948 1.090650 12 C 2.188224 3.303428 3.490859 4.020997 2.525880 13 C 2.638796 3.931999 4.274244 4.600261 3.778739 14 H 3.719082 4.541730 4.670217 4.673466 4.218050 15 H 2.437871 4.268862 4.902356 5.369440 4.661433 16 C 3.498999 3.618235 3.198030 3.398636 1.473813 17 C 4.658299 4.500878 3.857305 3.544449 2.442001 18 H 5.614224 5.117011 4.218334 3.676443 2.703605 19 H 4.923561 4.959007 4.470060 4.047884 3.452704 11 12 13 14 15 11 H 0.000000 12 C 3.497663 0.000000 13 C 4.655746 1.343399 0.000000 14 H 4.920781 2.141203 1.080304 0.000000 15 H 5.610767 2.136595 1.080281 1.801105 0.000000 16 C 2.186997 1.487147 2.485222 2.770244 3.485610 17 C 2.636454 2.486284 2.942366 2.701151 4.022457 18 H 2.437304 3.487246 4.022227 3.723097 5.102400 19 H 3.717037 2.771139 2.700964 2.084925 3.723840 16 17 18 19 16 C 0.000000 17 C 1.343511 0.000000 18 H 2.138008 1.080441 0.000000 19 H 2.141001 1.080616 1.800857 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2150186 0.8712757 0.7823069 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9870416252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000552 -0.000155 0.000391 Rot= 1.000000 0.000041 0.000016 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111074443107E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.27D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.09D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=2.42D-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 -0.000446237 -0.000101627 0.000327450 2 6 -0.000457748 -0.000099482 0.000330919 3 6 -0.000497072 -0.000106982 0.000373213 4 1 -0.000039996 -0.000008722 0.000029762 5 1 -0.000050817 -0.000007826 0.000038420 6 1 -0.000044761 -0.000008171 0.000034947 7 8 0.001163646 0.000267570 -0.000881788 8 16 0.001394415 0.000330741 -0.001157045 9 8 0.000377799 0.000134789 -0.000051469 10 6 -0.000385034 -0.000087622 0.000279093 11 1 -0.000030600 -0.000007111 0.000022234 12 6 -0.000298547 -0.000080003 0.000201184 13 6 -0.000142491 -0.000067014 0.000099324 14 1 -0.000000082 -0.000007609 0.000000191 15 1 -0.000012344 -0.000005663 0.000008630 16 6 -0.000295952 -0.000075191 0.000204248 17 6 -0.000206349 -0.000060792 0.000124760 18 1 -0.000017074 -0.000004689 0.000010077 19 1 -0.000010755 -0.000004595 0.000005851 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394415 RMS 0.000360710 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.003048717 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.84751 # 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 0.068789 -1.308814 1.709658 2 6 0 -1.432782 -1.531189 -0.196794 3 6 0 -0.618996 -2.111949 0.706025 4 1 0 0.718363 -1.832826 2.409253 5 1 0 -0.441812 -3.185901 0.715479 6 1 0 -1.943875 -2.116990 -0.961918 7 8 0 1.300231 -0.725779 -1.588093 8 16 0 1.802767 0.207572 -0.661616 9 8 0 1.982665 1.601953 -0.584562 10 6 0 -0.104708 0.026644 1.759470 11 1 0 0.396713 0.640101 2.508948 12 6 0 -1.668055 -0.076326 -0.221792 13 6 0 -2.445606 0.464922 -1.174259 14 1 0 -2.648571 1.522982 -1.254025 15 1 0 -2.928735 -0.115928 -1.946392 16 6 0 -1.000515 0.736796 0.829290 17 6 0 -1.188940 2.061139 0.954226 18 1 0 -0.701190 2.663059 1.707307 19 1 0 -1.835524 2.638318 0.308851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.436950 0.000000 3 C 1.457859 1.347075 0.000000 4 H 1.089022 3.392623 2.183444 0.000000 5 H 2.184619 2.133620 1.088511 2.458798 0.000000 6 H 3.441117 1.090777 2.130109 4.305003 2.492474 7 O 3.568128 3.170766 3.296646 4.188423 3.793857 8 S 3.305911 3.702448 3.621540 3.843096 4.295367 9 O 4.171203 4.651045 4.714587 4.728540 5.521933 10 C 1.347602 2.831536 2.438815 2.134782 3.394702 11 H 2.131822 3.922065 3.443251 2.495750 4.307893 12 C 2.875092 1.473976 2.470856 3.962661 3.471542 13 C 4.217263 2.442481 3.675900 5.303952 4.573272 14 H 4.917980 3.453092 4.601488 6.001441 5.560783 15 H 4.875944 2.702209 4.044046 5.934703 4.763935 16 C 2.470421 2.526551 2.876821 3.471856 3.963919 17 C 3.675478 3.780096 4.219135 4.573606 5.305339 18 H 4.045819 4.663963 4.879552 4.766638 5.938125 19 H 4.600926 4.219321 4.919626 5.561039 6.002442 6 7 8 9 10 6 H 0.000000 7 O 3.584939 0.000000 8 S 4.419400 1.407851 0.000000 9 O 5.421316 2.625096 1.408048 0.000000 10 C 3.922201 3.707583 3.087532 3.511867 0.000000 11 H 5.012665 4.412223 3.495218 3.606967 1.090628 12 C 2.188190 3.331560 3.510078 4.034351 2.525877 13 C 2.638768 3.952256 4.286922 4.609791 3.778711 14 H 3.719049 4.556487 4.679280 4.680039 4.217987 15 H 2.437907 4.287709 4.913492 5.378434 4.661423 16 C 3.498921 3.643666 3.218893 3.412747 1.473778 17 C 4.658143 4.519543 3.872592 3.554969 2.441955 18 H 5.614081 5.133184 4.232141 3.685334 2.703552 19 H 4.923368 4.974787 4.481907 4.055959 3.452660 11 12 13 14 15 11 H 0.000000 12 C 3.497638 0.000000 13 C 4.655693 1.343402 0.000000 14 H 4.920690 2.141192 1.080300 0.000000 15 H 5.610725 2.136616 1.080272 1.801080 0.000000 16 C 2.186972 1.487128 2.485239 2.770267 3.485625 17 C 2.636438 2.486227 2.942374 2.701204 4.022448 18 H 2.437289 3.487188 4.022216 3.723111 5.102376 19 H 3.717012 2.771086 2.701012 2.085090 3.723855 16 17 18 19 16 C 0.000000 17 C 1.343502 0.000000 18 H 2.137990 1.080435 0.000000 19 H 2.141001 1.080609 1.800835 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2133706 0.8625883 0.7760061 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5186213892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000559 -0.000153 0.000400 Rot= 1.000000 0.000038 0.000019 0.000029 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112935570874E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.49D-07 Max=2.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.08D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.94D-09 Max=2.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000424317 -0.000093217 0.000315460 2 6 -0.000399139 -0.000087334 0.000290956 3 6 -0.000450341 -0.000095481 0.000340162 4 1 -0.000038972 -0.000008031 0.000029321 5 1 -0.000045545 -0.000006938 0.000034504 6 1 -0.000037715 -0.000007281 0.000029079 7 8 0.001049280 0.000249338 -0.000807016 8 16 0.001315329 0.000298756 -0.001082385 9 8 0.000354051 0.000115517 -0.000064209 10 6 -0.000370236 -0.000080664 0.000270974 11 1 -0.000030464 -0.000006599 0.000022512 12 6 -0.000269780 -0.000071660 0.000183992 13 6 -0.000137515 -0.000062167 0.000097339 14 1 -0.000002089 -0.000006732 0.000001608 15 1 -0.000011336 -0.000005257 0.000008083 16 6 -0.000277575 -0.000068280 0.000193569 17 6 -0.000196908 -0.000055391 0.000120338 18 1 -0.000017027 -0.000004308 0.000010280 19 1 -0.000009702 -0.000004272 0.000005432 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315329 RMS 0.000334101 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 = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.003007407 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 9.15262 # 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 0.058909 -1.310857 1.717084 2 6 0 -1.441644 -1.533194 -0.190233 3 6 0 -0.629242 -2.114054 0.713709 4 1 0 0.707401 -1.835049 2.417510 5 1 0 -0.454001 -3.188325 0.724856 6 1 0 -1.953799 -2.119200 -0.954477 7 8 0 1.317990 -0.721714 -1.602137 8 16 0 1.814233 0.209984 -0.670956 9 8 0 1.988899 1.604379 -0.585745 10 6 0 -0.113430 0.024719 1.765914 11 1 0 0.388099 0.638231 2.515241 12 6 0 -1.674092 -0.077967 -0.217481 13 6 0 -2.448900 0.463520 -1.172051 14 1 0 -2.649655 1.521864 -1.253566 15 1 0 -2.931852 -0.117385 -1.944240 16 6 0 -1.006923 0.735177 0.833796 17 6 0 -1.193526 2.059926 0.957055 18 1 0 -0.706019 2.661886 1.710251 19 1 0 -1.838330 2.637404 0.310179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.436995 0.000000 3 C 1.457888 1.347036 0.000000 4 H 1.088998 3.392614 2.183437 0.000000 5 H 2.184600 2.133609 1.088527 2.458716 0.000000 6 H 3.441170 1.090769 2.130100 4.305000 2.492506 7 O 3.598556 3.204303 3.330686 4.215436 3.826097 8 S 3.331194 3.724312 3.645411 3.865988 4.317601 9 O 4.186464 4.665771 4.729692 4.742515 5.536735 10 C 1.347534 2.831564 2.438759 2.134731 3.394619 11 H 2.131751 3.922069 3.443192 2.495720 4.307799 12 C 2.875039 1.473927 2.470724 3.962578 3.471448 13 C 4.217181 2.442417 3.675750 5.303829 4.573166 14 H 4.917864 3.453020 4.601320 6.001291 5.560659 15 H 4.875891 2.702180 4.043933 5.934593 4.763874 16 C 2.470313 2.526484 2.876661 3.471760 3.963767 17 C 3.675379 3.779992 4.218975 4.573542 5.305181 18 H 4.045720 4.663869 4.879406 4.766592 5.937970 19 H 4.600832 4.219201 4.919460 5.560973 6.002286 6 7 8 9 10 6 H 0.000000 7 O 3.616219 0.000000 8 S 4.438868 1.407627 0.000000 9 O 5.435612 2.625619 1.407873 0.000000 10 C 3.922229 3.734956 3.112643 3.527806 0.000000 11 H 5.012669 4.434743 3.516974 3.621066 1.090605 12 C 2.188158 3.359202 3.529443 4.047642 2.525879 13 C 2.638732 3.972306 4.299963 4.619456 3.778704 14 H 3.719008 4.571363 4.689004 4.687107 4.217954 15 H 2.437926 4.306206 4.924809 5.387371 4.661431 16 C 3.498852 3.668995 3.240221 3.427180 1.473745 17 C 4.658011 4.538138 3.888357 3.565892 2.441911 18 H 5.613958 5.149493 4.246604 3.694929 2.703500 19 H 4.923208 4.990289 4.494019 4.064173 3.452617 11 12 13 14 15 11 H 0.000000 12 C 3.497618 0.000000 13 C 4.655664 1.343406 0.000000 14 H 4.920636 2.141181 1.080296 0.000000 15 H 5.610704 2.136636 1.080263 1.801056 0.000000 16 C 2.186948 1.487111 2.485260 2.770293 3.485641 17 C 2.636418 2.486174 2.942374 2.701234 4.022433 18 H 2.437270 3.487135 4.022202 3.723114 5.102351 19 H 3.716985 2.771035 2.701032 2.085180 3.723850 16 17 18 19 16 C 0.000000 17 C 1.343493 0.000000 18 H 2.137973 1.080428 0.000000 19 H 2.141000 1.080602 1.800813 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2117281 0.8539554 0.7697236 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0529748603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000564 -0.000149 0.000409 Rot= 1.000000 0.000035 0.000023 0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114653904672E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.12D-08 Max=6.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.07D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=2.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000403615 -0.000085496 0.000304196 2 6 -0.000346273 -0.000076679 0.000255454 3 6 -0.000406360 -0.000084731 0.000309271 4 1 -0.000037980 -0.000007360 0.000028799 5 1 -0.000040502 -0.000006185 0.000030806 6 1 -0.000031382 -0.000006474 0.000024011 7 8 0.000946735 0.000231952 -0.000741058 8 16 0.001238914 0.000269710 -0.001014171 9 8 0.000332362 0.000098109 -0.000074794 10 6 -0.000358298 -0.000074278 0.000264975 11 1 -0.000030655 -0.000006146 0.000022990 12 6 -0.000243912 -0.000064108 0.000168951 13 6 -0.000131708 -0.000057465 0.000095034 14 1 -0.000003738 -0.000005910 0.000002800 15 1 -0.000010256 -0.000004849 0.000007519 16 6 -0.000261257 -0.000061964 0.000184604 17 6 -0.000186805 -0.000050198 0.000115341 18 1 -0.000016848 -0.000003934 0.000010332 19 1 -0.000008423 -0.000003993 0.000004940 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238914 RMS 0.000309911 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 = 0.000000027 at pt 45 Maximum DWI gradient std dev = 0.003011839 at pt 95 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 9.45772 # 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 0.048744 -1.312883 1.724822 2 6 0 -1.449943 -1.535081 -0.184030 3 6 0 -0.639203 -2.116074 0.721268 4 1 0 0.695893 -1.837276 2.426306 5 1 0 -0.465666 -3.190619 0.733920 6 1 0 -1.962632 -2.121220 -0.947805 7 8 0 1.335328 -0.717610 -1.616085 8 16 0 1.825888 0.212305 -0.680435 9 8 0 1.995230 1.606676 -0.587209 10 6 0 -0.122569 0.022793 1.772752 11 1 0 0.378715 0.636313 2.522203 12 6 0 -1.679998 -0.079556 -0.213208 13 6 0 -2.452291 0.462122 -1.169711 14 1 0 -2.651224 1.520693 -1.252694 15 1 0 -2.934890 -0.118820 -1.942081 16 6 0 -1.013456 0.733586 0.838445 17 6 0 -1.198215 2.058746 0.959979 18 1 0 -0.711158 2.660723 1.713441 19 1 0 -1.841006 2.636549 0.311405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.437037 0.000000 3 C 1.457912 1.347002 0.000000 4 H 1.088976 3.392607 2.183430 0.000000 5 H 2.184581 2.133597 1.088540 2.458643 0.000000 6 H 3.441218 1.090762 2.130093 4.304998 2.492533 7 O 3.629230 3.236784 3.364178 4.243048 3.857703 8 S 3.357037 3.745777 3.669168 3.889667 4.339528 9 O 4.202157 4.680001 4.744600 4.757137 5.551165 10 C 1.347471 2.831588 2.438706 2.134682 3.394540 11 H 2.131681 3.922071 3.443132 2.495684 4.307707 12 C 2.874997 1.473883 2.470609 3.962508 3.471364 13 C 4.217126 2.442354 3.675621 5.303738 4.573074 14 H 4.917782 3.452951 4.601177 6.001181 5.560553 15 H 4.875862 2.702148 4.043838 5.934515 4.763821 16 C 2.470217 2.526426 2.876519 3.471672 3.963632 17 C 3.675293 3.779910 4.218839 4.573482 5.305050 18 H 4.045631 4.663794 4.879281 4.766546 5.937839 19 H 4.600752 4.219110 4.919324 5.560915 6.002163 6 7 8 9 10 6 H 0.000000 7 O 3.645992 0.000000 8 S 4.457545 1.407421 0.000000 9 O 5.449029 2.626093 1.407707 0.000000 10 C 3.922251 3.762696 3.138554 3.544457 0.000000 11 H 5.012669 4.457987 3.539912 3.636368 1.090582 12 C 2.188129 3.386351 3.548904 4.060857 2.525885 13 C 2.638687 3.992127 4.313307 4.629229 3.778718 14 H 3.718957 4.586354 4.699350 4.694657 4.217952 15 H 2.437924 4.324301 4.936233 5.396212 4.661457 16 C 3.498792 3.694249 3.261994 3.441943 1.473715 17 C 4.657906 4.556654 3.904548 3.577185 2.441867 18 H 5.613858 5.165945 4.261689 3.705205 2.703447 19 H 4.923086 5.005467 4.506308 4.072450 3.452576 11 12 13 14 15 11 H 0.000000 12 C 3.497605 0.000000 13 C 4.655660 1.343410 0.000000 14 H 4.920620 2.141169 1.080292 0.000000 15 H 5.610707 2.136655 1.080254 1.801034 0.000000 16 C 2.186925 1.487095 2.485283 2.770322 3.485660 17 C 2.636393 2.486125 2.942362 2.701233 4.022410 18 H 2.437244 3.487084 4.022183 3.723101 5.102321 19 H 3.716952 2.770987 2.701020 2.085184 3.723821 16 17 18 19 16 C 0.000000 17 C 1.343486 0.000000 18 H 2.137957 1.080419 0.000000 19 H 2.141000 1.080595 1.800790 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2100840 0.8453901 0.7634715 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5904038542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000567 -0.000145 0.000417 Rot= 1.000000 0.000032 0.000026 0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116243730263E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.42D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.05D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.90D-09 Max=2.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000384309 -0.000078482 0.000293665 2 6 -0.000298499 -0.000067292 0.000223870 3 6 -0.000365435 -0.000074734 0.000280808 4 1 -0.000037069 -0.000006721 0.000028210 5 1 -0.000035766 -0.000005536 0.000027389 6 1 -0.000025649 -0.000005712 0.000019652 7 8 0.000855459 0.000215598 -0.000683067 8 16 0.001164710 0.000243218 -0.000951600 9 8 0.000312558 0.000082448 -0.000083381 10 6 -0.000348269 -0.000068354 0.000260246 11 1 -0.000031053 -0.000005762 0.000023503 12 6 -0.000220471 -0.000057279 0.000155681 13 6 -0.000125492 -0.000052970 0.000092581 14 1 -0.000005095 -0.000005159 0.000003803 15 1 -0.000009165 -0.000004444 0.000006982 16 6 -0.000246447 -0.000056167 0.000176870 17 6 -0.000176416 -0.000045292 0.000110072 18 1 -0.000016585 -0.000003576 0.000010265 19 1 -0.000007005 -0.000003783 0.000004453 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164710 RMS 0.000287896 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 = 0.000000024 at pt 47 Maximum DWI gradient std dev = 0.003068379 at pt 95 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 9.76283 # 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 0.038301 -1.314887 1.732881 2 6 0 -1.457646 -1.536849 -0.178195 3 6 0 -0.648836 -2.118001 0.728680 4 1 0 0.683837 -1.839498 2.435652 5 1 0 -0.476733 -3.192773 0.742628 6 1 0 -1.970331 -2.123051 -0.941917 7 8 0 1.352246 -0.713481 -1.629962 8 16 0 1.837684 0.214530 -0.690043 9 8 0 2.001659 1.608837 -0.588946 10 6 0 -0.132154 0.020869 1.780016 11 1 0 0.368487 0.634344 2.529900 12 6 0 -1.685761 -0.081091 -0.208970 13 6 0 -2.455761 0.460735 -1.167243 14 1 0 -2.653267 1.519475 -1.251409 15 1 0 -2.937813 -0.120227 -1.939927 16 6 0 -1.020114 0.732027 0.843248 17 6 0 -1.202978 2.057607 0.962986 18 1 0 -0.716583 2.659580 1.716866 19 1 0 -1.843492 2.635766 0.312490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.437075 0.000000 3 C 1.457933 1.346973 0.000000 4 H 1.088954 3.392602 2.183423 0.000000 5 H 2.184563 2.133586 1.088553 2.458579 0.000000 6 H 3.441260 1.090756 2.130087 4.304995 2.492555 7 O 3.660172 3.268189 3.397087 4.271289 3.888603 8 S 3.383409 3.766765 3.692730 3.914123 4.361053 9 O 4.218272 4.693703 4.759263 4.772406 5.565157 10 C 1.347413 2.831609 2.438654 2.134635 3.394467 11 H 2.131611 3.922069 3.443072 2.495641 4.307617 12 C 2.874965 1.473844 2.470507 3.962451 3.471289 13 C 4.217096 2.442293 3.675512 5.303679 4.572995 14 H 4.917737 3.452885 4.601058 6.001115 5.560464 15 H 4.875857 2.702112 4.043758 5.934470 4.763775 16 C 2.470131 2.526377 2.876393 3.471591 3.963514 17 C 3.675218 3.779851 4.218730 4.573428 5.304948 18 H 4.045553 4.663738 4.879179 4.766501 5.937736 19 H 4.600687 4.219049 4.919220 5.560864 6.002076 6 7 8 9 10 6 H 0.000000 7 O 3.674209 0.000000 8 S 4.475344 1.407232 0.000000 9 O 5.461527 2.626521 1.407551 0.000000 10 C 3.922271 3.790866 3.165273 3.561850 0.000000 11 H 5.012665 4.482061 3.564101 3.652956 1.090559 12 C 2.188102 3.413008 3.568401 4.073979 2.525897 13 C 2.638629 4.011710 4.326894 4.639090 3.778753 14 H 3.718896 4.601471 4.710271 4.702677 4.217981 15 H 2.437899 4.341962 4.947690 5.404923 4.661502 16 C 3.498742 3.719457 3.284173 3.457034 1.473687 17 C 4.657831 4.575094 3.921104 3.588813 2.441824 18 H 5.613784 5.182553 4.277354 3.716135 2.703394 19 H 4.923004 5.020291 4.518685 4.080730 3.452535 11 12 13 14 15 11 H 0.000000 12 C 3.497598 0.000000 13 C 4.655684 1.343415 0.000000 14 H 4.920645 2.141158 1.080289 0.000000 15 H 5.610735 2.136674 1.080245 1.801013 0.000000 16 C 2.186904 1.487081 2.485309 2.770352 3.485680 17 C 2.636361 2.486079 2.942337 2.701198 4.022377 18 H 2.437208 3.487037 4.022157 3.723068 5.102286 19 H 3.716914 2.770941 2.700971 2.085094 3.723764 16 17 18 19 16 C 0.000000 17 C 1.343480 0.000000 18 H 2.137943 1.080410 0.000000 19 H 2.141000 1.080589 1.800768 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2084326 0.8369059 0.7572618 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1312634614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000567 -0.000141 0.000424 Rot= 1.000000 0.000030 0.000030 0.000020 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117717945740E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.01D-06 Max=4.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.84D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.98D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.88D-09 Max=2.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000366393 -0.000072146 0.000283740 2 6 -0.000255310 -0.000059009 0.000195783 3 6 -0.000327692 -0.000065467 0.000254859 4 1 -0.000036263 -0.000006113 0.000027549 5 1 -0.000031376 -0.000004948 0.000024285 6 1 -0.000020429 -0.000004957 0.000015941 7 8 0.000774730 0.000200421 -0.000632118 8 16 0.001092269 0.000218934 -0.000893861 9 8 0.000294494 0.000068414 -0.000090156 10 6 -0.000339405 -0.000062838 0.000256122 11 1 -0.000031562 -0.000005458 0.000023922 12 6 -0.000199101 -0.000051121 0.000143872 13 6 -0.000119136 -0.000048717 0.000090059 14 1 -0.000006219 -0.000004498 0.000004656 15 1 -0.000008099 -0.000004040 0.000006493 16 6 -0.000232750 -0.000050841 0.000170008 17 6 -0.000165986 -0.000040717 0.000104719 18 1 -0.000016266 -0.000003243 0.000010100 19 1 -0.000005507 -0.000003657 0.000004028 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092269 RMS 0.000267801 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 = 0.000000020 at pt 55 Maximum DWI gradient std dev = 0.003183962 at pt 143 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.06793 # 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 0.027585 -1.316863 1.741264 2 6 0 -1.464726 -1.538495 -0.172737 3 6 0 -0.658104 -2.119829 0.735931 4 1 0 0.671230 -1.841710 2.445560 5 1 0 -0.487149 -3.194780 0.750953 6 1 0 -1.976861 -2.124694 -0.936822 7 8 0 1.368762 -0.709337 -1.643795 8 16 0 1.849564 0.216654 -0.699768 9 8 0 2.008182 1.610852 -0.590947 10 6 0 -0.142201 0.018949 1.787726 11 1 0 0.357366 0.632325 2.538374 12 6 0 -1.691366 -0.082569 -0.204766 13 6 0 -2.459293 0.459363 -1.164649 14 1 0 -2.655776 1.518219 -1.249709 15 1 0 -2.940596 -0.121599 -1.937786 16 6 0 -1.026891 0.730504 0.848210 17 6 0 -1.207788 2.056517 0.966064 18 1 0 -0.722270 2.658466 1.720514 19 1 0 -1.845740 2.635066 0.313407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.437111 0.000000 3 C 1.457950 1.346946 0.000000 4 H 1.088934 3.392598 2.183417 0.000000 5 H 2.184546 2.133574 1.088564 2.458522 0.000000 6 H 3.441299 1.090751 2.130081 4.304994 2.492572 7 O 3.691405 3.298510 3.429398 4.300191 3.918756 8 S 3.410267 3.787193 3.716017 3.939342 4.382089 9 O 4.234795 4.706844 4.773643 4.788319 5.578662 10 C 1.347360 2.831628 2.438606 2.134589 3.394398 11 H 2.131543 3.922066 3.443012 2.495592 4.307530 12 C 2.874945 1.473809 2.470419 3.962407 3.471224 13 C 4.217093 2.442232 3.675421 5.303652 4.572926 14 H 4.917727 3.452821 4.600963 6.001092 5.560392 15 H 4.875876 2.702072 4.043694 5.934458 4.763735 16 C 2.470056 2.526339 2.876284 3.471517 3.963412 17 C 3.675156 3.779815 4.218647 4.573379 5.304877 18 H 4.045485 4.663703 4.879101 4.766458 5.937661 19 H 4.600637 4.219019 4.919149 5.560822 6.002026 6 7 8 9 10 6 H 0.000000 7 O 3.700843 0.000000 8 S 4.492175 1.407060 0.000000 9 O 5.473070 2.626904 1.407405 0.000000 10 C 3.922288 3.819522 3.192780 3.579999 0.000000 11 H 5.012660 4.507052 3.589568 3.670880 1.090537 12 C 2.188078 3.439189 3.587862 4.086988 2.525914 13 C 2.638560 4.031060 4.340654 4.649021 3.778809 14 H 3.718822 4.616732 4.721716 4.711163 4.218043 15 H 2.437849 4.359178 4.959107 5.413481 4.661567 16 C 3.498705 3.744647 3.306701 3.472442 1.473662 17 C 4.657786 4.593465 3.937956 3.600746 2.441780 18 H 5.613738 5.199335 4.293547 3.727696 2.703340 19 H 4.922964 5.034749 4.531061 4.088960 3.452496 11 12 13 14 15 11 H 0.000000 12 C 3.497599 0.000000 13 C 4.655735 1.343420 0.000000 14 H 4.920713 2.141148 1.080285 0.000000 15 H 5.610791 2.136693 1.080236 1.800993 0.000000 16 C 2.186885 1.487069 2.485336 2.770384 3.485702 17 C 2.636321 2.486038 2.942296 2.701127 4.022333 18 H 2.437162 3.486994 4.022122 3.723014 5.102244 19 H 3.716870 2.770898 2.700885 2.084907 3.723678 16 17 18 19 16 C 0.000000 17 C 1.343475 0.000000 18 H 2.137930 1.080400 0.000000 19 H 2.141000 1.080584 1.800744 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2067708 0.8285160 0.7511062 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6759359021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000567 -0.000136 0.000432 Rot= 1.000000 0.000027 0.000035 0.000016 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119087973014E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.71D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.91D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=9.94D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.86D-09 Max=2.34D-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 -0.000349750 -0.000066459 0.000274233 2 6 -0.000216305 -0.000051684 0.000170849 3 6 -0.000293092 -0.000056876 0.000231374 4 1 -0.000035559 -0.000005539 0.000026794 5 1 -0.000027348 -0.000004392 0.000021507 6 1 -0.000015665 -0.000004181 0.000012838 7 8 0.000703668 0.000186476 -0.000587295 8 16 0.001021236 0.000196548 -0.000840121 9 8 0.000278038 0.000055928 -0.000095315 10 6 -0.000331143 -0.000057668 0.000252085 11 1 -0.000032118 -0.000005247 0.000024152 12 6 -0.000179533 -0.000045583 0.000133281 13 6 -0.000112807 -0.000044724 0.000087515 14 1 -0.000007142 -0.000003944 0.000005369 15 1 -0.000007076 -0.000003636 0.000006061 16 6 -0.000219856 -0.000045956 0.000163736 17 6 -0.000155661 -0.000036503 0.000099385 18 1 -0.000015915 -0.000002941 0.000009856 19 1 -0.000003969 -0.000003619 0.000003696 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021236 RMS 0.000249370 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 = 0.000000017 at pt 59 Maximum DWI gradient std dev = 0.003365247 at pt 143 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.37303 # 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 0.016603 -1.318805 1.749973 2 6 0 -1.471159 -1.540017 -0.167657 3 6 0 -0.666983 -2.121553 0.743013 4 1 0 0.658071 -1.843909 2.456031 5 1 0 -0.496875 -3.196637 0.758881 6 1 0 -1.982195 -2.126149 -0.932523 7 8 0 1.384900 -0.705186 -1.657614 8 16 0 1.861469 0.218672 -0.709591 9 8 0 2.014803 1.612713 -0.593203 10 6 0 -0.152717 0.017034 1.795889 11 1 0 0.345327 0.630258 2.547644 12 6 0 -1.696799 -0.083988 -0.200599 13 6 0 -2.462872 0.458011 -1.161932 14 1 0 -2.658742 1.516929 -1.247598 15 1 0 -2.943222 -0.122932 -1.935664 16 6 0 -1.033776 0.729020 0.853328 17 6 0 -1.212621 2.055482 0.969202 18 1 0 -0.728196 2.657387 1.724374 19 1 0 -1.847709 2.634453 0.314140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.437144 0.000000 3 C 1.457965 1.346923 0.000000 4 H 1.088914 3.392596 2.183411 0.000000 5 H 2.184530 2.133563 1.088574 2.458473 0.000000 6 H 3.441334 1.090747 2.130077 4.304993 2.492583 7 O 3.722958 3.327761 3.461117 4.329787 3.948146 8 S 3.437561 3.806979 3.738955 3.965296 4.402560 9 O 4.251715 4.719399 4.787712 4.804871 5.591646 10 C 1.347310 2.831644 2.438560 2.134544 3.394335 11 H 2.131475 3.922062 3.442953 2.495536 4.307447 12 C 2.874935 1.473778 2.470343 3.962375 3.471167 13 C 4.217115 2.442171 3.675348 5.303657 4.572868 14 H 4.917752 3.452760 4.600890 6.001112 5.560336 15 H 4.875919 2.702027 4.043644 5.934480 4.763701 16 C 2.469991 2.526310 2.876190 3.471450 3.963327 17 C 3.675106 3.779802 4.218590 4.573336 5.304835 18 H 4.045428 4.663687 4.879045 4.766416 5.937616 19 H 4.600601 4.219019 4.919110 5.560788 6.002013 6 7 8 9 10 6 H 0.000000 7 O 3.725886 0.000000 8 S 4.507953 1.406904 0.000000 9 O 5.483632 2.627243 1.407269 0.000000 10 C 3.922303 3.848708 3.221030 3.598902 0.000000 11 H 5.012654 4.533025 3.616306 3.690160 1.090516 12 C 2.188055 3.464917 3.607207 4.099868 2.525937 13 C 2.638477 4.050195 4.354517 4.659009 3.778886 14 H 3.718737 4.632165 4.733627 4.720109 4.218134 15 H 2.437774 4.375954 4.970412 5.421870 4.661651 16 C 3.498678 3.769850 3.329506 3.488151 1.473638 17 C 4.657772 4.611786 3.955028 3.612952 2.441736 18 H 5.613718 5.216313 4.310207 3.739860 2.703285 19 H 4.922966 5.048838 4.543349 4.097100 3.452457 11 12 13 14 15 11 H 0.000000 12 C 3.497608 0.000000 13 C 4.655814 1.343426 0.000000 14 H 4.920821 2.141139 1.080283 0.000000 15 H 5.610873 2.136712 1.080228 1.800975 0.000000 16 C 2.186867 1.487058 2.485364 2.770416 3.485725 17 C 2.636275 2.486000 2.942240 2.701020 4.022277 18 H 2.437105 3.486954 4.022078 3.722938 5.102195 19 H 3.716820 2.770858 2.700762 2.084624 3.723565 16 17 18 19 16 C 0.000000 17 C 1.343471 0.000000 18 H 2.137920 1.080389 0.000000 19 H 2.141002 1.080580 1.800721 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2050978 0.8202333 0.7450154 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2248022957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000565 -0.000130 0.000439 Rot= 1.000000 0.000024 0.000039 0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120363729480E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.85D-08 Max=6.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=9.71D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=2.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000334185 -0.000061374 0.000264907 2 6 -0.000181156 -0.000045206 0.000148776 3 6 -0.000261513 -0.000048902 0.000210233 4 1 -0.000034944 -0.000004995 0.000025927 5 1 -0.000023678 -0.000003840 0.000019046 6 1 -0.000011306 -0.000003362 0.000010307 7 8 0.000641335 0.000173774 -0.000547688 8 16 0.000951292 0.000175803 -0.000789625 9 8 0.000263074 0.000044904 -0.000099046 10 6 -0.000323051 -0.000052822 0.000247756 11 1 -0.000032670 -0.000005132 0.000024131 12 6 -0.000161570 -0.000040631 0.000123686 13 6 -0.000106596 -0.000040999 0.000084956 14 1 -0.000007884 -0.000003513 0.000005963 15 1 -0.000006112 -0.000003232 0.000005691 16 6 -0.000207554 -0.000041465 0.000157850 17 6 -0.000145520 -0.000032661 0.000094120 18 1 -0.000015535 -0.000002671 0.000009532 19 1 -0.000002427 -0.000003675 0.000003478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951292 RMS 0.000232359 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 71 Maximum DWI gradient std dev = 0.003635120 at pt 191 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.67813 # 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 0.005363 -1.320712 1.759003 2 6 0 -1.476931 -1.541414 -0.162954 3 6 0 -0.675454 -2.123170 0.749922 4 1 0 0.644364 -1.846091 2.467064 5 1 0 -0.505888 -3.198340 0.766409 6 1 0 -1.986319 -2.127418 -0.929013 7 8 0 1.400700 -0.701033 -1.671452 8 16 0 1.873330 0.220583 -0.719492 9 8 0 2.021525 1.614414 -0.595701 10 6 0 -0.163696 0.015130 1.804501 11 1 0 0.332364 0.628144 2.557708 12 6 0 -1.702045 -0.085345 -0.196469 13 6 0 -2.466486 0.456681 -1.159094 14 1 0 -2.662153 1.515608 -1.245079 15 1 0 -2.945677 -0.124226 -1.933560 16 6 0 -1.040755 0.727577 0.858598 17 6 0 -1.217452 2.054505 0.972391 18 1 0 -0.734336 2.656348 1.728434 19 1 0 -1.849367 2.633933 0.314675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.437175 0.000000 3 C 1.457977 1.346903 0.000000 4 H 1.088896 3.392596 2.183407 0.000000 5 H 2.184516 2.133551 1.088584 2.458431 0.000000 6 H 3.441367 1.090745 2.130073 4.304994 2.492590 7 O 3.754862 3.355974 3.492269 4.360105 3.976781 8 S 3.465232 3.826045 3.761471 3.991947 4.422400 9 O 4.269017 4.731355 4.801452 4.822053 5.604085 10 C 1.347265 2.831659 2.438516 2.134500 3.394277 11 H 2.131408 3.922057 3.442894 2.495476 4.307366 12 C 2.874934 1.473750 2.470279 3.962356 3.471119 13 C 4.217162 2.442110 3.675292 5.303693 4.572820 14 H 4.917811 3.452700 4.600838 6.001173 5.560294 15 H 4.875986 2.701978 4.043608 5.934534 4.763673 16 C 2.469935 2.526290 2.876111 3.471390 3.963257 17 C 3.675068 3.779811 4.218557 4.573297 5.304822 18 H 4.045379 4.663690 4.879011 4.766376 5.937596 19 H 4.600579 4.219048 4.919100 5.560763 6.002034 6 7 8 9 10 6 H 0.000000 7 O 3.749358 0.000000 8 S 4.522599 1.406764 0.000000 9 O 5.493198 2.627539 1.407143 0.000000 10 C 3.922317 3.878463 3.249959 3.618546 0.000000 11 H 5.012648 4.560028 3.644273 3.710793 1.090497 12 C 2.188035 3.490226 3.626356 4.112608 2.525964 13 C 2.638383 4.069145 4.368409 4.669047 3.778982 14 H 3.718641 4.647802 4.745940 4.729513 4.218254 15 H 2.437675 4.392311 4.981534 5.430086 4.661753 16 C 3.498663 3.795100 3.352508 3.504144 1.473617 17 C 4.657787 4.630077 3.972238 3.625406 2.441692 18 H 5.613725 5.233508 4.327264 3.752599 2.703229 19 H 4.923006 5.062573 4.555463 4.105120 3.452420 11 12 13 14 15 11 H 0.000000 12 C 3.497625 0.000000 13 C 4.655919 1.343432 0.000000 14 H 4.920967 2.141131 1.080281 0.000000 15 H 5.610981 2.136730 1.080220 1.800958 0.000000 16 C 2.186851 1.487049 2.485393 2.770448 3.485749 17 C 2.636222 2.485965 2.942168 2.700878 4.022211 18 H 2.437038 3.486917 4.022026 3.722841 5.102139 19 H 3.716765 2.770821 2.700604 2.084252 3.723426 16 17 18 19 16 C 0.000000 17 C 1.343469 0.000000 18 H 2.137911 1.080378 0.000000 19 H 2.141005 1.080576 1.800698 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2034150 0.8120690 0.7389986 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7782160981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000562 -0.000125 0.000446 Rot= 1.000000 0.000022 0.000043 0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121553670404E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.45D-07 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.78D-08 Max=6.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.82D-09 Max=2.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000319477 -0.000056847 0.000255539 2 6 -0.000149581 -0.000039468 0.000129307 3 6 -0.000232770 -0.000041488 0.000191251 4 1 -0.000034398 -0.000004477 0.000024925 5 1 -0.000020351 -0.000003274 0.000016888 6 1 -0.000007319 -0.000002484 0.000008313 7 8 0.000586776 0.000162309 -0.000512415 8 16 0.000882202 0.000156449 -0.000741725 9 8 0.000249491 0.000035271 -0.000101532 10 6 -0.000314809 -0.000048270 0.000242873 11 1 -0.000033178 -0.000005115 0.000023816 12 6 -0.000145056 -0.000036225 0.000114949 13 6 -0.000100538 -0.000037546 0.000082355 14 1 -0.000008462 -0.000003211 0.000006444 15 1 -0.000005218 -0.000002829 0.000005385 16 6 -0.000195678 -0.000037354 0.000152164 17 6 -0.000135601 -0.000029187 0.000088938 18 1 -0.000015133 -0.000002436 0.000009140 19 1 -0.000000899 -0.000003816 0.000003384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882202 RMS 0.000216545 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 = 0.000000012 at pt 63 Maximum DWI gradient std dev = 0.004034113 at pt 191 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.98323 # 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 -0.006123 -1.322580 1.768346 2 6 0 -1.482033 -1.542686 -0.158622 3 6 0 -0.683507 -2.124680 0.756659 4 1 0 0.630115 -1.848254 2.478646 5 1 0 -0.514181 -3.199890 0.773542 6 1 0 -1.989230 -2.128504 -0.926275 7 8 0 1.416206 -0.696882 -1.685342 8 16 0 1.885082 0.222385 -0.729445 9 8 0 2.028357 1.615952 -0.598431 10 6 0 -0.175125 0.013237 1.813550 11 1 0 0.318485 0.625988 2.568552 12 6 0 -1.707096 -0.086640 -0.192378 13 6 0 -2.470124 0.455373 -1.156138 14 1 0 -2.665997 1.514258 -1.242162 15 1 0 -2.947955 -0.125480 -1.931474 16 6 0 -1.047812 0.726178 0.864014 17 6 0 -1.222259 2.053588 0.975622 18 1 0 -0.740662 2.655352 1.732680 19 1 0 -1.850689 2.633507 0.315010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.437204 0.000000 3 C 1.457987 1.346885 0.000000 4 H 1.088879 3.392598 2.183404 0.000000 5 H 2.184503 2.133540 1.088593 2.458396 0.000000 6 H 3.441397 1.090744 2.130069 4.304997 2.492593 7 O 3.787146 3.383200 3.522892 4.391171 4.004691 8 S 3.493212 3.844317 3.783499 4.019245 4.441553 9 O 4.286690 4.742707 4.814852 4.839856 5.615972 10 C 1.347223 2.831672 2.438475 2.134458 3.394225 11 H 2.131342 3.922052 3.442836 2.495410 4.307289 12 C 2.874942 1.473725 2.470225 3.962348 3.471077 13 C 4.217230 2.442050 3.675251 5.303757 4.572782 14 H 4.917899 3.452642 4.600806 6.001270 5.560267 15 H 4.876073 2.701926 4.043585 5.934618 4.763651 16 C 2.469887 2.526278 2.876045 3.471337 3.963201 17 C 3.675039 3.779839 4.218545 4.573264 5.304832 18 H 4.045338 4.663709 4.878995 4.766336 5.937601 19 H 4.600569 4.219103 4.919117 5.560746 6.002086 6 7 8 9 10 6 H 0.000000 7 O 3.771301 0.000000 8 S 4.536045 1.406639 0.000000 9 O 5.501766 2.627795 1.407026 0.000000 10 C 3.922330 3.908817 3.279485 3.638912 0.000000 11 H 5.012643 4.588092 3.673405 3.732756 1.090478 12 C 2.188016 3.515160 3.645226 4.125204 2.525996 13 C 2.638279 4.087947 4.382256 4.679136 3.779095 14 H 3.718536 4.663681 4.758585 4.739376 4.218398 15 H 2.437556 4.408285 4.992407 5.438131 4.661870 16 C 3.498658 3.820431 3.375616 3.520406 1.473597 17 C 4.657826 4.648366 3.989502 3.638086 2.441648 18 H 5.613755 5.250945 4.344643 3.765886 2.703173 19 H 4.923081 5.075972 4.567316 4.113002 3.452384 11 12 13 14 15 11 H 0.000000 12 C 3.497649 0.000000 13 C 4.656046 1.343438 0.000000 14 H 4.921147 2.141124 1.080279 0.000000 15 H 5.611111 2.136749 1.080212 1.800942 0.000000 16 C 2.186837 1.487041 2.485422 2.770481 3.485773 17 C 2.636164 2.485933 2.942084 2.700707 4.022135 18 H 2.436963 3.486884 4.021967 3.722727 5.102077 19 H 3.716705 2.770787 2.700416 2.083801 3.723263 16 17 18 19 16 C 0.000000 17 C 1.343468 0.000000 18 H 2.137904 1.080367 0.000000 19 H 2.141009 1.080573 1.800674 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2017261 0.8040331 0.7330636 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.3364856131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000557 -0.000119 0.000452 Rot= 1.000000 0.000019 0.000047 0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122664899705E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.32D-07 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.71D-08 Max=6.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.81D-09 Max=2.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000305412 -0.000052829 0.000245954 2 6 -0.000121338 -0.000034389 0.000112221 3 6 -0.000206635 -0.000034585 0.000174206 4 1 -0.000033893 -0.000003980 0.000023776 5 1 -0.000017350 -0.000002685 0.000015013 6 1 -0.000003683 -0.000001544 0.000006822 7 8 0.000539026 0.000152020 -0.000480700 8 16 0.000813880 0.000138279 -0.000695871 9 8 0.000237163 0.000026981 -0.000102939 10 6 -0.000306205 -0.000043991 0.000237250 11 1 -0.000033614 -0.000005192 0.000023199 12 6 -0.000129871 -0.000032327 0.000106909 13 6 -0.000094643 -0.000034359 0.000079705 14 1 -0.000008888 -0.000003045 0.000006822 15 1 -0.000004392 -0.000002430 0.000005134 16 6 -0.000184122 -0.000033588 0.000146583 17 6 -0.000125913 -0.000026066 0.000083829 18 1 -0.000014704 -0.000002232 0.000008679 19 1 0.000000593 -0.000004039 0.000003408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813880 RMS 0.000201737 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.004663561 at pt 25 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.28834 # 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 -0.017844 -1.324408 1.777990 2 6 0 -1.486466 -1.543834 -0.154651 3 6 0 -0.691138 -2.126082 0.763227 4 1 0 0.615339 -1.850397 2.490758 5 1 0 -0.521751 -3.201288 0.780292 6 1 0 -1.990939 -2.129408 -0.924282 7 8 0 1.431471 -0.692731 -1.699316 8 16 0 1.896653 0.224076 -0.739423 9 8 0 2.035311 1.617324 -0.601382 10 6 0 -0.186989 0.011358 1.823017 11 1 0 0.303710 0.623794 2.580146 12 6 0 -1.711941 -0.087872 -0.188326 13 6 0 -2.473777 0.454088 -1.153069 14 1 0 -2.670256 1.512878 -1.238859 15 1 0 -2.950052 -0.126696 -1.929403 16 6 0 -1.054932 0.724825 0.869564 17 6 0 -1.227020 2.052733 0.978885 18 1 0 -0.747146 2.654402 1.737096 19 1 0 -1.851653 2.633174 0.315142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.437232 0.000000 3 C 1.457995 1.346869 0.000000 4 H 1.088863 3.392603 2.183403 0.000000 5 H 2.184491 2.133529 1.088601 2.458368 0.000000 6 H 3.441425 1.090744 2.130065 4.305001 2.492592 7 O 3.819841 3.409504 3.553038 4.423006 4.031921 8 S 3.521430 3.861730 3.804978 4.047132 4.459970 9 O 4.304723 4.753462 4.827915 4.858265 5.627309 10 C 1.347185 2.831684 2.438436 2.134418 3.394177 11 H 2.131277 3.922047 3.442780 2.495340 4.307216 12 C 2.874959 1.473703 2.470180 3.962350 3.471042 13 C 4.217317 2.441990 3.675223 5.303845 4.572753 14 H 4.918014 3.452587 4.600791 6.001399 5.560252 15 H 4.876179 2.701872 4.043574 5.934727 4.763635 16 C 2.469848 2.526273 2.875991 3.471289 3.963158 17 C 3.675018 3.779883 4.218551 4.573234 5.304864 18 H 4.045304 4.663742 4.878994 4.766297 5.937625 19 H 4.600569 4.219178 4.919155 5.560734 6.002163 6 7 8 9 10 6 H 0.000000 7 O 3.791781 0.000000 8 S 4.548233 1.406529 0.000000 9 O 5.509351 2.628010 1.406919 0.000000 10 C 3.922342 3.939794 3.309518 3.659980 0.000000 11 H 5.012639 4.617236 3.703617 3.756016 1.090462 12 C 2.187999 3.539772 3.663737 4.137657 2.526030 13 C 2.638167 4.106646 4.395983 4.689281 3.779220 14 H 3.718424 4.679839 4.771488 4.749699 4.218562 15 H 2.437421 4.423921 5.002964 5.446016 4.661999 16 C 3.498662 3.845881 3.398741 3.536924 1.473579 17 C 4.657888 4.666680 4.006732 3.650976 2.441605 18 H 5.613804 5.268643 4.362260 3.779693 2.703117 19 H 4.923186 5.089066 4.578828 4.120735 3.452349 11 12 13 14 15 11 H 0.000000 12 C 3.497678 0.000000 13 C 4.656193 1.343445 0.000000 14 H 4.921355 2.141118 1.080278 0.000000 15 H 5.611260 2.136767 1.080204 1.800928 0.000000 16 C 2.186825 1.487034 2.485451 2.770513 3.485798 17 C 2.636103 2.485905 2.941989 2.700511 4.022051 18 H 2.436884 3.486854 4.021902 3.722598 5.102011 19 H 3.716644 2.770756 2.700204 2.083288 3.723083 16 17 18 19 16 C 0.000000 17 C 1.343467 0.000000 18 H 2.137899 1.080356 0.000000 19 H 2.141015 1.080571 1.800650 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2000364 0.7961337 0.7272167 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8998688190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000552 -0.000114 0.000458 Rot= 1.000000 0.000017 0.000051 0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123703336949E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.20D-07 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.65D-08 Max=6.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.97D-09 Max=9.44D-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 -0.000291799 -0.000049267 0.000236011 2 6 -0.000096191 -0.000029895 0.000097287 3 6 -0.000182905 -0.000028149 0.000158898 4 1 -0.000033407 -0.000003508 0.000022471 5 1 -0.000014646 -0.000002067 0.000013393 6 1 -0.000000375 -0.000000543 0.000005788 7 8 0.000497187 0.000142839 -0.000451831 8 16 0.000746330 0.000121153 -0.000651685 9 8 0.000225974 0.000019951 -0.000103416 10 6 -0.000297106 -0.000039963 0.000230815 11 1 -0.000033952 -0.000005352 0.000022277 12 6 -0.000115905 -0.000028900 0.000099475 13 6 -0.000088915 -0.000031436 0.000076983 14 1 -0.000009167 -0.000003006 0.000007103 15 1 -0.000003636 -0.000002033 0.000004934 16 6 -0.000172819 -0.000030143 0.000141013 17 6 -0.000116450 -0.000023285 0.000078782 18 1 -0.000014253 -0.000002061 0.000008160 19 1 0.000002038 -0.000004334 0.000003543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746330 RMS 0.000187785 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 = 0.000000009 at pt 18 Maximum DWI gradient std dev = 0.005557058 at pt 34 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.59344 # 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 -0.029786 -1.326196 1.787919 2 6 0 -1.490234 -1.544860 -0.151025 3 6 0 -0.698347 -2.127376 0.769632 4 1 0 0.600051 -1.852521 2.503377 5 1 0 -0.528606 -3.202536 0.786677 6 1 0 -1.991465 -2.130134 -0.923000 7 8 0 1.446551 -0.688579 -1.713406 8 16 0 1.907976 0.225657 -0.749397 9 8 0 2.042404 1.618529 -0.604544 10 6 0 -0.199265 0.009494 1.832879 11 1 0 0.288068 0.621563 2.592453 12 6 0 -1.716576 -0.089043 -0.184315 13 6 0 -2.477436 0.452822 -1.149891 14 1 0 -2.674912 1.511466 -1.235185 15 1 0 -2.951970 -0.127878 -1.927343 16 6 0 -1.062097 0.723519 0.875238 17 6 0 -1.231713 2.051939 0.982173 18 1 0 -0.753760 2.653499 1.741667 19 1 0 -1.852244 2.632932 0.315074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.437258 0.000000 3 C 1.458003 1.346855 0.000000 4 H 1.088849 3.392609 2.183404 0.000000 5 H 2.184481 2.133519 1.088610 2.458346 0.000000 6 H 3.441451 1.090745 2.130062 4.305007 2.492588 7 O 3.852974 3.434962 3.582765 4.455624 4.058527 8 S 3.549809 3.878223 3.825850 4.075541 4.477606 9 O 4.323108 4.763637 4.840649 4.877268 5.638107 10 C 1.347150 2.831694 2.438399 2.134379 3.394134 11 H 2.131213 3.922042 3.442725 2.495267 4.307147 12 C 2.874981 1.473683 2.470143 3.962361 3.471013 13 C 4.217419 2.441932 3.675207 5.303951 4.572731 14 H 4.918148 3.452534 4.600791 6.001553 5.560249 15 H 4.876300 2.701818 4.043574 5.934857 4.763625 16 C 2.469815 2.526273 2.875946 3.471247 3.963125 17 C 3.675004 3.779938 4.218570 4.573208 5.304911 18 H 4.045276 4.663786 4.879005 4.766259 5.937664 19 H 4.600578 4.219270 4.919210 5.560729 6.002258 6 7 8 9 10 6 H 0.000000 7 O 3.810877 0.000000 8 S 4.559115 1.406433 0.000000 9 O 5.515976 2.628187 1.406822 0.000000 10 C 3.922354 3.971417 3.339961 3.681725 0.000000 11 H 5.012635 4.647470 3.734810 3.780532 1.090446 12 C 2.187983 3.564118 3.681811 4.149979 2.526067 13 C 2.638050 4.125291 4.409516 4.699492 3.779354 14 H 3.718307 4.696313 4.784575 4.760487 4.218740 15 H 2.437274 4.439273 5.013144 5.453760 4.662138 16 C 3.498674 3.871487 3.421788 3.553691 1.473562 17 C 4.657965 4.685049 4.023840 3.664062 2.441563 18 H 5.613868 5.286624 4.380029 3.793995 2.703063 19 H 4.923312 5.101883 4.589915 4.128315 3.452317 11 12 13 14 15 11 H 0.000000 12 C 3.497713 0.000000 13 C 4.656352 1.343452 0.000000 14 H 4.921584 2.141113 1.080277 0.000000 15 H 5.611423 2.136786 1.080198 1.800914 0.000000 16 C 2.186816 1.487028 2.485479 2.770545 3.485822 17 C 2.636041 2.485878 2.941887 2.700298 4.021961 18 H 2.436803 3.486827 4.021833 3.722460 5.101943 19 H 3.716583 2.770729 2.699975 2.082731 3.722889 16 17 18 19 16 C 0.000000 17 C 1.343468 0.000000 18 H 2.137895 1.080345 0.000000 19 H 2.141022 1.080570 1.800627 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1983525 0.7883774 0.7214627 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.4685740971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000546 -0.000108 0.000464 Rot= 1.000000 0.000015 0.000054 0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124673922654E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.07D-07 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.21D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.59D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.88D-09 Max=9.30D-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 -0.000278499 -0.000046126 0.000225635 2 6 -0.000073909 -0.000025913 0.000084299 3 6 -0.000161354 -0.000022147 0.000145125 4 1 -0.000032919 -0.000003054 0.000021018 5 1 -0.000012221 -0.000001425 0.000012002 6 1 0.000002611 0.000000507 0.000005170 7 8 0.000460425 0.000134716 -0.000425162 8 16 0.000679697 0.000104937 -0.000608967 9 8 0.000215796 0.000014097 -0.000103100 10 6 -0.000287465 -0.000036176 0.000223544 11 1 -0.000034184 -0.000005589 0.000021070 12 6 -0.000103082 -0.000025905 0.000092556 13 6 -0.000083341 -0.000028760 0.000074180 14 1 -0.000009315 -0.000003089 0.000007295 15 1 -0.000002946 -0.000001646 0.000004774 16 6 -0.000161732 -0.000026986 0.000135410 17 6 -0.000107217 -0.000020833 0.000073785 18 1 -0.000013772 -0.000001916 0.000007582 19 1 0.000003427 -0.000004693 0.000003783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679697 RMS 0.000174578 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 = 0.000000007 at pt 30 Maximum DWI gradient std dev = 0.006754020 at pt 51 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.89854 # 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 -0.041936 -1.327945 1.798116 2 6 0 -1.493349 -1.545765 -0.147726 3 6 0 -0.705136 -2.128564 0.775882 4 1 0 0.584270 -1.854627 2.516472 5 1 0 -0.534758 -3.203635 0.792714 6 1 0 -1.990837 -2.130685 -0.922390 7 8 0 1.461505 -0.684421 -1.727643 8 16 0 1.918982 0.227129 -0.759339 9 8 0 2.049655 1.619570 -0.607911 10 6 0 -0.211932 0.007647 1.843109 11 1 0 0.271589 0.619297 2.605431 12 6 0 -1.720997 -0.090154 -0.180344 13 6 0 -2.481094 0.451574 -1.146607 14 1 0 -2.679947 1.510020 -1.231157 15 1 0 -2.953709 -0.129029 -1.925292 16 6 0 -1.069291 0.722258 0.881025 17 6 0 -1.236317 2.051206 0.985475 18 1 0 -0.760472 2.652644 1.746373 19 1 0 -1.852443 2.632777 0.314809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.437283 0.000000 3 C 1.458009 1.346843 0.000000 4 H 1.088836 3.392617 2.183406 0.000000 5 H 2.184473 2.133509 1.088618 2.458330 0.000000 6 H 3.441476 1.090747 2.130060 4.305015 2.492583 7 O 3.886571 3.459655 3.612135 4.489035 4.084570 8 S 3.578272 3.893742 3.846061 4.104400 4.494425 9 O 4.341839 4.773258 4.853068 4.896852 5.648385 10 C 1.347119 2.831703 2.438365 2.134343 3.394095 11 H 2.131152 3.922037 3.442672 2.495193 4.307082 12 C 2.875009 1.473665 2.470113 3.962377 3.470989 13 C 4.217531 2.441877 3.675201 5.304070 4.572717 14 H 4.918297 3.452485 4.600802 6.001723 5.560255 15 H 4.876432 2.701764 4.043583 5.935002 4.763621 16 C 2.469787 2.526278 2.875909 3.471209 3.963100 17 C 3.674996 3.780001 4.218598 4.573185 5.304969 18 H 4.045252 4.663835 4.879024 4.766223 5.937712 19 H 4.600593 4.219372 4.919276 5.560728 6.002366 6 7 8 9 10 6 H 0.000000 7 O 3.828678 0.000000 8 S 4.568649 1.406351 0.000000 9 O 5.521674 2.628326 1.406733 0.000000 10 C 3.922365 4.003701 3.370713 3.704129 0.000000 11 H 5.012633 4.678794 3.766879 3.806262 1.090433 12 C 2.187969 3.588259 3.699371 4.162185 2.526105 13 C 2.637932 4.143932 4.422784 4.709787 3.779493 14 H 3.718190 4.713141 4.797767 4.771747 4.218926 15 H 2.437122 4.454395 5.022889 5.461386 4.662281 16 C 3.498690 3.897284 3.444666 3.570703 1.473547 17 C 4.658053 4.703500 4.040736 3.677336 2.441523 18 H 5.613941 5.304901 4.397862 3.808767 2.703011 19 H 4.923452 5.114457 4.600498 4.135743 3.452288 11 12 13 14 15 11 H 0.000000 12 C 3.497751 0.000000 13 C 4.656520 1.343458 0.000000 14 H 4.921824 2.141110 1.080278 0.000000 15 H 5.611594 2.136805 1.080192 1.800902 0.000000 16 C 2.186810 1.487023 2.485507 2.770576 3.485847 17 C 2.635982 2.485855 2.941780 2.700076 4.021868 18 H 2.436725 3.486802 4.021764 3.722319 5.101874 19 H 3.716526 2.770706 2.699738 2.082152 3.722688 16 17 18 19 16 C 0.000000 17 C 1.343469 0.000000 18 H 2.137893 1.080334 0.000000 19 H 2.141030 1.080569 1.800603 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1966823 0.7807695 0.7158055 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.0427762320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000539 -0.000103 0.000469 Rot= 1.000000 0.000014 0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125580837988E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.24D-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=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.02D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.18D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.53D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=9.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000265423 -0.000043360 0.000214813 2 6 -0.000054272 -0.000022394 0.000073063 3 6 -0.000141795 -0.000016553 0.000132714 4 1 -0.000032413 -0.000002624 0.000019426 5 1 -0.000010049 -0.000000761 0.000010815 6 1 0.000005290 0.000001598 0.000004907 7 8 0.000427987 0.000127590 -0.000400157 8 16 0.000614247 0.000089538 -0.000567647 9 8 0.000206498 0.000009331 -0.000102116 10 6 -0.000277290 -0.000032613 0.000215482 11 1 -0.000034302 -0.000005892 0.000019602 12 6 -0.000091314 -0.000023299 0.000086082 13 6 -0.000077924 -0.000026326 0.000071294 14 1 -0.000009341 -0.000003281 0.000007405 15 1 -0.000002321 -0.000001267 0.000004650 16 6 -0.000150859 -0.000024092 0.000129772 17 6 -0.000098207 -0.000018689 0.000068829 18 1 -0.000013266 -0.000001795 0.000006956 19 1 0.000004752 -0.000005110 0.000004113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614247 RMS 0.000162045 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 = 0.000000008 at pt 20 Maximum DWI gradient std dev = 0.008289887 at pt 34 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.20365 # 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 -0.054279 -1.329655 1.808561 2 6 0 -1.495822 -1.546551 -0.144738 3 6 0 -0.711511 -2.129649 0.781983 4 1 0 0.568018 -1.856718 2.530010 5 1 0 -0.540221 -3.204589 0.798425 6 1 0 -1.989085 -2.131063 -0.922410 7 8 0 1.476388 -0.680251 -1.742052 8 16 0 1.929606 0.228493 -0.769218 9 8 0 2.057086 1.620449 -0.611476 10 6 0 -0.224969 0.005814 1.853682 11 1 0 0.254306 0.616999 2.619036 12 6 0 -1.725201 -0.091208 -0.176413 13 6 0 -2.484743 0.450338 -1.143222 14 1 0 -2.685341 1.508534 -1.226792 15 1 0 -2.955273 -0.130155 -1.923244 16 6 0 -1.076500 0.721044 0.886913 17 6 0 -1.240811 2.050532 0.988784 18 1 0 -0.767252 2.651836 1.751197 19 1 0 -1.852237 2.632707 0.314350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.437307 0.000000 3 C 1.458014 1.346833 0.000000 4 H 1.088824 3.392627 2.183411 0.000000 5 H 2.184466 2.133499 1.088626 2.458320 0.000000 6 H 3.441501 1.090750 2.130060 4.305026 2.492577 7 O 3.920653 3.483664 3.641209 4.523242 4.110111 8 S 3.606740 3.908237 3.865560 4.133635 4.510389 9 O 4.360913 4.782352 4.865192 4.917006 5.658164 10 C 1.347089 2.831711 2.438332 2.134309 3.394060 11 H 2.131093 3.922033 3.442621 2.495118 4.307021 12 C 2.875039 1.473649 2.470087 3.962398 3.470969 13 C 4.217648 2.441824 3.675201 5.304196 4.572708 14 H 4.918452 3.452440 4.600821 6.001902 5.560267 15 H 4.876570 2.701714 4.043600 5.935155 4.763623 16 C 2.469765 2.526286 2.875878 3.471176 3.963082 17 C 3.674991 3.780068 4.218630 4.573165 5.305032 18 H 4.045231 4.663887 4.879045 4.766189 5.937764 19 H 4.600612 4.219478 4.919346 5.560730 6.002478 6 7 8 9 10 6 H 0.000000 7 O 3.845279 0.000000 8 S 4.576802 1.406282 0.000000 9 O 5.526484 2.628428 1.406654 0.000000 10 C 3.922376 4.036657 3.401674 3.727174 0.000000 11 H 5.012633 4.711202 3.799715 3.833163 1.090421 12 C 2.187957 3.612252 3.716347 4.174295 2.526142 13 C 2.637815 4.162618 4.435716 4.720183 3.779632 14 H 3.718076 4.730355 4.810989 4.783487 4.219113 15 H 2.436970 4.469346 5.032141 5.468920 4.662426 16 C 3.498711 3.923305 3.467283 3.587961 1.473534 17 C 4.658145 4.722056 4.057332 3.690789 2.441486 18 H 5.614016 5.323487 4.415668 3.823986 2.702963 19 H 4.923597 5.126814 4.610499 4.143021 3.452261 11 12 13 14 15 11 H 0.000000 12 C 3.497791 0.000000 13 C 4.656689 1.343465 0.000000 14 H 4.922068 2.141107 1.080278 0.000000 15 H 5.611768 2.136823 1.080187 1.800891 0.000000 16 C 2.186806 1.487019 2.485534 2.770606 3.485872 17 C 2.635928 2.485833 2.941673 2.699853 4.021776 18 H 2.436656 3.486780 4.021695 3.722180 5.101806 19 H 3.716474 2.770685 2.699502 2.081573 3.722488 16 17 18 19 16 C 0.000000 17 C 1.343471 0.000000 18 H 2.137892 1.080324 0.000000 19 H 2.141040 1.080569 1.800580 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1950343 0.7733144 0.7102479 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6226346026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000532 -0.000098 0.000473 Rot= 1.000000 0.000012 0.000061 -0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126427717448E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.94D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.83D-07 Max=1.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.15D-07 Max=2.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.48D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.96D-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 -0.000252531 -0.000040943 0.000203574 2 6 -0.000037062 -0.000019283 0.000063381 3 6 -0.000124058 -0.000011343 0.000121500 4 1 -0.000031881 -0.000002209 0.000017710 5 1 -0.000008107 -0.000000081 0.000009806 6 1 0.000007682 0.000002716 0.000004975 7 8 0.000399208 0.000121408 -0.000376329 8 16 0.000550341 0.000074916 -0.000527845 9 8 0.000197951 0.000005532 -0.000100563 10 6 -0.000266661 -0.000029272 0.000206732 11 1 -0.000034310 -0.000006252 0.000017899 12 6 -0.000080537 -0.000021045 0.000080006 13 6 -0.000072657 -0.000024111 0.000068329 14 1 -0.000009255 -0.000003570 0.000007440 15 1 -0.000001759 -0.000000901 0.000004554 16 6 -0.000140209 -0.000021445 0.000124099 17 6 -0.000089434 -0.000016841 0.000063913 18 1 -0.000012737 -0.000001697 0.000006294 19 1 0.000006015 -0.000005576 0.000004525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550341 RMS 0.000150155 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 = 0.000000009 at pt 22 Maximum DWI gradient std dev = 0.010195387 at pt 51 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.50875 # 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 -0.066801 -1.331329 1.819233 2 6 0 -1.497667 -1.547222 -0.142041 3 6 0 -0.717475 -2.130631 0.787942 4 1 0 0.551315 -1.858795 2.543958 5 1 0 -0.545007 -3.205400 0.803828 6 1 0 -1.986242 -2.131272 -0.923018 7 8 0 1.491252 -0.676065 -1.756652 8 16 0 1.939785 0.229753 -0.779009 9 8 0 2.064720 1.621171 -0.615236 10 6 0 -0.238355 0.003996 1.864569 11 1 0 0.236253 0.614666 2.633222 12 6 0 -1.729186 -0.092206 -0.172522 13 6 0 -2.488378 0.449112 -1.139742 14 1 0 -2.691073 1.507003 -1.222109 15 1 0 -2.956665 -0.131261 -1.921196 16 6 0 -1.083709 0.719874 0.892890 17 6 0 -1.245173 2.049915 0.992088 18 1 0 -0.774067 2.651075 1.756119 19 1 0 -1.851607 2.632717 0.313700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.437331 0.000000 3 C 1.458019 1.346823 0.000000 4 H 1.088813 3.392638 2.183418 0.000000 5 H 2.184461 2.133491 1.088635 2.458316 0.000000 6 H 3.441526 1.090755 2.130060 4.305039 2.492571 7 O 3.955230 3.507067 3.670040 4.558242 4.135208 8 S 3.635138 3.921664 3.884299 4.163171 4.525466 9 O 4.380328 4.790953 4.877042 4.937719 5.667469 10 C 1.347063 2.831718 2.438302 2.134276 3.394028 11 H 2.131036 3.922030 3.442573 2.495043 4.306965 12 C 2.875071 1.473636 2.470066 3.962421 3.470953 13 C 4.217765 2.441775 3.675206 5.304320 4.572703 14 H 4.918607 3.452399 4.600845 6.002078 5.560285 15 H 4.876708 2.701669 4.043622 5.935309 4.763631 16 C 2.469746 2.526295 2.875851 3.471146 3.963068 17 C 3.674988 3.780132 4.218661 4.573148 5.305092 18 H 4.045213 4.663937 4.879065 4.766157 5.937813 19 H 4.600633 4.219581 4.919415 5.560734 6.002586 6 7 8 9 10 6 H 0.000000 7 O 3.860769 0.000000 8 S 4.583543 1.406226 0.000000 9 O 5.530448 2.628496 1.406583 0.000000 10 C 3.922388 4.070290 3.432749 3.750846 0.000000 11 H 5.012634 4.744681 3.833210 3.861195 1.090411 12 C 2.187947 3.636149 3.732671 4.186333 2.526178 13 C 2.637705 4.181394 4.448244 4.730702 3.779765 14 H 3.717968 4.747985 4.824163 4.795717 4.219294 15 H 2.436826 4.484177 5.040847 5.476391 4.662566 16 C 3.498732 3.949574 3.489553 3.605466 1.473521 17 C 4.658233 4.740733 4.073541 3.704417 2.441453 18 H 5.614088 5.342385 4.433358 3.839627 2.702920 19 H 4.923737 5.138978 4.619838 4.150153 3.452239 11 12 13 14 15 11 H 0.000000 12 C 3.497830 0.000000 13 C 4.656853 1.343471 0.000000 14 H 4.922304 2.141105 1.080280 0.000000 15 H 5.611938 2.136841 1.080183 1.800881 0.000000 16 C 2.186806 1.487016 2.485559 2.770635 3.485897 17 C 2.635883 2.485813 2.941569 2.699639 4.021686 18 H 2.436600 3.486761 4.021631 3.722050 5.101742 19 H 3.716432 2.770668 2.699278 2.081020 3.722296 16 17 18 19 16 C 0.000000 17 C 1.343473 0.000000 18 H 2.137891 1.080314 0.000000 19 H 2.141051 1.080570 1.800556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1934175 0.7660159 0.7047926 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2083157856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000523 -0.000093 0.000477 Rot= 1.000000 0.000011 0.000063 -0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127217835627E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.92D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.74D-07 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.13D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=6.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.78D-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 -0.000239844 -0.000038847 0.000192002 2 6 -0.000022070 -0.000016540 0.000055077 3 6 -0.000107985 -0.000006495 0.000111359 4 1 -0.000031325 -0.000001819 0.000015890 5 1 -0.000006377 0.000000610 0.000008957 6 1 0.000009798 0.000003851 0.000005319 7 8 0.000373494 0.000116124 -0.000353279 8 16 0.000488437 0.000061068 -0.000489757 9 8 0.000190018 0.000002558 -0.000098536 10 6 -0.000255664 -0.000026142 0.000197403 11 1 -0.000034218 -0.000006663 0.000015996 12 6 -0.000070680 -0.000019112 0.000074283 13 6 -0.000067554 -0.000022102 0.000065306 14 1 -0.000009074 -0.000003943 0.000007413 15 1 -0.000001252 -0.000000548 0.000004479 16 6 -0.000129817 -0.000019014 0.000118428 17 6 -0.000080915 -0.000015280 0.000059056 18 1 -0.000012184 -0.000001615 0.000005597 19 1 0.000007216 -0.000006090 0.000005007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489757 RMS 0.000138901 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 = 0.000000009 at pt 16 Maximum DWI gradient std dev = 0.012507983 at pt 51 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.81385 # 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 -0.079488 -1.332969 1.830110 2 6 0 -1.498899 -1.547779 -0.139617 3 6 0 -0.723035 -2.131513 0.793765 4 1 0 0.534182 -1.860864 2.558279 5 1 0 -0.549131 -3.206070 0.808943 6 1 0 -1.982342 -2.131312 -0.924173 7 8 0 1.506142 -0.671856 -1.771454 8 16 0 1.949460 0.230910 -0.788687 9 8 0 2.072581 1.621742 -0.619185 10 6 0 -0.252068 0.002189 1.875744 11 1 0 0.217458 0.612297 2.647944 12 6 0 -1.732953 -0.093152 -0.168670 13 6 0 -2.491992 0.447889 -1.136172 14 1 0 -2.697124 1.505422 -1.217127 15 1 0 -2.957889 -0.132354 -1.919145 16 6 0 -1.090902 0.718746 0.898945 17 6 0 -1.249380 2.049352 0.995378 18 1 0 -0.780882 2.650359 1.761118 19 1 0 -1.850535 2.632802 0.312860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.437354 0.000000 3 C 1.458025 1.346815 0.000000 4 H 1.088804 3.392651 2.183427 0.000000 5 H 2.184457 2.133483 1.088644 2.458317 0.000000 6 H 3.441552 1.090760 2.130062 4.305056 2.492566 7 O 3.990308 3.529930 3.698672 4.594021 4.159908 8 S 3.663393 3.933981 3.902233 4.192935 4.539626 9 O 4.400086 4.799095 4.888641 4.958980 5.676326 10 C 1.347039 2.831726 2.438273 2.134247 3.394000 11 H 2.130983 3.922028 3.442528 2.494970 4.306914 12 C 2.875102 1.473623 2.470046 3.962443 3.470939 13 C 4.217874 2.441731 3.675212 5.304436 4.572701 14 H 4.918753 3.452363 4.600870 6.002242 5.560304 15 H 4.876841 2.701630 4.043648 5.935455 4.763644 16 C 2.469729 2.526304 2.875825 3.471120 3.963054 17 C 3.674985 3.780188 4.218687 4.573132 5.305145 18 H 4.045196 4.663980 4.879080 4.766129 5.937853 19 H 4.600652 4.219674 4.919474 5.560739 6.002681 6 7 8 9 10 6 H 0.000000 7 O 3.875232 0.000000 8 S 4.588847 1.406182 0.000000 9 O 5.533609 2.628529 1.406521 0.000000 10 C 3.922399 4.104594 3.463846 3.775131 0.000000 11 H 5.012637 4.779208 3.867263 3.890320 1.090402 12 C 2.187939 3.659993 3.748279 4.198322 2.526210 13 C 2.637607 4.200297 4.460305 4.741364 3.779888 14 H 3.717872 4.766053 4.837218 4.808445 4.219462 15 H 2.436698 4.498938 5.048957 5.483828 4.662698 16 C 3.498751 3.976109 3.511394 3.623223 1.473510 17 C 4.658311 4.759541 4.089278 3.718210 2.441424 18 H 5.614150 5.361591 4.450844 3.855664 2.702885 19 H 4.923862 5.150962 4.628440 4.157137 3.452221 11 12 13 14 15 11 H 0.000000 12 C 3.497867 0.000000 13 C 4.657004 1.343476 0.000000 14 H 4.922523 2.141104 1.080281 0.000000 15 H 5.612097 2.136860 1.080180 1.800871 0.000000 16 C 2.186809 1.487014 2.485583 2.770662 3.485921 17 C 2.635852 2.485794 2.941475 2.699444 4.021603 18 H 2.436563 3.486743 4.021575 3.721936 5.101685 19 H 3.716404 2.770654 2.699075 2.080519 3.722119 16 17 18 19 16 C 0.000000 17 C 1.343475 0.000000 18 H 2.137892 1.080305 0.000000 19 H 2.141063 1.080571 1.800533 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1918414 0.7588774 0.6994420 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8000143409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000514 -0.000089 0.000481 Rot= 1.000000 0.000010 0.000066 -0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127954255316E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.10D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.37D-08 Max=6.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.52D-09 Max=8.59D-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 -0.000227394 -0.000037049 0.000180187 2 6 -0.000009090 -0.000014123 0.000047987 3 6 -0.000093449 -0.000001994 0.000102192 4 1 -0.000030747 -0.000001448 0.000013989 5 1 -0.000004843 0.000001308 0.000008246 6 1 0.000011659 0.000004992 0.000005896 7 8 0.000350334 0.000111682 -0.000330680 8 16 0.000429020 0.000048047 -0.000453661 9 8 0.000182577 0.000000243 -0.000096114 10 6 -0.000244450 -0.000023222 0.000187642 11 1 -0.000034040 -0.000007121 0.000013925 12 6 -0.000061693 -0.000017469 0.000068891 13 6 -0.000062624 -0.000020280 0.000062247 14 1 -0.000008806 -0.000004387 0.000007327 15 1 -0.000000799 -0.000000209 0.000004422 16 6 -0.000119715 -0.000016780 0.000112797 17 6 -0.000072676 -0.000013991 0.000054267 18 1 -0.000011619 -0.000001552 0.000004884 19 1 0.000008356 -0.000006647 0.000005555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453661 RMS 0.000128299 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 = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.015267172 at pt 51 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.11896 # 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 -0.092327 -1.334578 1.841172 2 6 0 -1.499530 -1.548225 -0.137448 3 6 0 -0.728194 -2.132297 0.799457 4 1 0 0.516641 -1.862929 2.572937 5 1 0 -0.552605 -3.206601 0.813785 6 1 0 -1.977417 -2.131185 -0.925833 7 8 0 1.521095 -0.667621 -1.786462 8 16 0 1.958577 0.231970 -0.798230 9 8 0 2.080688 1.622167 -0.623320 10 6 0 -0.266090 0.000391 1.887181 11 1 0 0.197951 0.609888 2.663159 12 6 0 -1.736498 -0.094049 -0.164858 13 6 0 -2.495579 0.446666 -1.132517 14 1 0 -2.703472 1.503783 -1.211863 15 1 0 -2.958948 -0.133438 -1.917088 16 6 0 -1.098066 0.717660 0.905067 17 6 0 -1.253408 2.048841 0.998643 18 1 0 -0.787664 2.649686 1.766176 19 1 0 -1.849000 2.632960 0.311831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.437377 0.000000 3 C 1.458030 1.346808 0.000000 4 H 1.088796 3.392665 2.183439 0.000000 5 H 2.184456 2.133477 1.088653 2.458324 0.000000 6 H 3.441579 1.090765 2.130067 4.305076 2.492565 7 O 4.025878 3.552307 3.727138 4.630556 4.184249 8 S 3.691440 3.945153 3.919324 4.222860 4.552845 9 O 4.420187 4.806809 4.900011 4.980782 5.684760 10 C 1.347017 2.831733 2.438246 2.134219 3.393975 11 H 2.130932 3.922027 3.442486 2.494900 4.306867 12 C 2.875130 1.473612 2.470028 3.962461 3.470926 13 C 4.217971 2.441693 3.675218 5.304535 4.572702 14 H 4.918882 3.452332 4.600893 6.002382 5.560323 15 H 4.876964 2.701599 4.043676 5.935586 4.763663 16 C 2.469713 2.526311 2.875798 3.471096 3.963039 17 C 3.674981 3.780233 4.218701 4.573119 5.305182 18 H 4.045180 4.664011 4.879083 4.766106 5.937878 19 H 4.600668 4.219750 4.919518 5.560744 6.002755 6 7 8 9 10 6 H 0.000000 7 O 3.888739 0.000000 8 S 4.592693 1.406149 0.000000 9 O 5.536007 2.628530 1.406468 0.000000 10 C 3.922411 4.139556 3.494883 3.800018 0.000000 11 H 5.012641 4.814755 3.901774 3.920503 1.090395 12 C 2.187933 3.683816 3.763114 4.210284 2.526239 13 C 2.637523 4.219354 4.471839 4.752189 3.779995 14 H 3.717790 4.784572 4.850083 4.821679 4.219608 15 H 2.436593 4.513668 5.056423 5.491258 4.662816 16 C 3.498767 4.002916 3.532731 3.641233 1.473501 17 C 4.658370 4.778476 4.104463 3.732158 2.441401 18 H 5.614193 5.381090 4.468039 3.872070 2.702858 19 H 4.923960 5.162771 4.636230 4.163971 3.452209 11 12 13 14 15 11 H 0.000000 12 C 3.497899 0.000000 13 C 4.657134 1.343481 0.000000 14 H 4.922712 2.141104 1.080283 0.000000 15 H 5.612237 2.136877 1.080177 1.800862 0.000000 16 C 2.186815 1.487013 2.485605 2.770688 3.485945 17 C 2.635837 2.485777 2.941394 2.699280 4.021529 18 H 2.436553 3.486726 4.021529 3.721846 5.101636 19 H 3.716392 2.770643 2.698905 2.080097 3.721965 16 17 18 19 16 C 0.000000 17 C 1.343477 0.000000 18 H 2.137892 1.080296 0.000000 19 H 2.141076 1.080572 1.800510 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1903157 0.7519023 0.6941981 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3979645825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000504 -0.000085 0.000484 Rot= 1.000000 0.000009 0.000068 -0.000008 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128639929937E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-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=1.47D-02 Max=2.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.32D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.44D-09 Max=8.39D-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 -0.000215258 -0.000035531 0.000168251 2 6 0.000002077 -0.000012002 0.000041962 3 6 -0.000080340 0.000002181 0.000093910 4 1 -0.000030153 -0.000001101 0.000012029 5 1 -0.000003482 0.000002009 0.000007659 6 1 0.000013284 0.000006133 0.000006666 7 8 0.000329270 0.000108007 -0.000308287 8 16 0.000372609 0.000035945 -0.000419840 9 8 0.000175502 -0.000001592 -0.000093370 10 6 -0.000233147 -0.000020509 0.000177595 11 1 -0.000033792 -0.000007618 0.000011714 12 6 -0.000053523 -0.000016081 0.000063804 13 6 -0.000057877 -0.000018629 0.000059173 14 1 -0.000008467 -0.000004890 0.000007198 15 1 -0.000000395 0.000000117 0.000004379 16 6 -0.000109959 -0.000014717 0.000107261 17 6 -0.000064747 -0.000012971 0.000049576 18 1 -0.000011045 -0.000001502 0.000004159 19 1 0.000009442 -0.000007248 0.000006161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419840 RMS 0.000118373 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 = 0.000000011 at pt 20 Maximum DWI gradient std dev = 0.018517093 at pt 51 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.42406 # 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 -0.105305 -1.336161 1.852397 2 6 0 -1.499574 -1.548560 -0.135521 3 6 0 -0.732958 -2.132986 0.805022 4 1 0 0.498710 -1.864996 2.587897 5 1 0 -0.555440 -3.206995 0.818370 6 1 0 -1.971495 -2.130891 -0.927963 7 8 0 1.536136 -0.663358 -1.801666 8 16 0 1.967091 0.232939 -0.807623 9 8 0 2.089060 1.622454 -0.627634 10 6 0 -0.280405 -0.001402 1.898854 11 1 0 0.177757 0.607436 2.678824 12 6 0 -1.739822 -0.094898 -0.161088 13 6 0 -2.499132 0.445437 -1.128784 14 1 0 -2.710100 1.502081 -1.206335 15 1 0 -2.959845 -0.134520 -1.915024 16 6 0 -1.105187 0.716611 0.911244 17 6 0 -1.257232 2.048377 1.001872 18 1 0 -0.794377 2.649054 1.771273 19 1 0 -1.846979 2.633184 0.310612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.437400 0.000000 3 C 1.458037 1.346802 0.000000 4 H 1.088789 3.392681 2.183454 0.000000 5 H 2.184456 2.133472 1.088662 2.458336 0.000000 6 H 3.441607 1.090771 2.130074 4.305100 2.492567 7 O 4.061917 3.574236 3.755451 4.667811 4.208250 8 S 3.719221 3.955152 3.935541 4.252885 4.565102 9 O 4.440631 4.814126 4.911173 5.003116 5.692793 10 C 1.346997 2.831741 2.438221 2.134194 3.393952 11 H 2.130886 3.922027 3.442448 2.494835 4.306825 12 C 2.875152 1.473603 2.470009 3.962473 3.470913 13 C 4.218049 2.441661 3.675219 5.304609 4.572702 14 H 4.918985 3.452307 4.600908 6.002488 5.560340 15 H 4.877069 2.701579 4.043704 5.935693 4.763686 16 C 2.469698 2.526314 2.875768 3.471073 3.963020 17 C 3.674974 3.780258 4.218698 4.573106 5.305197 18 H 4.045163 4.664025 4.879069 4.766088 5.937880 19 H 4.600678 4.219800 4.919539 5.560748 6.002798 6 7 8 9 10 6 H 0.000000 7 O 3.901345 0.000000 8 S 4.595066 1.406127 0.000000 9 O 5.537681 2.628500 1.406423 0.000000 10 C 3.922423 4.175148 3.525786 3.825496 0.000000 11 H 5.012647 4.851278 3.936657 3.951709 1.090390 12 C 2.187929 3.707634 3.777127 4.222239 2.526261 13 C 2.637460 4.238583 4.482794 4.763195 3.780079 14 H 3.717729 4.803547 4.862695 4.835424 4.219724 15 H 2.436518 4.528395 5.063206 5.498706 4.662915 16 C 3.498777 4.029986 3.553495 3.659496 1.473493 17 C 4.658403 4.797524 4.119022 3.746248 2.441385 18 H 5.614210 5.400857 4.484865 3.888814 2.702843 19 H 4.924021 5.174396 4.643140 4.170645 3.452204 11 12 13 14 15 11 H 0.000000 12 C 3.497925 0.000000 13 C 4.657236 1.343484 0.000000 14 H 4.922861 2.141103 1.080286 0.000000 15 H 5.612351 2.136894 1.080176 1.800853 0.000000 16 C 2.186825 1.487012 2.485625 2.770713 3.485968 17 C 2.635844 2.485759 2.941331 2.699156 4.021469 18 H 2.436575 3.486711 4.021498 3.721786 5.101599 19 H 3.716401 2.770635 2.698778 2.079784 3.721843 16 17 18 19 16 C 0.000000 17 C 1.343478 0.000000 18 H 2.137893 1.080289 0.000000 19 H 2.141090 1.080574 1.800487 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1888503 0.7450939 0.6890632 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0024484498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000494 -0.000081 0.000486 Rot= 1.000000 0.000008 0.000070 -0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129277760582E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-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=1.47D-02 Max=2.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.08D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.04D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.27D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.37D-09 Max=8.21D-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 -0.000203516 -0.000034280 0.000156310 2 6 0.000011611 -0.000010135 0.000036856 3 6 -0.000068552 0.000006048 0.000086449 4 1 -0.000029558 -0.000000777 0.000010030 5 1 -0.000002286 0.000002712 0.000007184 6 1 0.000014696 0.000007267 0.000007600 7 8 0.000309898 0.000105010 -0.000285944 8 16 0.000319698 0.000024900 -0.000388540 9 8 0.000168683 -0.000003141 -0.000090373 10 6 -0.000221895 -0.000017993 0.000167393 11 1 -0.000033491 -0.000008153 0.000009393 12 6 -0.000046108 -0.000014934 0.000059013 13 6 -0.000053334 -0.000017127 0.000056117 14 1 -0.000008069 -0.000005444 0.000007031 15 1 -0.000000035 0.000000427 0.000004345 16 6 -0.000100581 -0.000012818 0.000101867 17 6 -0.000057167 -0.000012206 0.000045011 18 1 -0.000010469 -0.000001465 0.000003432 19 1 0.000010474 -0.000007892 0.000006825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388540 RMS 0.000109146 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 = 0.000000011 at pt 26 Maximum DWI gradient std dev = 0.022301874 at pt 50 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.72916 # 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 -0.118413 -1.337724 1.863763 2 6 0 -1.499043 -1.548787 -0.133822 3 6 0 -0.737331 -2.133582 0.810461 4 1 0 0.480403 -1.867075 2.603125 5 1 0 -0.557649 -3.207254 0.822711 6 1 0 -1.964606 -2.130428 -0.930528 7 8 0 1.551279 -0.659069 -1.817046 8 16 0 1.974964 0.233826 -0.816853 9 8 0 2.097711 1.622612 -0.632123 10 6 0 -0.294998 -0.003196 1.910738 11 1 0 0.156900 0.604933 2.694898 12 6 0 -1.742922 -0.095704 -0.157360 13 6 0 -2.502644 0.444198 -1.124978 14 1 0 -2.716987 1.500308 -1.200560 15 1 0 -2.960582 -0.135603 -1.912951 16 6 0 -1.112251 0.715597 0.917464 17 6 0 -1.260827 2.047958 1.005054 18 1 0 -0.800987 2.648458 1.776389 19 1 0 -1.844446 2.633471 0.309203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.437424 0.000000 3 C 1.458045 1.346797 0.000000 4 H 1.088783 3.392697 2.183471 0.000000 5 H 2.184459 2.133469 1.088672 2.458354 0.000000 6 H 3.441638 1.090777 2.130084 4.305128 2.492575 7 O 4.098390 3.595735 3.783612 4.705738 4.231919 8 S 3.746691 3.963958 3.950862 4.282960 4.576387 9 O 4.461417 4.821071 4.922144 5.025976 5.700446 10 C 1.346979 2.831749 2.438198 2.134172 3.393932 11 H 2.130844 3.922030 3.442414 2.494775 4.306789 12 C 2.875167 1.473595 2.469987 3.962475 3.470900 13 C 4.218101 2.441638 3.675215 5.304649 4.572701 14 H 4.919053 3.452289 4.600912 6.002548 5.560351 15 H 4.877150 2.701571 4.043729 5.935766 4.763714 16 C 2.469681 2.526311 2.875732 3.471051 3.962994 17 C 3.674961 3.780260 4.218672 4.573095 5.305183 18 H 4.045144 4.664018 4.879034 4.766077 5.937851 19 H 4.600678 4.219817 4.919528 5.560748 6.002799 6 7 8 9 10 6 H 0.000000 7 O 3.913088 0.000000 8 S 4.595958 1.406114 0.000000 9 O 5.538662 2.628441 1.406385 0.000000 10 C 3.922436 4.211328 3.556495 3.851552 0.000000 11 H 5.012654 4.888725 3.971834 3.983903 1.090385 12 C 2.187929 3.731448 3.790277 4.234203 2.526277 13 C 2.637422 4.257987 4.493124 4.774393 3.780137 14 H 3.717692 4.822972 4.874998 4.849680 4.219802 15 H 2.436484 4.543138 5.069272 5.506194 4.662990 16 C 3.498778 4.057296 3.573633 3.678009 1.473486 17 C 4.658401 4.816658 4.132888 3.760459 2.441378 18 H 5.614193 5.420855 4.501250 3.905860 2.702840 19 H 4.924033 5.185817 4.649106 4.177144 3.452205 11 12 13 14 15 11 H 0.000000 12 C 3.497941 0.000000 13 C 4.657302 1.343486 0.000000 14 H 4.922958 2.141103 1.080288 0.000000 15 H 5.612429 2.136911 1.080176 1.800845 0.000000 16 C 2.186838 1.487012 2.485643 2.770735 3.485989 17 C 2.635876 2.485742 2.941291 2.699084 4.021426 18 H 2.436637 3.486697 4.021483 3.721765 5.101576 19 H 3.716436 2.770629 2.698706 2.079608 3.721760 16 17 18 19 16 C 0.000000 17 C 1.343478 0.000000 18 H 2.137894 1.080283 0.000000 19 H 2.141105 1.080576 1.800463 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1874552 0.7384550 0.6840389 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6137900462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000078 0.000487 Rot= 1.000000 0.000007 0.000072 -0.000012 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129870612315E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-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=1.47D-02 Max=2.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.87D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.47D-07 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.01D-07 Max=2.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.23D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.04D-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 -0.000192234 -0.000033280 0.000144471 2 6 0.000019693 -0.000008514 0.000032558 3 6 -0.000058000 0.000009629 0.000079744 4 1 -0.000028970 -0.000000475 0.000008009 5 1 -0.000001240 0.000003413 0.000006807 6 1 0.000015914 0.000008391 0.000008668 7 8 0.000291860 0.000102563 -0.000263569 8 16 0.000270727 0.000015089 -0.000359947 9 8 0.000162020 -0.000004599 -0.000087178 10 6 -0.000210825 -0.000015667 0.000157173 11 1 -0.000033153 -0.000008722 0.000006985 12 6 -0.000039418 -0.000013991 0.000054501 13 6 -0.000049002 -0.000015759 0.000053105 14 1 -0.000007619 -0.000006040 0.000006834 15 1 0.000000284 0.000000726 0.000004317 16 6 -0.000091624 -0.000011051 0.000096665 17 6 -0.000049969 -0.000011698 0.000040603 18 1 -0.000009900 -0.000001438 0.000002712 19 1 0.000011456 -0.000008578 0.000007542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359947 RMS 0.000100633 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 = 0.000000013 at pt 7 Maximum DWI gradient std dev = 0.026670572 at pt 67 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.03426 # 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 -0.131641 -1.339271 1.875251 2 6 0 -1.497948 -1.548908 -0.132338 3 6 0 -0.741318 -2.134088 0.815778 4 1 0 0.461734 -1.869174 2.618587 5 1 0 -0.559242 -3.207380 0.826819 6 1 0 -1.956774 -2.129796 -0.933497 7 8 0 1.566524 -0.654759 -1.832570 8 16 0 1.982171 0.234642 -0.825917 9 8 0 2.106649 1.622650 -0.636777 10 6 0 -0.309854 -0.004997 1.922811 11 1 0 0.135401 0.602373 2.711342 12 6 0 -1.745798 -0.096470 -0.153678 13 6 0 -2.506108 0.442945 -1.121106 14 1 0 -2.724114 1.498458 -1.194554 15 1 0 -2.961160 -0.136692 -1.910871 16 6 0 -1.119245 0.714615 0.923717 17 6 0 -1.264169 2.047579 1.008181 18 1 0 -0.807459 2.647895 1.781508 19 1 0 -1.841377 2.633814 0.307602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.437449 0.000000 3 C 1.458054 1.346792 0.000000 4 H 1.088778 3.392714 2.183491 0.000000 5 H 2.184464 2.133467 1.088682 2.458377 0.000000 6 H 3.441672 1.090783 2.130098 4.305160 2.492589 7 O 4.135246 3.616805 3.811600 4.744276 4.255244 8 S 3.773819 3.971566 3.965279 4.313047 4.586702 9 O 4.482545 4.827667 4.932942 5.049354 5.707739 10 C 1.346963 2.831760 2.438178 2.134152 3.393913 11 H 2.130807 3.922034 3.442385 2.494722 4.306758 12 C 2.875171 1.473588 2.469962 3.962465 3.470886 13 C 4.218121 2.441624 3.675201 5.304647 4.572698 14 H 4.919077 3.452278 4.600902 6.002550 5.560353 15 H 4.877202 2.701578 4.043749 5.935797 4.763747 16 C 2.469661 2.526302 2.875689 3.471028 3.962957 17 C 3.674940 3.780232 4.218617 4.573085 5.305130 18 H 4.045121 4.663983 4.878972 4.766073 5.937784 19 H 4.600665 4.219793 4.919477 5.560743 6.002749 6 7 8 9 10 6 H 0.000000 7 O 3.923989 0.000000 8 S 4.595370 1.406111 0.000000 9 O 5.538980 2.628355 1.406355 0.000000 10 C 3.922450 4.248043 3.586964 3.878172 0.000000 11 H 5.012663 4.927030 4.007241 4.017049 1.090381 12 C 2.187931 3.755242 3.802538 4.246187 2.526283 13 C 2.637415 4.277554 4.502797 4.785793 3.780161 14 H 3.717685 4.842828 4.886946 4.864444 4.219833 15 H 2.436496 4.557899 5.074597 5.513737 4.663034 16 C 3.498767 4.084808 3.593101 3.696764 1.473480 17 C 4.658355 4.835837 4.146008 3.774768 2.441380 18 H 5.614134 5.441036 4.517132 3.923169 2.702853 19 H 4.923984 5.197003 4.654074 4.183445 3.452215 11 12 13 14 15 11 H 0.000000 12 C 3.497946 0.000000 13 C 4.657321 1.343487 0.000000 14 H 4.922989 2.141102 1.080291 0.000000 15 H 5.612465 2.136926 1.080176 1.800837 0.000000 16 C 2.186855 1.487013 2.485658 2.770756 3.486010 17 C 2.635940 2.485725 2.941279 2.699076 4.021403 18 H 2.436747 3.486684 4.021490 3.721790 5.101570 19 H 3.716499 2.770625 2.698700 2.079599 3.721726 16 17 18 19 16 C 0.000000 17 C 1.343477 0.000000 18 H 2.137893 1.080277 0.000000 19 H 2.141121 1.080578 1.800440 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1861402 0.7319878 0.6791265 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2323400447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 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 -0.000075 0.000488 Rot= 1.000000 0.000006 0.000074 -0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130421299595E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-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=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.40D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.99D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.18D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=7.88D-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 -0.000181481 -0.000032515 0.000132833 2 6 0.000026478 -0.000007101 0.000028960 3 6 -0.000048605 0.000012942 0.000073743 4 1 -0.000028400 -0.000000195 0.000005980 5 1 -0.000000332 0.000004110 0.000006520 6 1 0.000016957 0.000009502 0.000009848 7 8 0.000274810 0.000100487 -0.000241223 8 16 0.000226097 0.000006690 -0.000334079 9 8 0.000155419 -0.000006111 -0.000083847 10 6 -0.000200038 -0.000013524 0.000147031 11 1 -0.000032791 -0.000009320 0.000004513 12 6 -0.000033398 -0.000013235 0.000050255 13 6 -0.000044882 -0.000014512 0.000050154 14 1 -0.000007131 -0.000006665 0.000006617 15 1 0.000000565 0.000001010 0.000004297 16 6 -0.000083127 -0.000009406 0.000091701 17 6 -0.000043187 -0.000011427 0.000036380 18 1 -0.000009345 -0.000001421 0.000002005 19 1 0.000012391 -0.000009308 0.000008313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334079 RMS 0.000092833 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 = 0.000000013 at pt 9 Maximum DWI gradient std dev = 0.031752471 at pt 287 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.33936 # 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 -0.144986 -1.340811 1.886841 2 6 0 -1.496302 -1.548923 -0.131058 3 6 0 -0.744928 -2.134507 0.820974 4 1 0 0.442710 -1.871303 2.634251 5 1 0 -0.560234 -3.207375 0.830707 6 1 0 -1.948025 -2.128991 -0.936842 7 8 0 1.581857 -0.650437 -1.848193 8 16 0 1.988701 0.235401 -0.834817 9 8 0 2.115877 1.622578 -0.641588 10 6 0 -0.324963 -0.006812 1.935049 11 1 0 0.113277 0.599745 2.728117 12 6 0 -1.748447 -0.097197 -0.150044 13 6 0 -2.509519 0.441673 -1.117175 14 1 0 -2.731461 1.496524 -1.188335 15 1 0 -2.961581 -0.137790 -1.908785 16 6 0 -1.126158 0.713659 0.929992 17 6 0 -1.267235 2.047234 1.011242 18 1 0 -0.813760 2.647357 1.786615 19 1 0 -1.837746 2.634207 0.305811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.437474 0.000000 3 C 1.458066 1.346788 0.000000 4 H 1.088775 3.392732 2.183514 0.000000 5 H 2.184471 2.133467 1.088693 2.458405 0.000000 6 H 3.441709 1.090789 2.130115 4.305197 2.492610 7 O 4.172419 3.637429 3.839381 4.783353 4.278200 8 S 3.800591 3.977982 3.978799 4.343124 4.596059 9 O 4.504012 4.833932 4.943580 5.073245 5.714689 10 C 1.346948 2.831773 2.438159 2.134135 3.393896 11 H 2.130776 3.922041 3.442361 2.494678 4.306733 12 C 2.875163 1.473582 2.469931 3.962439 3.470869 13 C 4.218101 2.441620 3.675175 5.304594 4.572692 14 H 4.919048 3.452275 4.600873 6.002482 5.560344 15 H 4.877217 2.701602 4.043763 5.935776 4.763784 16 C 2.469637 2.526284 2.875635 3.471005 3.962908 17 C 3.674910 3.780167 4.218527 4.573073 5.305032 18 H 4.045094 4.663914 4.878876 4.766077 5.937670 19 H 4.600637 4.219717 4.919379 5.560732 6.002636 6 7 8 9 10 6 H 0.000000 7 O 3.934050 0.000000 8 S 4.593318 1.406115 0.000000 9 O 5.538659 2.628244 1.406332 0.000000 10 C 3.922465 4.285222 3.617163 3.905339 0.000000 11 H 5.012674 4.966114 4.042829 4.051112 1.090378 12 C 2.187937 3.778983 3.813898 4.258198 2.526280 13 C 2.637444 4.297261 4.511791 4.797396 3.780145 14 H 3.717712 4.863082 4.898504 4.879704 4.219808 15 H 2.436565 4.572669 5.079170 5.521346 4.663043 16 C 3.498742 4.112471 3.611874 3.715749 1.473476 17 C 4.658257 4.855009 4.158340 3.789146 2.441393 18 H 5.614025 5.461341 4.532463 3.940699 2.702882 19 H 4.923861 5.207907 4.658004 4.189522 3.452233 11 12 13 14 15 11 H 0.000000 12 C 3.497936 0.000000 13 C 4.657287 1.343486 0.000000 14 H 4.922941 2.141101 1.080293 0.000000 15 H 5.612448 2.136940 1.080178 1.800829 0.000000 16 C 2.186877 1.487014 2.485670 2.770773 3.486029 17 C 2.636038 2.485706 2.941301 2.699144 4.021405 18 H 2.436912 3.486670 4.021521 3.721870 5.101584 19 H 3.716597 2.770623 2.698773 2.079789 3.721748 16 17 18 19 16 C 0.000000 17 C 1.343475 0.000000 18 H 2.137892 1.080273 0.000000 19 H 2.141136 1.080580 1.800416 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1849149 0.7256937 0.6743264 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8584574279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000457 -0.000073 0.000488 Rot= 1.000000 0.000005 0.000076 -0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130932551959E-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=1.47D-02 Max=2.32D-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=1.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.34D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.14D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=7.74D-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 -0.000171307 -0.000031977 0.000121467 2 6 0.000032116 -0.000005887 0.000025974 3 6 -0.000040291 0.000016012 0.000068401 4 1 -0.000027857 0.000000067 0.000003954 5 1 0.000000449 0.000004803 0.000006311 6 1 0.000017846 0.000010600 0.000011124 7 8 0.000258461 0.000098592 -0.000219015 8 16 0.000186071 -0.000000119 -0.000310871 9 8 0.000148815 -0.000007810 -0.000080436 10 6 -0.000189616 -0.000011541 0.000137052 11 1 -0.000032418 -0.000009943 0.000001993 12 6 -0.000028001 -0.000012646 0.000046266 13 6 -0.000040984 -0.000013367 0.000047283 14 1 -0.000006612 -0.000007316 0.000006385 15 1 0.000000813 0.000001282 0.000004279 16 6 -0.000075091 -0.000007863 0.000086999 17 6 -0.000036865 -0.000011394 0.000032379 18 1 -0.000008808 -0.000001412 0.000001319 19 1 0.000013280 -0.000010082 0.000009136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310871 RMS 0.000085724 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.037580667 at pt 382 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.64446 # 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 -0.158445 -1.342351 1.898515 2 6 0 -1.494116 -1.548833 -0.129973 3 6 0 -0.748169 -2.134845 0.826052 4 1 0 0.423335 -1.873475 2.650089 5 1 0 -0.560640 -3.207243 0.834387 6 1 0 -1.938381 -2.128012 -0.940537 7 8 0 1.597252 -0.646113 -1.863861 8 16 0 1.994558 0.236120 -0.843566 9 8 0 2.125393 1.622406 -0.646544 10 6 0 -0.340318 -0.008649 1.947432 11 1 0 0.090542 0.597041 2.745189 12 6 0 -1.750870 -0.097890 -0.146461 13 6 0 -2.512869 0.440379 -1.113193 14 1 0 -2.739010 1.494502 -1.181917 15 1 0 -2.961842 -0.138900 -1.906697 16 6 0 -1.132981 0.712726 0.936281 17 6 0 -1.270002 2.046917 1.014232 18 1 0 -0.819862 2.646839 1.791696 19 1 0 -1.833530 2.634644 0.303831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.437502 0.000000 3 C 1.458080 1.346785 0.000000 4 H 1.088772 3.392750 2.183540 0.000000 5 H 2.184480 2.133469 1.088703 2.458438 0.000000 6 H 3.441751 1.090795 2.130138 4.305239 2.492641 7 O 4.209833 3.657571 3.866905 4.822888 4.300748 8 S 3.827009 3.983229 3.991446 4.373186 4.604488 9 O 4.525818 4.839881 4.954072 5.097644 5.721315 10 C 1.346934 2.831789 2.438143 2.134120 3.393879 11 H 2.130750 3.922050 3.442343 2.494644 4.306714 12 C 2.875140 1.473577 2.469894 3.962394 3.470848 13 C 4.218036 2.441628 3.675135 5.304480 4.572681 14 H 4.918955 3.452280 4.600820 6.002330 5.560322 15 H 4.877188 2.701644 4.043768 5.935695 4.763826 16 C 2.469607 2.526255 2.875568 3.470979 3.962842 17 C 3.674868 3.780059 4.218394 4.573061 5.304878 18 H 4.045061 4.663807 4.878740 4.766090 5.937500 19 H 4.600589 4.219582 4.919222 5.560711 6.002448 6 7 8 9 10 6 H 0.000000 7 O 3.943254 0.000000 8 S 4.589829 1.406126 0.000000 9 O 5.537718 2.628112 1.406316 0.000000 10 C 3.922482 4.322788 3.647084 3.933037 0.000000 11 H 5.012685 5.005891 4.078565 4.086055 1.090375 12 C 2.187946 3.802622 3.824362 4.270237 2.526264 13 C 2.637514 4.317066 4.520101 4.809202 3.780083 14 H 3.717779 4.883691 4.909650 4.895447 4.219717 15 H 2.436700 4.587422 5.082990 5.529028 4.663010 16 C 3.498700 4.140219 3.629945 3.734951 1.473473 17 C 4.658098 4.874113 4.169862 3.803564 2.441418 18 H 5.613856 5.481703 4.547210 3.958410 2.702930 19 H 4.923651 5.218479 4.660868 4.195345 3.452261 11 12 13 14 15 11 H 0.000000 12 C 3.497909 0.000000 13 C 4.657188 1.343483 0.000000 14 H 4.922800 2.141098 1.080295 0.000000 15 H 5.612370 2.136952 1.080180 1.800822 0.000000 16 C 2.186902 1.487016 2.485680 2.770788 3.486046 17 C 2.636177 2.485687 2.941363 2.699299 4.021435 18 H 2.437140 3.486656 4.021581 3.722014 5.101620 19 H 3.716733 2.770621 2.698936 2.080208 3.721837 16 17 18 19 16 C 0.000000 17 C 1.343471 0.000000 18 H 2.137889 1.080270 0.000000 19 H 2.141152 1.080582 1.800393 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1837885 0.7195725 0.6696378 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.4924757846 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000443 -0.000071 0.000487 Rot= 1.000000 0.000005 0.000077 -0.000015 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131406972529E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=1.47D-02 Max=2.34D-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=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=4.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.28D-07 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.96D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.10D-08 Max=5.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.16D-09 Max=7.62D-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 -0.000161706 -0.000031646 0.000110424 2 6 0.000036717 -0.000004859 0.000023542 3 6 -0.000032990 0.000018860 0.000063661 4 1 -0.000027346 0.000000315 0.000001936 5 1 0.000001114 0.000005492 0.000006172 6 1 0.000018604 0.000011684 0.000012480 7 8 0.000242551 0.000096647 -0.000197163 8 16 0.000150820 -0.000005205 -0.000290091 9 8 0.000142152 -0.000009746 -0.000077001 10 6 -0.000179623 -0.000009713 0.000127285 11 1 -0.000032033 -0.000010578 -0.000000538 12 6 -0.000023193 -0.000012200 0.000042519 13 6 -0.000037293 -0.000012309 0.000044494 14 1 -0.000006065 -0.000007986 0.000006138 15 1 0.000001032 0.000001547 0.000004270 16 6 -0.000067543 -0.000006420 0.000082584 17 6 -0.000031015 -0.000011574 0.000028618 18 1 -0.000008306 -0.000001412 0.000000664 19 1 0.000014123 -0.000010896 0.000010008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290091 RMS 0.000079265 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 = 0.000000014 at pt 12 Maximum DWI gradient std dev = 0.044147282 at pt 382 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.94956 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.009535 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.02268 -14.94956 2 -0.02263 -14.64446 3 -0.02258 -14.33936 4 -0.02252 -14.03426 5 -0.02246 -13.72916 6 -0.02240 -13.42406 7 -0.02233 -13.11896 8 -0.02226 -12.81385 9 -0.02218 -12.50875 10 -0.02209 -12.20365 11 -0.02200 -11.89854 12 -0.02191 -11.59344 13 -0.02180 -11.28834 14 -0.02169 -10.98323 15 -0.02157 -10.67813 16 -0.02144 -10.37303 17 -0.02131 -10.06793 18 -0.02116 -9.76283 19 -0.02100 -9.45772 20 -0.02083 -9.15262 21 -0.02064 -8.84751 22 -0.02044 -8.54240 23 -0.02022 -8.23729 24 -0.01998 -7.93218 25 -0.01972 -7.62707 26 -0.01944 -7.32196 27 -0.01913 -7.01685 28 -0.01880 -6.71176 29 -0.01843 -6.40667 30 -0.01803 -6.10158 31 -0.01759 -5.79650 32 -0.01712 -5.49142 33 -0.01659 -5.18634 34 -0.01602 -4.88125 35 -0.01540 -4.57616 36 -0.01471 -4.27106 37 -0.01396 -3.96595 38 -0.01314 -3.66084 39 -0.01224 -3.35573 40 -0.01126 -3.05061 41 -0.01020 -2.74550 42 -0.00906 -2.44039 43 -0.00784 -2.13528 44 -0.00654 -1.83019 45 -0.00518 -1.52512 46 -0.00380 -1.22006 47 -0.00246 -0.91502 48 -0.00126 -0.60999 49 -0.00036 -0.30500 50 0.00000 0.00000 51 -0.00046 0.30507 52 -0.00199 0.61012 53 -0.00469 0.91520 54 -0.00846 1.22028 55 -0.01299 1.52536 56 -0.01785 1.83040 57 -0.02262 2.13534 58 -0.02692 2.44003 59 -0.03054 2.74434 60 -0.03346 3.04844 61 -0.03574 3.35259 62 -0.03745 3.65643 63 -0.03870 3.95978 64 -0.03964 4.26333 65 -0.04035 4.56739 66 -0.04090 4.87177 67 -0.04131 5.17639 68 -0.04161 5.48116 69 -0.04179 5.78585 70 -0.04188 6.08696 -------------------------------------------------------------------------- Total number of points: 69 Total number of gradient calculations: 70 Total number of Hessian calculations: 70 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.158445 -1.342351 1.898515 2 6 0 -1.494116 -1.548833 -0.129973 3 6 0 -0.748169 -2.134845 0.826052 4 1 0 0.423335 -1.873475 2.650089 5 1 0 -0.560640 -3.207243 0.834387 6 1 0 -1.938381 -2.128012 -0.940537 7 8 0 1.597252 -0.646113 -1.863861 8 16 0 1.994558 0.236120 -0.843566 9 8 0 2.125393 1.622406 -0.646544 10 6 0 -0.340318 -0.008649 1.947432 11 1 0 0.090542 0.597041 2.745189 12 6 0 -1.750870 -0.097890 -0.146461 13 6 0 -2.512869 0.440379 -1.113193 14 1 0 -2.739010 1.494502 -1.181917 15 1 0 -2.961842 -0.138900 -1.906697 16 6 0 -1.132981 0.712726 0.936281 17 6 0 -1.270002 2.046917 1.014232 18 1 0 -0.819862 2.646839 1.791696 19 1 0 -1.833530 2.634644 0.303831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.437502 0.000000 3 C 1.458080 1.346785 0.000000 4 H 1.088772 3.392750 2.183540 0.000000 5 H 2.184480 2.133469 1.088703 2.458438 0.000000 6 H 3.441751 1.090795 2.130138 4.305239 2.492641 7 O 4.209833 3.657571 3.866905 4.822888 4.300748 8 S 3.827009 3.983229 3.991446 4.373186 4.604488 9 O 4.525818 4.839881 4.954072 5.097644 5.721315 10 C 1.346934 2.831789 2.438143 2.134120 3.393879 11 H 2.130750 3.922050 3.442343 2.494644 4.306714 12 C 2.875140 1.473577 2.469894 3.962394 3.470848 13 C 4.218036 2.441628 3.675135 5.304480 4.572681 14 H 4.918955 3.452280 4.600820 6.002330 5.560322 15 H 4.877188 2.701644 4.043768 5.935695 4.763826 16 C 2.469607 2.526255 2.875568 3.470979 3.962842 17 C 3.674868 3.780059 4.218394 4.573061 5.304878 18 H 4.045061 4.663807 4.878740 4.766090 5.937500 19 H 4.600589 4.219582 4.919222 5.560711 6.002448 6 7 8 9 10 6 H 0.000000 7 O 3.943254 0.000000 8 S 4.589829 1.406126 0.000000 9 O 5.537718 2.628112 1.406316 0.000000 10 C 3.922482 4.322788 3.647084 3.933037 0.000000 11 H 5.012685 5.005891 4.078565 4.086055 1.090375 12 C 2.187946 3.802622 3.824362 4.270237 2.526264 13 C 2.637514 4.317066 4.520101 4.809202 3.780083 14 H 3.717779 4.883691 4.909650 4.895447 4.219717 15 H 2.436700 4.587422 5.082990 5.529028 4.663010 16 C 3.498700 4.140219 3.629945 3.734951 1.473473 17 C 4.658098 4.874113 4.169862 3.803564 2.441418 18 H 5.613856 5.481703 4.547210 3.958410 2.702930 19 H 4.923651 5.218479 4.660868 4.195345 3.452261 11 12 13 14 15 11 H 0.000000 12 C 3.497909 0.000000 13 C 4.657188 1.343483 0.000000 14 H 4.922800 2.141098 1.080295 0.000000 15 H 5.612370 2.136952 1.080180 1.800822 0.000000 16 C 2.186902 1.487016 2.485680 2.770788 3.486046 17 C 2.636177 2.485687 2.941363 2.699299 4.021435 18 H 2.437140 3.486656 4.021581 3.722014 5.101620 19 H 3.716733 2.770621 2.698936 2.080208 3.721837 16 17 18 19 16 C 0.000000 17 C 1.343471 0.000000 18 H 2.137889 1.080270 0.000000 19 H 2.141152 1.080582 1.800393 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1837885 0.7195725 0.6696378 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18791 -1.11979 -1.09016 -1.01293 -0.99034 Alpha occ. eigenvalues -- -0.90308 -0.83645 -0.76737 -0.73636 -0.71973 Alpha occ. eigenvalues -- -0.62902 -0.60539 -0.59213 -0.56052 -0.54537 Alpha occ. eigenvalues -- -0.54082 -0.52826 -0.52407 -0.50572 -0.49315 Alpha occ. eigenvalues -- -0.48686 -0.44855 -0.44073 -0.44007 -0.42680 Alpha occ. eigenvalues -- -0.40082 -0.39845 -0.35217 -0.31891 Alpha virt. eigenvalues -- -0.02848 -0.01374 0.01563 0.03732 0.03872 Alpha virt. eigenvalues -- 0.09392 0.11306 0.13991 0.14255 0.15367 Alpha virt. eigenvalues -- 0.16714 0.18830 0.19675 0.19810 0.21134 Alpha virt. eigenvalues -- 0.21482 0.21774 0.21930 0.22186 0.22397 Alpha virt. eigenvalues -- 0.22759 0.22830 0.23975 0.30626 0.31412 Alpha virt. eigenvalues -- 0.31741 0.32912 0.35496 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.142631 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.152240 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.152301 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.853949 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850905 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846280 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.569307 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 4.859348 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.572100 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.177491 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847356 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.953020 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.352662 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841589 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841811 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.960362 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.343640 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841909 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 H 0.000000 5 H 0.000000 6 H 0.000000 7 O 0.000000 8 S 0.000000 9 O 0.000000 10 C 0.000000 11 H 0.000000 12 C 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841098 Mulliken charges: 1 1 C -0.142631 2 C -0.152240 3 C -0.152301 4 H 0.146051 5 H 0.149095 6 H 0.153720 7 O -0.569307 8 S 1.140652 9 O -0.572100 10 C -0.177491 11 H 0.152644 12 C 0.046980 13 C -0.352662 14 H 0.158411 15 H 0.158189 16 C 0.039638 17 C -0.343640 18 H 0.158091 19 H 0.158902 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003420 2 C 0.001480 3 C -0.003207 7 O -0.569307 8 S 1.140652 9 O -0.572100 10 C -0.024847 12 C 0.046980 13 C -0.036062 16 C 0.039638 17 C -0.026647 APT charges: 1 1 C -0.142631 2 C -0.152240 3 C -0.152301 4 H 0.146051 5 H 0.149095 6 H 0.153720 7 O -0.569307 8 S 1.140652 9 O -0.572100 10 C -0.177491 11 H 0.152644 12 C 0.046980 13 C -0.352662 14 H 0.158411 15 H 0.158189 16 C 0.039638 17 C -0.343640 18 H 0.158091 19 H 0.158902 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003420 2 C 0.001480 3 C -0.003207 7 O -0.569307 8 S 1.140652 9 O -0.572100 10 C -0.024847 12 C 0.046980 13 C -0.036062 16 C 0.039638 17 C -0.026647 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3214 Y= -0.2597 Z= 1.5564 Tot= 1.6103 N-N= 3.274924757846D+02 E-N=-5.836311826542D+02 KE=-3.417620139223D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.953 -4.724 123.804 33.551 14.537 67.096 This type of calculation cannot be archived. TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING DOESN'T HAPPEN AT ONCE. - WOODY ALLEN Job cpu time: 0 days 0 hours 4 minutes 56.5 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Tue Jan 30 16:08:07 2018.